mirror of https://gitlab.com/QEF/q-e.git
reference data updated, fixed printout of wall times
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@7030 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz
parent
bec462dfd2
commit
c8e9a5e2c2
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@ -1,10 +1,14 @@
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:27:21
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Program PWSCF v.4.2 starts on 30Aug2010 at 7:33:51
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
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Current dimensions of program pwscf are:
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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@ -14,7 +18,6 @@
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gamma-point specific algorithms are used
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bravais-lattice index = 1
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lattice parameter (a_0) = 10.0000 a.u.
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unit-cell volume = 1000.0000 (a.u.)^3
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@ -28,14 +31,15 @@
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mixing beta = 0.2500
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC (1100)
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EXX-fraction = 0.00
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celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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@ -44,6 +48,7 @@
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PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
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MD5 check sum: d6da5a82553ad3154c403480a52a616c
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Pseudo is Ultrasoft, Zval = 6.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 1269 points, 4 beta functions with:
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@ -69,7 +74,7 @@
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site n. atom positions (a_0 units)
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1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 2
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number of k points= 2
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
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@ -106,9 +111,9 @@
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negative rho (up, down): 0.507E-05 0.507E-05
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Starting wfc are 4 atomic + 2 random wfc
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total cpu time spent up to now is 0.58 secs
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total cpu time spent up to now is 0.70 secs
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per-process dynamical memory: 20.1 Mb
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per-process dynamical memory: 20.2 Mb
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Self-consistent Calculation
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@ -118,11 +123,11 @@
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negative rho (up, down): 0.481E-05 0.347E-05
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total cpu time spent up to now is 0.80 secs
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total cpu time spent up to now is 1.02 secs
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total energy = -31.33920764 Ry
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Harris-Foulkes estimate = -31.29442324 Ry
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estimated scf accuracy < 0.07324436 Ry
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estimated scf accuracy < 0.07324437 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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@ -133,10 +138,10 @@
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negative rho (up, down): 0.516E-02 0.809E-02
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total cpu time spent up to now is 1.00 secs
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total cpu time spent up to now is 1.23 secs
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total energy = -31.39998245 Ry
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Harris-Foulkes estimate = -31.33959399 Ry
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Harris-Foulkes estimate = -31.33959398 Ry
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estimated scf accuracy < 0.04368983 Ry
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total magnetization = 2.00 Bohr mag/cell
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@ -148,11 +153,11 @@
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negative rho (up, down): 0.391E-02 0.576E-02
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total cpu time spent up to now is 1.20 secs
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total cpu time spent up to now is 1.45 secs
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total energy = -31.40416753 Ry
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Harris-Foulkes estimate = -31.40393229 Ry
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estimated scf accuracy < 0.00032034 Ry
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Harris-Foulkes estimate = -31.40393228 Ry
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estimated scf accuracy < 0.00032035 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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@ -163,56 +168,52 @@
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negative rho (up, down): 0.301E-02 0.377E-02
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total cpu time spent up to now is 1.42 secs
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total cpu time spent up to now is 1.69 secs
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total energy = -31.40453068 Ry
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Harris-Foulkes estimate = -31.40428372 Ry
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estimated scf accuracy < 0.00005399 Ry
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total energy = -31.40453021 Ry
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Harris-Foulkes estimate = -31.40428373 Ry
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estimated scf accuracy < 0.00005381 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 5 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 9.00E-07, avg # of iterations = 1.5
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ethr = 8.97E-07, avg # of iterations = 1.5
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negative rho (up, down): 0.218E-02 0.243E-02
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total cpu time spent up to now is 1.61 secs
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total cpu time spent up to now is 1.91 secs
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total energy = -31.40461209 Ry
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Harris-Foulkes estimate = -31.40454667 Ry
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estimated scf accuracy < 0.00001098 Ry
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total energy = -31.40461203 Ry
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Harris-Foulkes estimate = -31.40454595 Ry
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estimated scf accuracy < 0.00001080 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 6 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 1.83E-07, avg # of iterations = 2.0
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ethr = 1.80E-07, avg # of iterations = 2.0
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negative rho (up, down): 0.147E-02 0.164E-02
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negative rho (up, down): 0.146E-02 0.164E-02
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total cpu time spent up to now is 1.82 secs
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total cpu time spent up to now is 2.13 secs
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total energy = -31.40463700 Ry
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Harris-Foulkes estimate = -31.40461450 Ry
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estimated scf accuracy < 0.00000266 Ry
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total energy = -31.40463686 Ry
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Harris-Foulkes estimate = -31.40461449 Ry
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estimated scf accuracy < 0.00000267 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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iteration # 7 ecut= 25.00 Ry beta=0.25
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Davidson diagonalization with overlap
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ethr = 4.44E-08, avg # of iterations = 2.0
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ethr = 4.45E-08, avg # of iterations = 2.0
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negative rho (up, down): 0.147E-04 0.255E-06
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87 2.000000 -2.000000 -2.000000 0.121133E-02 0.919329E-19
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88 2.000000 -2.000000 2.000000 0.121133E-02 0.100541E-18
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89 2.000000 2.000000 -2.000000 0.121133E-02 0.833167E-19
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90 2.000000 2.000000 2.000000 0.121133E-02 0.202209E-19
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total cpu time spent up to now is 1.99 secs
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total cpu time spent up to now is 2.32 secs
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End of self-consistent calculation
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@ -221,26 +222,26 @@
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k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
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-24.3307 -9.6418 -9.6418 -9.6418 -0.4603 4.4794
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-24.3321 -9.6431 -9.6431 -9.6431 -0.4604 4.4793
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
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-21.1114 -6.6322 -6.6322 -6.6322 -0.3150 4.5497
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-21.1126 -6.6333 -6.6333 -6.6333 -0.3151 4.5496
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highest occupied, lowest unoccupied level (ev): -6.6322 -0.4603
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highest occupied, lowest unoccupied level (ev): -6.6333 -0.4604
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! total energy = -31.40467439 Ry
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Harris-Foulkes estimate = -31.40463742 Ry
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estimated scf accuracy < 0.00000004 Ry
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! total energy = -31.40467441 Ry
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Harris-Foulkes estimate = -31.40463739 Ry
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estimated scf accuracy < 4.3E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -32.01427021 Ry
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hartree contribution = 17.23528328 Ry
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xc contribution = -6.41141645 Ry
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one-electron contribution = -32.01476609 Ry
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hartree contribution = 17.23592618 Ry
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xc contribution = -6.41156350 Ry
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ewald contribution = -10.21427100 Ry
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total magnetization = 2.00 Bohr mag/cell
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@ -250,39 +251,47 @@
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Writing output data file pwscf.save
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PWSCF : 2.08s CPU time, 2.17s wall time
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init_run : 0.53s CPU
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electrons : 1.41s CPU
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init_run : 0.55s CPU 0.62s WALL ( 1 calls)
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electrons : 1.50s CPU 1.62s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU
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potinit : 0.07s CPU
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wfcinit : 0.01s CPU 0.07s WALL ( 1 calls)
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potinit : 0.08s CPU 0.08s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.18s CPU ( 7 calls, 0.025 s avg)
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sum_band : 0.48s CPU ( 7 calls, 0.068 s avg)
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v_of_rho : 0.29s CPU ( 8 calls, 0.037 s avg)
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newd : 0.21s CPU ( 8 calls, 0.026 s avg)
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mix_rho : 0.11s CPU ( 7 calls, 0.015 s avg)
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c_bands : 0.19s CPU 0.23s WALL ( 7 calls)
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sum_band : 0.47s CPU 0.49s WALL ( 7 calls)
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v_of_rho : 0.30s CPU 0.30s WALL ( 8 calls)
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newd : 0.22s CPU 0.23s WALL ( 8 calls)
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mix_rho : 0.14s CPU 0.14s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU ( 30 calls, 0.000 s avg)
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regterg : 0.16s CPU ( 14 calls, 0.012 s avg)
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init_us_2 : 0.01s CPU 0.01s WALL ( 30 calls)
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regterg : 0.18s CPU 0.21s WALL ( 14 calls)
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Called by *egterg:
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h_psi : 0.14s CPU ( 59 calls, 0.002 s avg)
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s_psi : 0.00s CPU ( 59 calls, 0.000 s avg)
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g_psi : 0.01s CPU ( 43 calls, 0.000 s avg)
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rdiaghg : 0.00s CPU ( 57 calls, 0.000 s avg)
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h_psi : 0.15s CPU 0.16s WALL ( 59 calls)
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s_psi : 0.00s CPU 0.00s WALL ( 59 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 43 calls)
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rdiaghg : 0.01s CPU 0.10s WALL ( 57 calls)
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Called by h_psi:
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add_vuspsi : 0.00s CPU ( 59 calls, 0.000 s avg)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 59 calls)
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General routines
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calbec : 0.01s CPU ( 73 calls, 0.000 s avg)
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cft3 : 0.29s CPU ( 111 calls, 0.003 s avg)
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cft3s : 0.12s CPU ( 328 calls, 0.000 s avg)
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interpolate : 0.11s CPU ( 30 calls, 0.004 s avg)
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davcio : 0.00s CPU ( 44 calls, 0.000 s avg)
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calbec : 0.00s CPU 0.00s WALL ( 73 calls)
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fft : 0.48s CPU 0.49s WALL ( 125 calls)
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ffts : 0.01s CPU 0.02s WALL ( 30 calls)
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fftw : 0.13s CPU 0.12s WALL ( 300 calls)
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interpolate : 0.17s CPU 0.17s WALL ( 30 calls)
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davcio : 0.00s CPU 0.00s WALL ( 44 calls)
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PWSCF : 2.17s CPU 2.43s WALL
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This run was terminated on: 7:33:54 30Aug2010
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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@ -1,10 +1,14 @@
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Program PWSCF v.4.1a starts ...
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Today is 11Jul2009 at 9:27:23
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Program PWSCF v.4.2 starts on 30Aug2010 at 7:33:54
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|
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For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
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This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
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Current dimensions of program pwscf are:
|
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Current dimensions of program PWSCF are:
|
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Max number of different atomic species (ntypx) = 10
|
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Max number of k-points (npk) = 40000
|
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Max angular momentum in pseudopotentials (lmaxx) = 3
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@ -14,7 +18,6 @@
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gamma-point specific algorithms are used
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|
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|
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|
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bravais-lattice index = 1
|
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lattice parameter (a_0) = 10.0000 a.u.
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unit-cell volume = 1000.0000 (a.u.)^3
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@ -28,14 +31,15 @@
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mixing beta = 0.2500
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PW PBE PBE (1434)
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EXX-fraction = 0.00
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celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of a_0)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
|
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/a_0)
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b(1) = ( 1.000000 0.000000 0.000000 )
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@ -44,6 +48,7 @@
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|
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PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF
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MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
|
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Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
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@ -65,7 +70,7 @@
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site n. atom positions (a_0 units)
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1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 1
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number of k points= 1
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cart. coord. in units 2pi/a_0
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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|
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@ -95,9 +100,9 @@
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negative rho (up, down): 0.747E-05 0.000E+00
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Starting wfc are 4 atomic + 2 random wfc
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total cpu time spent up to now is 0.61 secs
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total cpu time spent up to now is 0.67 secs
|
||||
|
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per-process dynamical memory: 18.9 Mb
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||||
per-process dynamical memory: 18.7 Mb
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||||
|
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Self-consistent Calculation
|
||||
|
||||
|
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@ -113,9 +118,9 @@
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negative rho (up, down): 0.581E-05 0.000E+00
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total cpu time spent up to now is 0.86 secs
|
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total cpu time spent up to now is 0.94 secs
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|
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total energy = -31.37477510 Ry
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total energy = -31.37477509 Ry
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Harris-Foulkes estimate = -31.37476840 Ry
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estimated scf accuracy < 0.00028196 Ry
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@ -125,7 +130,7 @@
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negative rho (up, down): 0.122E-03 0.000E+00
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|
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total cpu time spent up to now is 1.04 secs
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||||
total cpu time spent up to now is 1.83 secs
|
||||
|
||||
total energy = -31.37481964 Ry
|
||||
Harris-Foulkes estimate = -31.37477962 Ry
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|
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@ -137,7 +142,7 @@
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|
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negative rho (up, down): 0.209E-03 0.000E+00
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|
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total cpu time spent up to now is 1.22 secs
|
||||
total cpu time spent up to now is 2.04 secs
|
||||
|
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total energy = -31.37484015 Ry
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Harris-Foulkes estimate = -31.37482967 Ry
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||||
|
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@ -149,65 +154,61 @@
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|
||||
negative rho (up, down): 0.121E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.41 secs
|
||||
total cpu time spent up to now is 2.24 secs
|
||||
|
||||
total energy = -31.37483699 Ry
|
||||
Harris-Foulkes estimate = -31.37484098 Ry
|
||||
total energy = -31.37483696 Ry
|
||||
Harris-Foulkes estimate = -31.37484097 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.06E-10, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.723E-04 0.000E+00
|
||||
negative rho (up, down): 0.709E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.59 secs
|
||||
total cpu time spent up to now is 2.45 secs
|
||||
|
||||
total energy = -31.37483548 Ry
|
||||
Harris-Foulkes estimate = -31.37483704 Ry
|
||||
total energy = -31.37483542 Ry
|
||||
Harris-Foulkes estimate = -31.37483701 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
iteration # 6 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.03E-10, avg # of iterations = 2.0
|
||||
ethr = 1.76E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.448E-04 0.000E+00
|
||||
negative rho (up, down): 0.449E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.77 secs
|
||||
total cpu time spent up to now is 2.66 secs
|
||||
|
||||
total energy = -31.37483510 Ry
|
||||
Harris-Foulkes estimate = -31.37483549 Ry
|
||||
estimated scf accuracy < 0.00000009 Ry
|
||||
Harris-Foulkes estimate = -31.37483542 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.03E-10, avg # of iterations = 2.0
|
||||
ethr = 1.76E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.473E-05 0.000E+00
|
||||
87 2.000000 -2.000000 -2.000000 0.177511E-02 0.805359E-19
|
||||
88 2.000000 -2.000000 2.000000 0.177511E-02 0.137789E-20
|
||||
89 2.000000 2.000000 -2.000000 0.177511E-02 0.120746E-18
|
||||
90 2.000000 2.000000 2.000000 0.177511E-02 0.737123E-19
|
||||
|
||||
total cpu time spent up to now is 1.93 secs
|
||||
total cpu time spent up to now is 2.84 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-23.2946 -8.2858 -8.2858 -8.2858 -0.5461 4.3571
|
||||
-23.2947 -8.2858 -8.2858 -8.2858 -0.5460 4.3573
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -8.2858 -0.5461
|
||||
highest occupied, lowest unoccupied level (ev): -8.2858 -0.5460
|
||||
|
||||
! total energy = -31.37483338 Ry
|
||||
Harris-Foulkes estimate = -31.37483512 Ry
|
||||
estimated scf accuracy < 7.6E-10 Ry
|
||||
! total energy = -31.37483337 Ry
|
||||
Harris-Foulkes estimate = -31.37483510 Ry
|
||||
estimated scf accuracy < 1.7E-10 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -31.90043248 Ry
|
||||
hartree contribution = 17.20547909 Ry
|
||||
xc contribution = -6.46560898 Ry
|
||||
one-electron contribution = -31.90047304 Ry
|
||||
hartree contribution = 17.20553212 Ry
|
||||
xc contribution = -6.46562145 Ry
|
||||
ewald contribution = -10.21427100 Ry
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
|
@ -215,48 +216,56 @@
|
|||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -14.44
|
||||
-0.00009817 0.00000000 0.00000000 -14.44 0.00 0.00
|
||||
0.00000000 -0.00009817 0.00000000 0.00 -14.44 0.00
|
||||
0.00000000 0.00000000 -0.00009817 0.00 0.00 -14.44
|
||||
total stress (Ry/bohr**3) (kbar) P= -14.43
|
||||
-0.00009812 0.00000000 0.00000000 -14.43 0.00 0.00
|
||||
0.00000000 -0.00009812 0.00000000 0.00 -14.43 0.00
|
||||
0.00000000 0.00000000 -0.00009812 0.00 0.00 -14.43
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 2.23s CPU time, 2.33s wall time
|
||||
|
||||
init_run : 0.57s CPU
|
||||
electrons : 1.32s CPU
|
||||
stress : 0.23s CPU
|
||||
init_run : 0.58s CPU 0.60s WALL ( 1 calls)
|
||||
electrons : 1.43s CPU 2.17s WALL ( 1 calls)
|
||||
stress : 0.23s CPU 0.23s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.11s CPU
|
||||
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.12s CPU 0.13s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.10s CPU ( 8 calls, 0.012 s avg)
|
||||
sum_band : 0.31s CPU ( 8 calls, 0.039 s avg)
|
||||
v_of_rho : 0.71s CPU ( 8 calls, 0.088 s avg)
|
||||
newd : 0.16s CPU ( 8 calls, 0.021 s avg)
|
||||
mix_rho : 0.05s CPU ( 8 calls, 0.006 s avg)
|
||||
c_bands : 0.11s CPU 0.10s WALL ( 8 calls)
|
||||
sum_band : 0.30s CPU 0.31s WALL ( 8 calls)
|
||||
v_of_rho : 0.79s CPU 0.83s WALL ( 8 calls)
|
||||
newd : 0.18s CPU 0.18s WALL ( 8 calls)
|
||||
mix_rho : 0.07s CPU 0.07s WALL ( 8 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 17 calls, 0.000 s avg)
|
||||
regterg : 0.09s CPU ( 8 calls, 0.012 s avg)
|
||||
init_us_2 : 0.01s CPU 0.01s WALL ( 17 calls)
|
||||
regterg : 0.10s CPU 0.10s WALL ( 8 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.08s CPU ( 35 calls, 0.002 s avg)
|
||||
s_psi : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
g_psi : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 33 calls, 0.000 s avg)
|
||||
h_psi : 0.09s CPU 0.08s WALL ( 35 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
g_psi : 0.01s CPU 0.00s WALL ( 26 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 33 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 44 calls, 0.000 s avg)
|
||||
cft3 : 0.32s CPU ( 125 calls, 0.003 s avg)
|
||||
cft3s : 0.07s CPU ( 186 calls, 0.000 s avg)
|
||||
interpolate : 0.06s CPU ( 16 calls, 0.004 s avg)
|
||||
davcio : 0.00s CPU ( 7 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 44 calls)
|
||||
fft : 0.52s CPU 0.53s WALL ( 133 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 16 calls)
|
||||
fftw : 0.06s CPU 0.06s WALL ( 170 calls)
|
||||
interpolate : 0.09s CPU 0.09s WALL ( 16 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 7 calls)
|
||||
|
||||
|
||||
PWSCF : 2.37s CPU 3.19s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:33:57 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:27:26
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:33:57
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 1000.0000 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.2500
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE (1434)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pbe-rrkjus.UPF
|
||||
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
|
|
@ -69,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
|
@ -106,9 +111,9 @@
|
|||
negative rho (up, down): 0.373E-05 0.373E-05
|
||||
Starting wfc are 4 atomic + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.75 secs
|
||||
total cpu time spent up to now is 0.83 secs
|
||||
|
||||
per-process dynamical memory: 23.9 Mb
|
||||
per-process dynamical memory: 24.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -118,9 +123,9 @@
|
|||
|
||||
negative rho (up, down): 0.339E-05 0.244E-05
|
||||
|
||||
total cpu time spent up to now is 1.15 secs
|
||||
total cpu time spent up to now is 1.27 secs
|
||||
|
||||
total energy = -31.42254110 Ry
|
||||
total energy = -31.42254109 Ry
|
||||
Harris-Foulkes estimate = -31.37476882 Ry
|
||||
estimated scf accuracy < 0.07309526 Ry
|
||||
|
||||
|
|
@ -133,11 +138,11 @@
|
|||
|
||||
negative rho (up, down): 0.478E-02 0.771E-02
|
||||
|
||||
total cpu time spent up to now is 1.47 secs
|
||||
total cpu time spent up to now is 1.64 secs
|
||||
|
||||
total energy = -31.48686160 Ry
|
||||
Harris-Foulkes estimate = -31.42287798 Ry
|
||||
estimated scf accuracy < 0.04338329 Ry
|
||||
total energy = -31.48686282 Ry
|
||||
Harris-Foulkes estimate = -31.42287799 Ry
|
||||
estimated scf accuracy < 0.04338330 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
|
@ -148,11 +153,11 @@
|
|||
|
||||
negative rho (up, down): 0.359E-02 0.540E-02
|
||||
|
||||
total cpu time spent up to now is 1.81 secs
|
||||
total cpu time spent up to now is 2.03 secs
|
||||
|
||||
total energy = -31.49073516 Ry
|
||||
Harris-Foulkes estimate = -31.49015573 Ry
|
||||
estimated scf accuracy < 0.00031332 Ry
|
||||
total energy = -31.49073518 Ry
|
||||
Harris-Foulkes estimate = -31.49015711 Ry
|
||||
estimated scf accuracy < 0.00031327 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
|
@ -161,102 +166,102 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.22E-06, avg # of iterations = 7.0
|
||||
|
||||
negative rho (up, down): 0.277E-02 0.354E-02
|
||||
negative rho (up, down): 0.276E-02 0.354E-02
|
||||
|
||||
total cpu time spent up to now is 2.16 secs
|
||||
total cpu time spent up to now is 2.43 secs
|
||||
|
||||
total energy = -31.49118470 Ry
|
||||
Harris-Foulkes estimate = -31.49084501 Ry
|
||||
estimated scf accuracy < 0.00003999 Ry
|
||||
total energy = -31.49118492 Ry
|
||||
Harris-Foulkes estimate = -31.49084487 Ry
|
||||
estimated scf accuracy < 0.00004021 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.66E-07, avg # of iterations = 2.0
|
||||
ethr = 6.70E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.199E-02 0.227E-02
|
||||
|
||||
total cpu time spent up to now is 2.51 secs
|
||||
total cpu time spent up to now is 2.82 secs
|
||||
|
||||
total energy = -31.49107595 Ry
|
||||
Harris-Foulkes estimate = -31.49120650 Ry
|
||||
estimated scf accuracy < 0.00001143 Ry
|
||||
total energy = -31.49107596 Ry
|
||||
Harris-Foulkes estimate = -31.49120673 Ry
|
||||
estimated scf accuracy < 0.00001163 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.91E-07, avg # of iterations = 2.0
|
||||
ethr = 1.94E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.134E-02 0.152E-02
|
||||
|
||||
total cpu time spent up to now is 2.86 secs
|
||||
total cpu time spent up to now is 3.22 secs
|
||||
|
||||
total energy = -31.49106150 Ry
|
||||
Harris-Foulkes estimate = -31.49108067 Ry
|
||||
estimated scf accuracy < 0.00000085 Ry
|
||||
total energy = -31.49106149 Ry
|
||||
Harris-Foulkes estimate = -31.49108072 Ry
|
||||
estimated scf accuracy < 0.00000083 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.41E-08, avg # of iterations = 2.0
|
||||
ethr = 1.38E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.896E-03 0.101E-02
|
||||
|
||||
total cpu time spent up to now is 3.22 secs
|
||||
total cpu time spent up to now is 3.62 secs
|
||||
|
||||
total energy = -31.49110104 Ry
|
||||
total energy = -31.49110119 Ry
|
||||
Harris-Foulkes estimate = -31.49106225 Ry
|
||||
estimated scf accuracy < 0.00000004 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 8 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.35E-10, avg # of iterations = 2.5
|
||||
ethr = 5.61E-10, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 0.588E-03 0.658E-03
|
||||
|
||||
total cpu time spent up to now is 3.58 secs
|
||||
total cpu time spent up to now is 4.03 secs
|
||||
|
||||
total energy = -31.49108425 Ry
|
||||
Harris-Foulkes estimate = -31.49110149 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
total energy = -31.49108424 Ry
|
||||
Harris-Foulkes estimate = -31.49110164 Ry
|
||||
estimated scf accuracy < 0.00000004 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 9 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.44E-10, avg # of iterations = 2.0
|
||||
ethr = 5.61E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.368E-03 0.422E-03
|
||||
|
||||
total cpu time spent up to now is 3.94 secs
|
||||
total cpu time spent up to now is 4.43 secs
|
||||
|
||||
total energy = -31.49105618 Ry
|
||||
Harris-Foulkes estimate = -31.49108434 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
total energy = -31.49105602 Ry
|
||||
Harris-Foulkes estimate = -31.49108433 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 10 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.35E-10, avg # of iterations = 2.5
|
||||
ethr = 3.25E-10, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 0.229E-03 0.270E-03
|
||||
negative rho (up, down): 0.230E-03 0.270E-03
|
||||
|
||||
total cpu time spent up to now is 4.32 secs
|
||||
total cpu time spent up to now is 4.85 secs
|
||||
|
||||
total energy = -31.49104044 Ry
|
||||
Harris-Foulkes estimate = -31.49105626 Ry
|
||||
total energy = -31.49104047 Ry
|
||||
Harris-Foulkes estimate = -31.49105611 Ry
|
||||
estimated scf accuracy < 0.00000013 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
|
|
@ -264,14 +269,14 @@
|
|||
|
||||
iteration # 11 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.35E-10, avg # of iterations = 2.5
|
||||
ethr = 3.25E-10, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 0.141E-03 0.166E-03
|
||||
|
||||
total cpu time spent up to now is 4.70 secs
|
||||
total cpu time spent up to now is 5.27 secs
|
||||
|
||||
total energy = -31.49104694 Ry
|
||||
Harris-Foulkes estimate = -31.49104046 Ry
|
||||
total energy = -31.49104696 Ry
|
||||
Harris-Foulkes estimate = -31.49104050 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
|
|
@ -279,29 +284,29 @@
|
|||
|
||||
iteration # 12 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.35E-10, avg # of iterations = 2.5
|
||||
ethr = 3.25E-10, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 0.881E-04 0.991E-04
|
||||
negative rho (up, down): 0.881E-04 0.992E-04
|
||||
|
||||
total cpu time spent up to now is 5.08 secs
|
||||
total cpu time spent up to now is 5.69 secs
|
||||
|
||||
total energy = -31.49105207 Ry
|
||||
Harris-Foulkes estimate = -31.49104698 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
total energy = -31.49105208 Ry
|
||||
Harris-Foulkes estimate = -31.49104699 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.00 Bohr mag/cell
|
||||
|
||||
iteration # 13 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.35E-10, avg # of iterations = 2.5
|
||||
ethr = 3.25E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.570E-04 0.572E-04
|
||||
|
||||
total cpu time spent up to now is 5.46 secs
|
||||
total cpu time spent up to now is 6.11 secs
|
||||
|
||||
total energy = -31.49105167 Ry
|
||||
Harris-Foulkes estimate = -31.49105209 Ry
|
||||
total energy = -31.49105166 Ry
|
||||
Harris-Foulkes estimate = -31.49105210 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
|
|
@ -309,13 +314,13 @@
|
|||
|
||||
iteration # 14 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.35E-10, avg # of iterations = 2.0
|
||||
ethr = 3.25E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.386E-04 0.322E-04
|
||||
negative rho (up, down): 0.387E-04 0.322E-04
|
||||
|
||||
total cpu time spent up to now is 5.84 secs
|
||||
total cpu time spent up to now is 6.54 secs
|
||||
|
||||
total energy = -31.49104864 Ry
|
||||
total energy = -31.49104866 Ry
|
||||
Harris-Foulkes estimate = -31.49105167 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
|
|
@ -324,14 +329,14 @@
|
|||
|
||||
iteration # 15 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.00E-10, avg # of iterations = 1.5
|
||||
ethr = 2.42E-10, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 0.275E-04 0.182E-04
|
||||
|
||||
total cpu time spent up to now is 6.22 secs
|
||||
total cpu time spent up to now is 6.96 secs
|
||||
|
||||
total energy = -31.49104771 Ry
|
||||
Harris-Foulkes estimate = -31.49104864 Ry
|
||||
total energy = -31.49104772 Ry
|
||||
Harris-Foulkes estimate = -31.49104867 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
|
|
@ -339,15 +344,11 @@
|
|||
|
||||
iteration # 16 ecut= 25.00 Ry beta=0.25
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.00E-10, avg # of iterations = 2.0
|
||||
ethr = 2.42E-10, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.112E-04 0.307E-06
|
||||
87 2.000000 -2.000000 -2.000000 0.121219E-02 0.681097E-19
|
||||
88 2.000000 -2.000000 2.000000 0.121219E-02 0.116296E-18
|
||||
89 2.000000 2.000000 -2.000000 0.121219E-02 0.636263E-19
|
||||
90 2.000000 2.000000 2.000000 0.121219E-02 0.798502E-20
|
||||
|
||||
total cpu time spent up to now is 6.57 secs
|
||||
total cpu time spent up to now is 7.34 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -356,26 +357,26 @@
|
|||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-24.6090 -9.5345 -9.5345 -9.5345 -0.6452 4.2820
|
||||
-24.6088 -9.5343 -9.5343 -9.5343 -0.6451 4.2820
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
|
||||
|
||||
-21.2291 -6.3582 -6.3582 -6.3582 -0.4149 4.4495
|
||||
-21.2289 -6.3580 -6.3580 -6.3580 -0.4149 4.4495
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -6.3582 -0.6452
|
||||
highest occupied, lowest unoccupied level (ev): -6.3580 -0.6451
|
||||
|
||||
! total energy = -31.49104734 Ry
|
||||
Harris-Foulkes estimate = -31.49104772 Ry
|
||||
estimated scf accuracy < 2.5E-09 Ry
|
||||
! total energy = -31.49104735 Ry
|
||||
Harris-Foulkes estimate = -31.49104773 Ry
|
||||
estimated scf accuracy < 4.6E-09 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -31.96127117 Ry
|
||||
hartree contribution = 17.29461681 Ry
|
||||
xc contribution = -6.61012198 Ry
|
||||
one-electron contribution = -31.96122559 Ry
|
||||
hartree contribution = 17.29455687 Ry
|
||||
xc contribution = -6.61010763 Ry
|
||||
ewald contribution = -10.21427100 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
|
|
@ -386,48 +387,56 @@
|
|||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -15.02
|
||||
-0.00010210 0.00000000 0.00000000 -15.02 0.00 0.00
|
||||
0.00000000 -0.00010210 0.00000000 0.00 -15.02 0.00
|
||||
0.00000000 0.00000000 -0.00010210 0.00 0.00 -15.02
|
||||
total stress (Ry/bohr**3) (kbar) P= -15.03
|
||||
-0.00010216 0.00000000 0.00000000 -15.03 0.00 0.00
|
||||
0.00000000 -0.00010216 0.00000000 0.00 -15.03 0.00
|
||||
0.00000000 0.00000000 -0.00010216 0.00 0.00 -15.03
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 7.00s CPU time, 7.23s wall time
|
||||
|
||||
init_run : 0.70s CPU
|
||||
electrons : 5.82s CPU
|
||||
stress : 0.35s CPU
|
||||
init_run : 0.75s CPU 0.77s WALL ( 1 calls)
|
||||
electrons : 6.33s CPU 6.52s WALL ( 1 calls)
|
||||
stress : 0.35s CPU 0.36s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.24s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.26s CPU 0.28s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.39s CPU ( 16 calls, 0.025 s avg)
|
||||
sum_band : 1.09s CPU ( 16 calls, 0.068 s avg)
|
||||
v_of_rho : 3.33s CPU ( 17 calls, 0.196 s avg)
|
||||
newd : 0.45s CPU ( 17 calls, 0.026 s avg)
|
||||
mix_rho : 0.29s CPU ( 16 calls, 0.018 s avg)
|
||||
c_bands : 0.40s CPU 0.41s WALL ( 16 calls)
|
||||
sum_band : 1.10s CPU 1.10s WALL ( 16 calls)
|
||||
v_of_rho : 3.66s CPU 3.79s WALL ( 17 calls)
|
||||
newd : 0.47s CPU 0.49s WALL ( 17 calls)
|
||||
mix_rho : 0.38s CPU 0.39s WALL ( 16 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 68 calls, 0.000 s avg)
|
||||
regterg : 0.38s CPU ( 32 calls, 0.012 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 68 calls)
|
||||
regterg : 0.38s CPU 0.38s WALL ( 32 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.30s CPU ( 118 calls, 0.003 s avg)
|
||||
s_psi : 0.00s CPU ( 118 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 84 calls, 0.000 s avg)
|
||||
rdiaghg : 0.02s CPU ( 116 calls, 0.000 s avg)
|
||||
h_psi : 0.32s CPU 0.31s WALL ( 117 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 117 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 83 calls)
|
||||
rdiaghg : 0.01s CPU 0.01s WALL ( 115 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 118 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 117 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU ( 152 calls, 0.000 s avg)
|
||||
cft3 : 1.28s CPU ( 494 calls, 0.003 s avg)
|
||||
cft3s : 0.27s CPU ( 732 calls, 0.000 s avg)
|
||||
interpolate : 0.26s CPU ( 66 calls, 0.004 s avg)
|
||||
davcio : 0.00s CPU ( 100 calls, 0.000 s avg)
|
||||
calbec : 0.01s CPU 0.01s WALL ( 151 calls)
|
||||
fft : 2.08s CPU 2.09s WALL ( 526 calls)
|
||||
ffts : 0.04s CPU 0.04s WALL ( 66 calls)
|
||||
fftw : 0.23s CPU 0.25s WALL ( 662 calls)
|
||||
interpolate : 0.36s CPU 0.36s WALL ( 66 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 100 calls)
|
||||
|
||||
|
||||
PWSCF : 7.55s CPU 7.79s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:34: 5 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
107
tests/atom.ref
107
tests/atom.ref
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:27:20
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:34: 5
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 1000.0000 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.2500
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
|
||||
MD5 check sum: d6da5a82553ad3154c403480a52a616c
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
|
|
@ -65,7 +70,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -95,9 +100,9 @@
|
|||
negative rho (up, down): 0.101E-04 0.000E+00
|
||||
Starting wfc are 4 atomic + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.53 secs
|
||||
total cpu time spent up to now is 0.56 secs
|
||||
|
||||
per-process dynamical memory: 15.5 Mb
|
||||
per-process dynamical memory: 15.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -113,10 +118,10 @@
|
|||
|
||||
negative rho (up, down): 0.823E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.70 secs
|
||||
total cpu time spent up to now is 0.75 secs
|
||||
|
||||
total energy = -31.29441669 Ry
|
||||
Harris-Foulkes estimate = -31.29442351 Ry
|
||||
total energy = -31.29441668 Ry
|
||||
Harris-Foulkes estimate = -31.29442350 Ry
|
||||
estimated scf accuracy < 0.00028065 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.25
|
||||
|
|
@ -125,9 +130,9 @@
|
|||
|
||||
negative rho (up, down): 0.117E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.81 secs
|
||||
total cpu time spent up to now is 0.87 secs
|
||||
|
||||
total energy = -31.29443470 Ry
|
||||
total energy = -31.29443469 Ry
|
||||
Harris-Foulkes estimate = -31.29442173 Ry
|
||||
estimated scf accuracy < 0.00012409 Ry
|
||||
|
||||
|
|
@ -137,10 +142,10 @@
|
|||
|
||||
negative rho (up, down): 0.210E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.92 secs
|
||||
total cpu time spent up to now is 0.99 secs
|
||||
|
||||
total energy = -31.29444837 Ry
|
||||
Harris-Foulkes estimate = -31.29444520 Ry
|
||||
Harris-Foulkes estimate = -31.29444521 Ry
|
||||
estimated scf accuracy < 0.00001257 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.25
|
||||
|
|
@ -148,12 +153,8 @@
|
|||
ethr = 2.09E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.703E-05 0.000E+00
|
||||
87 2.000000 -2.000000 -2.000000 0.176667E-02 0.232434E-19
|
||||
88 2.000000 -2.000000 2.000000 0.176667E-02 0.874924E-19
|
||||
89 2.000000 2.000000 -2.000000 0.176667E-02 0.925841E-19
|
||||
90 2.000000 2.000000 2.000000 0.176667E-02 0.776750E-19
|
||||
|
||||
total cpu time spent up to now is 1.01 secs
|
||||
total cpu time spent up to now is 1.09 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -169,48 +170,56 @@
|
|||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -31.95310535 Ry
|
||||
hartree contribution = 17.14598589 Ry
|
||||
xc contribution = -6.27306438 Ry
|
||||
one-electron contribution = -31.95310771 Ry
|
||||
hartree contribution = 17.14598891 Ry
|
||||
xc contribution = -6.27306504 Ry
|
||||
ewald contribution = -10.21427100 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 1.08s CPU time, 1.17s wall time
|
||||
|
||||
init_run : 0.50s CPU
|
||||
electrons : 0.48s CPU
|
||||
init_run : 0.51s CPU 0.51s WALL ( 1 calls)
|
||||
electrons : 0.50s CPU 0.53s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.03s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.07s CPU ( 5 calls, 0.013 s avg)
|
||||
sum_band : 0.19s CPU ( 5 calls, 0.038 s avg)
|
||||
v_of_rho : 0.08s CPU ( 5 calls, 0.016 s avg)
|
||||
newd : 0.10s CPU ( 5 calls, 0.021 s avg)
|
||||
mix_rho : 0.02s CPU ( 5 calls, 0.005 s avg)
|
||||
c_bands : 0.07s CPU 0.07s WALL ( 5 calls)
|
||||
sum_band : 0.18s CPU 0.20s WALL ( 5 calls)
|
||||
v_of_rho : 0.08s CPU 0.09s WALL ( 5 calls)
|
||||
newd : 0.11s CPU 0.11s WALL ( 5 calls)
|
||||
mix_rho : 0.03s CPU 0.03s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 11 calls, 0.000 s avg)
|
||||
regterg : 0.06s CPU ( 5 calls, 0.013 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
|
||||
regterg : 0.06s CPU 0.07s WALL ( 5 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.05s CPU ( 26 calls, 0.002 s avg)
|
||||
s_psi : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
g_psi : 0.00s CPU ( 20 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 24 calls, 0.000 s avg)
|
||||
h_psi : 0.05s CPU 0.05s WALL ( 26 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
rdiaghg : 0.01s CPU 0.00s WALL ( 24 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 31 calls, 0.000 s avg)
|
||||
cft3 : 0.11s CPU ( 39 calls, 0.003 s avg)
|
||||
cft3s : 0.04s CPU ( 121 calls, 0.000 s avg)
|
||||
interpolate : 0.04s CPU ( 10 calls, 0.004 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
fft : 0.18s CPU 0.18s WALL ( 44 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 10 calls)
|
||||
fftw : 0.05s CPU 0.04s WALL ( 111 calls)
|
||||
interpolate : 0.05s CPU 0.06s WALL ( 10 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 1.11s CPU 1.17s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:34: 6 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
126
tests/berry.ref
126
tests/berry.ref
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:27:33
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:34: 6
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 7.369900 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Pb read from file Pb.pz-d-van.UPF
|
||||
MD5 check sum: 538fb1cee63a8844ad826065d2f15c46
|
||||
Pseudo is Ultrasoft, Zval = 14.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 899 points, 6 beta functions with:
|
||||
|
|
@ -53,6 +59,7 @@
|
|||
1.000 1.000
|
||||
|
||||
PseudoPot. # 2 for Ti read from file Ti.pz-sp-van_ak.UPF
|
||||
MD5 check sum: f67a6ac64ee61a7ecf7fe5a85c09e74a
|
||||
Pseudo is Ultrasoft, Zval = 12.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 851 points, 6 beta functions with:
|
||||
|
|
@ -66,6 +73,7 @@
|
|||
1.000 1.000
|
||||
|
||||
PseudoPot. # 3 for O read from file O.pz-van_ak.UPF
|
||||
MD5 check sum: a88cfb3d8e2d890594819b68c625574b
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 737 points, 4 beta functions with:
|
||||
|
|
@ -93,7 +101,7 @@
|
|||
4 O tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
|
||||
5 O tau( 5) = ( 0.5000000 0.0000000 0.5000000 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000
|
||||
|
||||
|
|
@ -117,9 +125,9 @@
|
|||
starting charge 42.99817, renormalised to 44.00000
|
||||
Starting wfc are 31 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.80 secs
|
||||
total cpu time spent up to now is 1.87 secs
|
||||
|
||||
per-process dynamical memory: 33.8 Mb
|
||||
per-process dynamical memory: 36.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -127,7 +135,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.89 secs
|
||||
total cpu time spent up to now is 1.99 secs
|
||||
|
||||
total energy = -333.61778354 Ry
|
||||
Harris-Foulkes estimate = -334.04944849 Ry
|
||||
|
|
@ -137,7 +145,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.18E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.99 secs
|
||||
total cpu time spent up to now is 2.10 secs
|
||||
|
||||
total energy = -333.70190517 Ry
|
||||
Harris-Foulkes estimate = -333.77699944 Ry
|
||||
|
|
@ -147,7 +155,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.17E-04, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 2.09 secs
|
||||
total cpu time spent up to now is 2.21 secs
|
||||
|
||||
total energy = -333.71435499 Ry
|
||||
Harris-Foulkes estimate = -333.73141351 Ry
|
||||
|
|
@ -157,7 +165,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.48E-05, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.20 secs
|
||||
total cpu time spent up to now is 2.33 secs
|
||||
|
||||
total energy = -333.71630592 Ry
|
||||
Harris-Foulkes estimate = -333.71977928 Ry
|
||||
|
|
@ -167,7 +175,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.58E-05, avg # of iterations = 5.0
|
||||
|
||||
total cpu time spent up to now is 2.33 secs
|
||||
total cpu time spent up to now is 2.48 secs
|
||||
|
||||
total energy = -333.71725342 Ry
|
||||
Harris-Foulkes estimate = -333.71819520 Ry
|
||||
|
|
@ -177,7 +185,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.08E-06, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 2.43 secs
|
||||
total cpu time spent up to now is 2.59 secs
|
||||
|
||||
total energy = -333.71743793 Ry
|
||||
Harris-Foulkes estimate = -333.71753856 Ry
|
||||
|
|
@ -187,7 +195,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.60E-07, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 2.55 secs
|
||||
total cpu time spent up to now is 2.73 secs
|
||||
|
||||
total energy = -333.71752825 Ry
|
||||
Harris-Foulkes estimate = -333.71754162 Ry
|
||||
|
|
@ -197,7 +205,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.22E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 2.65 secs
|
||||
total cpu time spent up to now is 2.83 secs
|
||||
|
||||
total energy = -333.71752345 Ry
|
||||
Harris-Foulkes estimate = -333.71753037 Ry
|
||||
|
|
@ -207,7 +215,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.87E-08, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.76 secs
|
||||
total cpu time spent up to now is 2.95 secs
|
||||
|
||||
total energy = -333.71752703 Ry
|
||||
Harris-Foulkes estimate = -333.71752709 Ry
|
||||
|
|
@ -217,7 +225,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.12E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 2.86 secs
|
||||
total cpu time spent up to now is 3.06 secs
|
||||
|
||||
total energy = -333.71752697 Ry
|
||||
Harris-Foulkes estimate = -333.71752693 Ry
|
||||
|
|
@ -227,7 +235,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.47E-10, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.96 secs
|
||||
total cpu time spent up to now is 3.18 secs
|
||||
|
||||
total energy = -333.71752740 Ry
|
||||
Harris-Foulkes estimate = -333.71752685 Ry
|
||||
|
|
@ -237,7 +245,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.20E-11, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.07 secs
|
||||
total cpu time spent up to now is 3.29 secs
|
||||
|
||||
total energy = -333.71752732 Ry
|
||||
Harris-Foulkes estimate = -333.71752730 Ry
|
||||
|
|
@ -247,7 +255,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.04E-12, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.17 secs
|
||||
total cpu time spent up to now is 3.40 secs
|
||||
|
||||
total energy = -333.71752725 Ry
|
||||
Harris-Foulkes estimate = -333.71752725 Ry
|
||||
|
|
@ -257,7 +265,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.79E-13, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 3.27 secs
|
||||
total cpu time spent up to now is 3.52 secs
|
||||
|
||||
total energy = -333.71752721 Ry
|
||||
Harris-Foulkes estimate = -333.71752720 Ry
|
||||
|
|
@ -267,7 +275,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.54E-14, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 3.38 secs
|
||||
total cpu time spent up to now is 3.64 secs
|
||||
|
||||
total energy = -333.71752717 Ry
|
||||
Harris-Foulkes estimate = -333.71752717 Ry
|
||||
|
|
@ -276,16 +284,8 @@
|
|||
iteration # 16 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.38E-15, avg # of iterations = 3.0
|
||||
172 -2.000000 -2.000000 -2.000000 0.910019E-02 0.414737E-04
|
||||
173 -2.000000 -2.000000 2.000000 0.910019E-02 -0.414737E-04
|
||||
174 -2.000000 2.000000 -2.000000 0.910019E-02 0.414737E-04
|
||||
175 -2.000000 2.000000 2.000000 0.910019E-02 -0.414737E-04
|
||||
176 2.000000 -2.000000 -2.000000 0.910019E-02 0.414737E-04
|
||||
177 2.000000 -2.000000 2.000000 0.910019E-02 -0.414737E-04
|
||||
178 2.000000 2.000000 -2.000000 0.910019E-02 0.414737E-04
|
||||
179 2.000000 2.000000 2.000000 0.910019E-02 -0.414737E-04
|
||||
|
||||
total cpu time spent up to now is 3.49 secs
|
||||
total cpu time spent up to now is 3.75 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -305,7 +305,7 @@
|
|||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -80.23093261 Ry
|
||||
hartree contribution = 67.73579906 Ry
|
||||
hartree contribution = 67.73579907 Ry
|
||||
xc contribution = -49.67975058 Ry
|
||||
ewald contribution = -271.54264303 Ry
|
||||
|
||||
|
|
@ -313,40 +313,48 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 3.57s CPU time, 3.71s wall time
|
||||
|
||||
init_run : 1.71s CPU
|
||||
electrons : 1.68s CPU
|
||||
init_run : 1.71s CPU 1.73s WALL ( 1 calls)
|
||||
electrons : 1.83s CPU 1.88s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.02s CPU
|
||||
potinit : 0.02s CPU
|
||||
realus : 0.32s CPU
|
||||
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
realus : 0.29s CPU 0.31s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.99s CPU ( 16 calls, 0.062 s avg)
|
||||
sum_band : 0.33s CPU ( 16 calls, 0.021 s avg)
|
||||
v_of_rho : 0.12s CPU ( 17 calls, 0.007 s avg)
|
||||
newd : 0.06s CPU ( 17 calls, 0.003 s avg)
|
||||
mix_rho : 0.08s CPU ( 16 calls, 0.005 s avg)
|
||||
c_bands : 1.10s CPU 1.14s WALL ( 16 calls)
|
||||
sum_band : 0.35s CPU 0.35s WALL ( 16 calls)
|
||||
v_of_rho : 0.12s CPU 0.12s WALL ( 17 calls)
|
||||
newd : 0.06s CPU 0.06s WALL ( 17 calls)
|
||||
mix_rho : 0.09s CPU 0.09s WALL ( 16 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.03s CPU ( 33 calls, 0.001 s avg)
|
||||
cegterg : 0.92s CPU ( 16 calls, 0.058 s avg)
|
||||
init_us_2 : 0.03s CPU 0.03s WALL ( 33 calls)
|
||||
cegterg : 1.03s CPU 1.06s WALL ( 16 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.59s CPU ( 63 calls, 0.009 s avg)
|
||||
s_psi : 0.04s CPU ( 63 calls, 0.001 s avg)
|
||||
g_psi : 0.02s CPU ( 46 calls, 0.000 s avg)
|
||||
cdiaghg : 0.10s CPU ( 62 calls, 0.002 s avg)
|
||||
h_psi : 0.70s CPU 0.70s WALL ( 63 calls)
|
||||
s_psi : 0.05s CPU 0.05s WALL ( 63 calls)
|
||||
g_psi : 0.02s CPU 0.02s WALL ( 46 calls)
|
||||
cdiaghg : 0.11s CPU 0.14s WALL ( 62 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.06s CPU ( 63 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.05s CPU 0.06s WALL ( 63 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.07s CPU ( 79 calls, 0.001 s avg)
|
||||
cft3 : 0.12s CPU ( 115 calls, 0.001 s avg)
|
||||
cft3s : 0.48s CPU ( 2431 calls, 0.000 s avg)
|
||||
interpolate : 0.06s CPU ( 33 calls, 0.002 s avg)
|
||||
davcio : 0.00s CPU ( 16 calls, 0.000 s avg)
|
||||
calbec : 0.08s CPU 0.08s WALL ( 79 calls)
|
||||
fft : 0.15s CPU 0.16s WALL ( 115 calls)
|
||||
ffts : 0.02s CPU 0.02s WALL ( 33 calls)
|
||||
fftw : 0.60s CPU 0.60s WALL ( 2396 calls)
|
||||
interpolate : 0.07s CPU 0.07s WALL ( 33 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
|
||||
|
||||
|
||||
PWSCF : 3.71s CPU 3.89s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:34:10 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -41,6 +41,7 @@ if test "`echo -e`" = "-e" ; then ECHO=echo ; else ECHO="echo -e" ; fi
|
|||
ESPRESSO_ROOT=`cd .. ; pwd`
|
||||
#PARA_PREFIX="env OMP_NUM_THREADS=2"
|
||||
#PARA_PREFIX="mpirun -np 2"
|
||||
PARA_PREFIX=" "
|
||||
#PARA_POSTFIX="-npool 2"
|
||||
ESPRESSO_TMPDIR=$ESPRESSO_ROOT/tmp/
|
||||
ESPRESSO_PSEUDO=$ESPRESSO_ROOT/pseudo/
|
||||
|
|
@ -226,10 +227,9 @@ check_nscf () {
|
|||
get_times () {
|
||||
# convert from "1h23m45.6s" to seconds
|
||||
# the following line prevents cases such as "2m 7.5s"
|
||||
grep 'WALL time' $1.ref | sed 's/m /m0/' > $1.tmp
|
||||
# in order to get cpu instead of wall time, replace $3 to $6
|
||||
tref=`awk '/WALL time/ \
|
||||
{ str = $6; h = m = s = 0;
|
||||
grep 'WALL$' $1.ref | sed 's/m /m0/' > $1.tmp
|
||||
# in order to get cpu instead of wall time, replace $3 to $5
|
||||
tref=`awk '{ str = $5; h = m = s = 0;
|
||||
if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
|
||||
if (split(str, x, "m") == 2) { m = x[1]; str = x[2]; }
|
||||
if (split(str, x, "s") == 2) { s = x[1]; str = x[2]; }
|
||||
|
|
@ -237,9 +237,8 @@ get_times () {
|
|||
END { printf("%.2f\n", t); }' \
|
||||
$1.tmp`
|
||||
# as above for file *.out
|
||||
grep 'WALL time' $1.out | sed 's/m /m0/' > $1.tmp
|
||||
tout=`awk '/WALL time/ \
|
||||
{ str = $6; h = m = s = 0;
|
||||
grep 'WALL$' $1.out | sed 's/m /m0/' > $1.tmp
|
||||
tout=`awk '{ str = $5; h = m = s = 0;
|
||||
if (split(str, x, "h") == 2) { h = x[1]; str = x[2]; }
|
||||
if (split(str, x, "m") == 2) { m = x[1]; str = x[2]; }
|
||||
if (split(str, x, "s") == 2) { s = x[1]; str = x[2]; }
|
||||
|
|
|
|||
|
|
@ -1,8 +1,8 @@
|
|||
|
||||
Program PWSCF v.4.1 starts on 9Sep2009 at 15:30:53
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:34:18
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please acknowledge
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
|
|
@ -16,7 +16,6 @@
|
|||
file N.pbe-paw_kj.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
Message from routine setup:
|
||||
the system is metallic, specify occupations
|
||||
|
||||
|
|
@ -34,14 +33,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -50,6 +50,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for N read from file N.pbe-paw_kj.UPF
|
||||
MD5 check sum: 784def1e20c8513c628b118ec611e520
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
||||
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -76,7 +77,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 N tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
|
@ -105,9 +106,9 @@
|
|||
negative rho (up, down): 0.126E-05 0.126E-05
|
||||
Starting wfc are 4 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.01 secs
|
||||
total cpu time spent up to now is 1.08 secs
|
||||
|
||||
per-process dynamical memory: 21.4 Mb
|
||||
per-process dynamical memory: 22.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -117,11 +118,11 @@
|
|||
|
||||
negative rho (up, down): 0.854E-04 0.158E-03
|
||||
|
||||
total cpu time spent up to now is 1.46 secs
|
||||
total cpu time spent up to now is 1.56 secs
|
||||
|
||||
total energy = -27.79894186 Ry
|
||||
Harris-Foulkes estimate = -27.59737527 Ry
|
||||
estimated scf accuracy < 0.11031304 Ry
|
||||
estimated scf accuracy < 0.11033578 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
|
@ -130,69 +131,69 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.21E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.200E-03 0.659E-03
|
||||
negative rho (up, down): 0.200E-03 0.656E-03
|
||||
|
||||
total cpu time spent up to now is 1.89 secs
|
||||
total cpu time spent up to now is 2.02 secs
|
||||
|
||||
total energy = -27.82554173 Ry
|
||||
total energy = -27.82554333 Ry
|
||||
Harris-Foulkes estimate = -27.80281123 Ry
|
||||
estimated scf accuracy < 0.01571479 Ry
|
||||
estimated scf accuracy < 0.01576348 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.14E-04, avg # of iterations = 1.5
|
||||
ethr = 3.15E-04, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 0.202E-03 0.578E-03
|
||||
|
||||
total cpu time spent up to now is 2.33 secs
|
||||
total cpu time spent up to now is 2.49 secs
|
||||
|
||||
total energy = -27.82653907 Ry
|
||||
Harris-Foulkes estimate = -27.82678537 Ry
|
||||
estimated scf accuracy < 0.00042203 Ry
|
||||
total energy = -27.82653945 Ry
|
||||
Harris-Foulkes estimate = -27.82678276 Ry
|
||||
estimated scf accuracy < 0.00041956 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.44E-06, avg # of iterations = 2.0
|
||||
ethr = 8.39E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.241E-03 0.520E-03
|
||||
|
||||
total cpu time spent up to now is 2.79 secs
|
||||
total cpu time spent up to now is 2.98 secs
|
||||
|
||||
total energy = -27.82662058 Ry
|
||||
Harris-Foulkes estimate = -27.82661478 Ry
|
||||
estimated scf accuracy < 0.00000312 Ry
|
||||
total energy = -27.82662062 Ry
|
||||
Harris-Foulkes estimate = -27.82661484 Ry
|
||||
estimated scf accuracy < 0.00000273 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.24E-08, avg # of iterations = 2.5
|
||||
ethr = 5.46E-08, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 0.241E-03 0.522E-03
|
||||
negative rho (up, down): 0.241E-03 0.521E-03
|
||||
|
||||
total cpu time spent up to now is 3.26 secs
|
||||
total cpu time spent up to now is 3.48 secs
|
||||
|
||||
total energy = -27.82662305 Ry
|
||||
Harris-Foulkes estimate = -27.82662346 Ry
|
||||
estimated scf accuracy < 0.00000076 Ry
|
||||
total energy = -27.82662306 Ry
|
||||
Harris-Foulkes estimate = -27.82662344 Ry
|
||||
estimated scf accuracy < 0.00000077 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.52E-08, avg # of iterations = 2.0
|
||||
ethr = 1.54E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.242E-03 0.521E-03
|
||||
|
||||
total cpu time spent up to now is 3.68 secs
|
||||
total cpu time spent up to now is 3.92 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -201,28 +202,28 @@
|
|||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-19.8776 -8.2463 -8.2463 -8.2463
|
||||
-19.8775 -8.2462 -8.2462 -8.2462
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-15.2899 -4.0718 -4.0718 -4.0718
|
||||
-15.2898 -4.0717 -4.0717 -4.0717
|
||||
|
||||
! total energy = -27.82662328 Ry
|
||||
Harris-Foulkes estimate = -27.82662328 Ry
|
||||
Harris-Foulkes estimate = -27.82662329 Ry
|
||||
estimated scf accuracy < 0.00000006 Ry
|
||||
|
||||
total all-electron energy = -109.125425 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -30.96977215 Ry
|
||||
hartree contribution = 16.58300952 Ry
|
||||
xc contribution = -5.12489959 Ry
|
||||
one-electron contribution = -30.96976347 Ry
|
||||
hartree contribution = 16.58299987 Ry
|
||||
xc contribution = -5.12489816 Ry
|
||||
ewald contribution = -0.00000003 Ry
|
||||
one-center paw contrib. = -8.31496102 Ry
|
||||
one-center paw contrib. = -8.31496149 Ry
|
||||
|
||||
total magnetization = 3.00 Bohr mag/cell
|
||||
absolute magnetization = 3.00 Bohr mag/cell
|
||||
|
|
@ -231,43 +232,50 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 3.77s CPU time, 3.88s wall time
|
||||
|
||||
init_run : 0.79s CPU
|
||||
electrons : 2.67s CPU
|
||||
init_run : 0.81s CPU 0.83s WALL ( 1 calls)
|
||||
electrons : 2.78s CPU 2.85s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.30s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.32s CPU 0.33s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.24s CPU ( 6 calls, 0.040 s avg)
|
||||
sum_band : 0.36s CPU ( 6 calls, 0.060 s avg)
|
||||
v_of_rho : 1.08s CPU ( 7 calls, 0.155 s avg)
|
||||
newd : 0.18s CPU ( 7 calls, 0.026 s avg)
|
||||
mix_rho : 0.10s CPU ( 6 calls, 0.017 s avg)
|
||||
c_bands : 0.31s CPU 0.31s WALL ( 6 calls)
|
||||
sum_band : 0.32s CPU 0.32s WALL ( 6 calls)
|
||||
v_of_rho : 1.16s CPU 1.20s WALL ( 7 calls)
|
||||
newd : 0.16s CPU 0.16s WALL ( 7 calls)
|
||||
mix_rho : 0.11s CPU 0.12s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 26 calls, 0.001 s avg)
|
||||
regterg : 0.22s CPU ( 12 calls, 0.018 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 26 calls)
|
||||
regterg : 0.29s CPU 0.29s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.20s CPU ( 34 calls, 0.006 s avg)
|
||||
s_psi : 0.00s CPU ( 34 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 20 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 32 calls, 0.000 s avg)
|
||||
h_psi : 0.28s CPU 0.28s WALL ( 34 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 34 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 20 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 34 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 34 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 46 calls, 0.000 s avg)
|
||||
cft3 : 0.38s CPU ( 160 calls, 0.002 s avg)
|
||||
cft3s : 0.19s CPU ( 154 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
|
||||
calbec : 0.01s CPU 0.01s WALL ( 46 calls)
|
||||
fft : 0.57s CPU 0.56s WALL ( 172 calls)
|
||||
fftw : 0.29s CPU 0.28s WALL ( 156 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 38 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 0.90s CPU ( 7 calls, 0.129 s avg)
|
||||
PAW_ddot : 0.03s CPU ( 36 calls, 0.001 s avg)
|
||||
PAW_symme : 0.00s CPU ( 7 calls, 0.000 s avg)
|
||||
PAW_pot : 0.92s CPU 0.93s WALL ( 7 calls)
|
||||
PAW_ddot : 0.04s CPU 0.03s WALL ( 36 calls)
|
||||
PAW_symme : 0.00s CPU 0.00s WALL ( 13 calls)
|
||||
|
||||
PWSCF : 3.91s CPU 4.03s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:34:22 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,8 +1,8 @@
|
|||
|
||||
Program PWSCF v.4.1 starts on 9Sep2009 at 15:30:57
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:34:22
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please acknowledge
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
|
|
@ -18,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
|
|
@ -32,6 +31,7 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
EXX-fraction = 0.00
|
||||
nstep = 50
|
||||
|
||||
|
||||
|
|
@ -39,9 +39,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -50,6 +50,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for N read from file N.pbe-paw_kj.UPF
|
||||
MD5 check sum: 784def1e20c8513c628b118ec611e520
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
||||
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -62,6 +63,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for H read from file H.pbe-paw_kj.UPF
|
||||
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
|
||||
Pseudo is Projector augmented-wave, Zval = 1.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: PSQ
|
||||
|
|
@ -87,7 +89,7 @@
|
|||
4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
|
||||
5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -116,9 +118,9 @@
|
|||
negative rho (up, down): 0.482E-03 0.000E+00
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.03 secs
|
||||
total cpu time spent up to now is 1.13 secs
|
||||
|
||||
per-process dynamical memory: 18.1 Mb
|
||||
per-process dynamical memory: 19.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -128,35 +130,35 @@
|
|||
|
||||
negative rho (up, down): 0.310E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.31 secs
|
||||
total cpu time spent up to now is 1.43 secs
|
||||
|
||||
total energy = -31.58206331 Ry
|
||||
Harris-Foulkes estimate = -33.30200371 Ry
|
||||
estimated scf accuracy < 2.27208689 Ry
|
||||
estimated scf accuracy < 2.30328662 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.580E-02 0.000E+00
|
||||
negative rho (up, down): 0.579E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.58 secs
|
||||
total cpu time spent up to now is 1.72 secs
|
||||
|
||||
total energy = -32.20646497 Ry
|
||||
total energy = -32.20740114 Ry
|
||||
Harris-Foulkes estimate = -32.59234171 Ry
|
||||
estimated scf accuracy < 0.68171557 Ry
|
||||
estimated scf accuracy < 0.70328421 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.52E-03, avg # of iterations = 2.0
|
||||
ethr = 8.79E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.125E-01 0.000E+00
|
||||
negative rho (up, down): 0.126E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.84 secs
|
||||
total cpu time spent up to now is 2.01 secs
|
||||
|
||||
total energy = -32.33989299 Ry
|
||||
Harris-Foulkes estimate = -32.34663808 Ry
|
||||
estimated scf accuracy < 0.01270933 Ry
|
||||
total energy = -32.33992912 Ry
|
||||
Harris-Foulkes estimate = -32.34660989 Ry
|
||||
estimated scf accuracy < 0.01273090 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -164,65 +166,65 @@
|
|||
|
||||
negative rho (up, down): 0.104E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.15 secs
|
||||
total cpu time spent up to now is 2.34 secs
|
||||
|
||||
total energy = -32.34426567 Ry
|
||||
Harris-Foulkes estimate = -32.34495066 Ry
|
||||
estimated scf accuracy < 0.00148415 Ry
|
||||
total energy = -32.34426201 Ry
|
||||
Harris-Foulkes estimate = -32.34496310 Ry
|
||||
estimated scf accuracy < 0.00151548 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.86E-05, avg # of iterations = 3.0
|
||||
ethr = 1.89E-05, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.108E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.44 secs
|
||||
total cpu time spent up to now is 2.65 secs
|
||||
|
||||
total energy = -32.34433067 Ry
|
||||
Harris-Foulkes estimate = -32.34434514 Ry
|
||||
estimated scf accuracy < 0.00003079 Ry
|
||||
total energy = -32.34433098 Ry
|
||||
Harris-Foulkes estimate = -32.34434483 Ry
|
||||
estimated scf accuracy < 0.00002973 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.85E-07, avg # of iterations = 4.0
|
||||
ethr = 3.72E-07, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 0.109E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.76 secs
|
||||
total cpu time spent up to now is 2.99 secs
|
||||
|
||||
total energy = -32.34434239 Ry
|
||||
Harris-Foulkes estimate = -32.34435583 Ry
|
||||
estimated scf accuracy < 0.00003060 Ry
|
||||
total energy = -32.34434241 Ry
|
||||
Harris-Foulkes estimate = -32.34435614 Ry
|
||||
estimated scf accuracy < 0.00003172 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.82E-07, avg # of iterations = 1.0
|
||||
ethr = 3.72E-07, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.109E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.05 secs
|
||||
total cpu time spent up to now is 3.29 secs
|
||||
|
||||
total energy = -32.34434546 Ry
|
||||
Harris-Foulkes estimate = -32.34434556 Ry
|
||||
estimated scf accuracy < 0.00000035 Ry
|
||||
total energy = -32.34434547 Ry
|
||||
Harris-Foulkes estimate = -32.34434557 Ry
|
||||
estimated scf accuracy < 0.00000041 Ry
|
||||
|
||||
iteration # 8 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.34E-09, avg # of iterations = 3.0
|
||||
ethr = 5.12E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.109E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.31 secs
|
||||
total cpu time spent up to now is 3.57 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-33.6495 -22.3917 -22.3917 -22.3917 -7.0409 -3.7176 -3.7176 -3.7176
|
||||
-33.6494 -22.3917 -22.3917 -22.3917 -7.0410 -3.7176 -3.7176 -3.7176
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -22.3917 -7.0409
|
||||
highest occupied, lowest unoccupied level (ev): -22.3917 -7.0410
|
||||
|
||||
! total energy = -32.34434571 Ry
|
||||
! total energy = -32.34434569 Ry
|
||||
Harris-Foulkes estimate = -32.34434573 Ry
|
||||
estimated scf accuracy < 0.00000005 Ry
|
||||
|
||||
|
|
@ -230,11 +232,11 @@
|
|||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -82.06710299 Ry
|
||||
hartree contribution = 38.91733313 Ry
|
||||
xc contribution = -8.21270071 Ry
|
||||
one-electron contribution = -82.06686626 Ry
|
||||
hartree contribution = 38.91703603 Ry
|
||||
xc contribution = -8.21265201 Ry
|
||||
ewald contribution = 27.33665144 Ry
|
||||
one-center paw contrib. = -8.31852658 Ry
|
||||
one-center paw contrib. = -8.31851490 Ry
|
||||
|
||||
convergence has been achieved in 8 iterations
|
||||
|
||||
|
|
@ -243,19 +245,19 @@
|
|||
|
||||
negative rho (up, down): 0.109E-01 0.000E+00
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.15456333 0.15456333 0.15456333
|
||||
atom 3 type 2 force = -0.15456333 -0.15456333 0.15456333
|
||||
atom 4 type 2 force = -0.15456333 0.15456333 -0.15456333
|
||||
atom 5 type 2 force = 0.15456333 -0.15456333 -0.15456333
|
||||
atom 2 type 2 force = 0.15457343 0.15457343 0.15457343
|
||||
atom 3 type 2 force = -0.15457343 -0.15457343 0.15457343
|
||||
atom 4 type 2 force = -0.15457343 0.15457343 -0.15457343
|
||||
atom 5 type 2 force = 0.15457343 -0.15457343 -0.15457343
|
||||
|
||||
Total force = 0.535423 Total SCF correction = 0.000098
|
||||
Total force = 0.535458 Total SCF correction = 0.000139
|
||||
|
||||
BFGS Geometry Optimization
|
||||
|
||||
number of scf cycles = 1
|
||||
number of bfgs steps = 0
|
||||
|
||||
energy new = -32.3443457065 Ry
|
||||
energy new = -32.3443456924 Ry
|
||||
|
||||
new trust radius = 0.5000000000 bohr
|
||||
new conv_thr = 0.0000001000 Ry
|
||||
|
|
@ -279,9 +281,9 @@ H 1.144337567 -1.144337567 -1.144337567
|
|||
|
||||
negative rho (up, down): 0.481E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.74 secs
|
||||
total cpu time spent up to now is 4.07 secs
|
||||
|
||||
per-process dynamical memory: 18.1 Mb
|
||||
per-process dynamical memory: 26.6 Mb
|
||||
alpha, beta MT = 2.00000000000000 0.250000000000000
|
||||
|
||||
Self-consistent Calculation
|
||||
|
|
@ -292,101 +294,101 @@ H 1.144337567 -1.144337567 -1.144337567
|
|||
|
||||
negative rho (up, down): 0.593E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.17 secs
|
||||
total cpu time spent up to now is 4.54 secs
|
||||
|
||||
total energy = -32.41532573 Ry
|
||||
Harris-Foulkes estimate = -32.47233648 Ry
|
||||
estimated scf accuracy < 0.08622993 Ry
|
||||
total energy = -32.41535614 Ry
|
||||
Harris-Foulkes estimate = -32.47231487 Ry
|
||||
estimated scf accuracy < 0.08747150 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.08E-03, avg # of iterations = 2.0
|
||||
ethr = 1.09E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.631E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.43 secs
|
||||
total cpu time spent up to now is 4.82 secs
|
||||
|
||||
total energy = -32.43834114 Ry
|
||||
Harris-Foulkes estimate = -32.46666709 Ry
|
||||
estimated scf accuracy < 0.05446391 Ry
|
||||
total energy = -32.43837464 Ry
|
||||
Harris-Foulkes estimate = -32.46665176 Ry
|
||||
estimated scf accuracy < 0.05547739 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.81E-04, avg # of iterations = 1.0
|
||||
ethr = 6.93E-04, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.745E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.68 secs
|
||||
total cpu time spent up to now is 5.10 secs
|
||||
|
||||
total energy = -32.44942103 Ry
|
||||
Harris-Foulkes estimate = -32.44935352 Ry
|
||||
estimated scf accuracy < 0.00027428 Ry
|
||||
total energy = -32.44942112 Ry
|
||||
Harris-Foulkes estimate = -32.44935323 Ry
|
||||
estimated scf accuracy < 0.00026990 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.43E-06, avg # of iterations = 3.0
|
||||
ethr = 3.37E-06, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.745E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.98 secs
|
||||
total cpu time spent up to now is 5.41 secs
|
||||
|
||||
total energy = -32.44967080 Ry
|
||||
Harris-Foulkes estimate = -32.44967866 Ry
|
||||
estimated scf accuracy < 0.00004705 Ry
|
||||
total energy = -32.44967064 Ry
|
||||
Harris-Foulkes estimate = -32.44967931 Ry
|
||||
estimated scf accuracy < 0.00004873 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.88E-07, avg # of iterations = 1.0
|
||||
ethr = 6.09E-07, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.747E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.25 secs
|
||||
total cpu time spent up to now is 5.70 secs
|
||||
|
||||
total energy = -32.44966437 Ry
|
||||
Harris-Foulkes estimate = -32.44967296 Ry
|
||||
estimated scf accuracy < 0.00002045 Ry
|
||||
total energy = -32.44966422 Ry
|
||||
Harris-Foulkes estimate = -32.44967291 Ry
|
||||
estimated scf accuracy < 0.00002023 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.56E-07, avg # of iterations = 2.0
|
||||
ethr = 2.53E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.745E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.54 secs
|
||||
total cpu time spent up to now is 6.00 secs
|
||||
|
||||
total energy = -32.44966890 Ry
|
||||
Harris-Foulkes estimate = -32.44966997 Ry
|
||||
estimated scf accuracy < 0.00000229 Ry
|
||||
total energy = -32.44966885 Ry
|
||||
Harris-Foulkes estimate = -32.44967008 Ry
|
||||
estimated scf accuracy < 0.00000275 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.86E-08, avg # of iterations = 1.0
|
||||
ethr = 3.44E-08, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.745E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.78 secs
|
||||
total cpu time spent up to now is 6.25 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-31.3749 -20.6783 -20.6783 -20.6783 -7.4711 -4.6579 -4.6579 -4.6579
|
||||
-31.3750 -20.6783 -20.6783 -20.6783 -7.4711 -4.6579 -4.6579 -4.6579
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -20.6783 -7.4711
|
||||
|
||||
! total energy = -32.44966920 Ry
|
||||
! total energy = -32.44966919 Ry
|
||||
Harris-Foulkes estimate = -32.44966924 Ry
|
||||
estimated scf accuracy < 0.00000006 Ry
|
||||
estimated scf accuracy < 0.00000008 Ry
|
||||
|
||||
total all-electron energy = -113.748470 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -76.79843485 Ry
|
||||
hartree contribution = 36.53847150 Ry
|
||||
xc contribution = -7.77529757 Ry
|
||||
one-electron contribution = -76.79849473 Ry
|
||||
hartree contribution = 36.53854562 Ry
|
||||
xc contribution = -7.77530969 Ry
|
||||
ewald contribution = 23.88862537 Ry
|
||||
one-center paw contrib. = -8.30303365 Ry
|
||||
one-center paw contrib. = -8.30303576 Ry
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
|
|
@ -395,31 +397,31 @@ H 1.144337567 -1.144337567 -1.144337567
|
|||
|
||||
negative rho (up, down): 0.745E-02 0.000E+00
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = -0.01178168 -0.01178168 -0.01178168
|
||||
atom 3 type 2 force = 0.01178168 0.01178168 -0.01178168
|
||||
atom 4 type 2 force = 0.01178168 -0.01178168 0.01178168
|
||||
atom 5 type 2 force = -0.01178168 0.01178168 0.01178168
|
||||
atom 2 type 2 force = -0.01178231 -0.01178231 -0.01178231
|
||||
atom 3 type 2 force = 0.01178231 0.01178231 -0.01178231
|
||||
atom 4 type 2 force = 0.01178231 -0.01178231 0.01178231
|
||||
atom 5 type 2 force = -0.01178231 0.01178231 0.01178231
|
||||
|
||||
Total force = 0.040813 Total SCF correction = 0.000112
|
||||
Total force = 0.040815 Total SCF correction = 0.000122
|
||||
|
||||
number of scf cycles = 2
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -32.3443457065 Ry
|
||||
energy new = -32.4496691962 Ry
|
||||
energy old = -32.3443456924 Ry
|
||||
energy new = -32.4496691886 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0354133785 bohr
|
||||
new trust radius = 0.0354129959 bohr
|
||||
new conv_thr = 0.0000001000 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
N 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
H 1.134114606 1.134114606 1.134114606
|
||||
H -1.134114606 -1.134114606 1.134114606
|
||||
H -1.134114606 1.134114606 -1.134114606
|
||||
H 1.134114606 -1.134114606 -1.134114606
|
||||
H 1.134114716 1.134114716 1.134114716
|
||||
H -1.134114716 -1.134114716 1.134114716
|
||||
H -1.134114716 1.134114716 -1.134114716
|
||||
H 1.134114716 -1.134114716 -1.134114716
|
||||
|
||||
|
||||
|
||||
|
|
@ -432,9 +434,9 @@ H 1.134114606 -1.134114606 -1.134114606
|
|||
|
||||
negative rho (up, down): 0.800E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.22 secs
|
||||
total cpu time spent up to now is 6.73 secs
|
||||
|
||||
per-process dynamical memory: 18.1 Mb
|
||||
per-process dynamical memory: 26.6 Mb
|
||||
alpha, beta MT = 2.00000000000000 0.250000000000000
|
||||
|
||||
Self-consistent Calculation
|
||||
|
|
@ -445,43 +447,43 @@ H 1.134114606 -1.134114606 -1.134114606
|
|||
|
||||
negative rho (up, down): 0.781E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.53 secs
|
||||
total cpu time spent up to now is 7.07 secs
|
||||
|
||||
total energy = -32.45052843 Ry
|
||||
Harris-Foulkes estimate = -32.45068395 Ry
|
||||
estimated scf accuracy < 0.00025416 Ry
|
||||
total energy = -32.45052882 Ry
|
||||
Harris-Foulkes estimate = -32.45068364 Ry
|
||||
estimated scf accuracy < 0.00025753 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.18E-06, avg # of iterations = 2.0
|
||||
ethr = 3.22E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.777E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.79 secs
|
||||
total cpu time spent up to now is 7.34 secs
|
||||
|
||||
total energy = -32.45059260 Ry
|
||||
Harris-Foulkes estimate = -32.45066669 Ry
|
||||
estimated scf accuracy < 0.00014057 Ry
|
||||
total energy = -32.45059277 Ry
|
||||
Harris-Foulkes estimate = -32.45066650 Ry
|
||||
estimated scf accuracy < 0.00014278 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.76E-06, avg # of iterations = 2.0
|
||||
ethr = 1.78E-06, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.773E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 7.05 secs
|
||||
total cpu time spent up to now is 7.63 secs
|
||||
|
||||
total energy = -32.45062307 Ry
|
||||
Harris-Foulkes estimate = -32.45062276 Ry
|
||||
estimated scf accuracy < 0.00000136 Ry
|
||||
estimated scf accuracy < 0.00000134 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.70E-08, avg # of iterations = 2.0
|
||||
ethr = 1.67E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.773E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 7.30 secs
|
||||
total cpu time spent up to now is 7.88 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -491,7 +493,7 @@ H 1.134114606 -1.134114606 -1.134114606
|
|||
|
||||
highest occupied, lowest unoccupied level (ev): -20.7909 -7.4308
|
||||
|
||||
! total energy = -32.45062338 Ry
|
||||
! total energy = -32.45062337 Ry
|
||||
Harris-Foulkes estimate = -32.45062338 Ry
|
||||
estimated scf accuracy < 0.00000002 Ry
|
||||
|
||||
|
|
@ -499,11 +501,11 @@ H 1.134114606 -1.134114606 -1.134114606
|
|||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -77.13837433 Ry
|
||||
hartree contribution = 36.69058617 Ry
|
||||
xc contribution = -7.80300253 Ry
|
||||
ewald contribution = 24.10395855 Ry
|
||||
one-center paw contrib. = -8.30379125 Ry
|
||||
one-electron contribution = -77.13835812 Ry
|
||||
hartree contribution = 36.69056881 Ry
|
||||
xc contribution = -7.80299941 Ry
|
||||
ewald contribution = 24.10395620 Ry
|
||||
one-center paw contrib. = -8.30379087 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
|
|
@ -512,31 +514,31 @@ H 1.134114606 -1.134114606 -1.134114606
|
|||
|
||||
negative rho (up, down): 0.773E-02 0.000E+00
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = -0.00373688 -0.00373688 -0.00373688
|
||||
atom 3 type 2 force = 0.00373688 0.00373688 -0.00373688
|
||||
atom 4 type 2 force = 0.00373688 -0.00373688 0.00373688
|
||||
atom 5 type 2 force = -0.00373688 0.00373688 0.00373688
|
||||
atom 2 type 2 force = -0.00373662 -0.00373662 -0.00373662
|
||||
atom 3 type 2 force = 0.00373662 0.00373662 -0.00373662
|
||||
atom 4 type 2 force = 0.00373662 -0.00373662 0.00373662
|
||||
atom 5 type 2 force = -0.00373662 0.00373662 0.00373662
|
||||
|
||||
Total force = 0.012945 Total SCF correction = 0.000046
|
||||
Total force = 0.012944 Total SCF correction = 0.000044
|
||||
|
||||
number of scf cycles = 3
|
||||
number of bfgs steps = 2
|
||||
|
||||
energy old = -32.4496691962 Ry
|
||||
energy new = -32.4506233782 Ry
|
||||
energy old = -32.4496691886 Ry
|
||||
energy new = -32.4506233737 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0164498075 bohr
|
||||
new trust radius = 0.0164466752 bohr
|
||||
new conv_thr = 0.0000000374 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
N 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
H 1.129365955 1.129365955 1.129365955
|
||||
H -1.129365955 -1.129365955 1.129365955
|
||||
H -1.129365955 1.129365955 -1.129365955
|
||||
H 1.129365955 -1.129365955 -1.129365955
|
||||
H 1.129366970 1.129366970 1.129366970
|
||||
H -1.129366970 -1.129366970 1.129366970
|
||||
H -1.129366970 1.129366970 -1.129366970
|
||||
H 1.129366970 -1.129366970 -1.129366970
|
||||
|
||||
|
||||
|
||||
|
|
@ -549,9 +551,9 @@ H 1.129365955 -1.129365955 -1.129365955
|
|||
|
||||
negative rho (up, down): 0.798E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 7.73 secs
|
||||
total cpu time spent up to now is 8.36 secs
|
||||
|
||||
per-process dynamical memory: 18.1 Mb
|
||||
per-process dynamical memory: 26.6 Mb
|
||||
alpha, beta MT = 2.00000000000000 0.250000000000000
|
||||
|
||||
Self-consistent Calculation
|
||||
|
|
@ -562,31 +564,31 @@ H 1.129365955 -1.129365955 -1.129365955
|
|||
|
||||
negative rho (up, down): 0.791E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.04 secs
|
||||
total cpu time spent up to now is 8.69 secs
|
||||
|
||||
total energy = -32.45070342 Ry
|
||||
Harris-Foulkes estimate = -32.45073891 Ry
|
||||
estimated scf accuracy < 0.00005767 Ry
|
||||
total energy = -32.45070339 Ry
|
||||
Harris-Foulkes estimate = -32.45073893 Ry
|
||||
estimated scf accuracy < 0.00005869 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.21E-07, avg # of iterations = 2.0
|
||||
ethr = 7.34E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.789E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.31 secs
|
||||
total cpu time spent up to now is 8.97 secs
|
||||
|
||||
total energy = -32.45071821 Ry
|
||||
Harris-Foulkes estimate = -32.45073472 Ry
|
||||
estimated scf accuracy < 0.00003120 Ry
|
||||
total energy = -32.45071822 Ry
|
||||
Harris-Foulkes estimate = -32.45073474 Ry
|
||||
estimated scf accuracy < 0.00003188 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.90E-07, avg # of iterations = 2.0
|
||||
ethr = 3.98E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.787E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.57 secs
|
||||
total cpu time spent up to now is 9.25 secs
|
||||
|
||||
total energy = -32.45072498 Ry
|
||||
Harris-Foulkes estimate = -32.45072490 Ry
|
||||
|
|
@ -594,33 +596,33 @@ H 1.129365955 -1.129365955 -1.129365955
|
|||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.68E-09, avg # of iterations = 3.0
|
||||
ethr = 3.63E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.787E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.82 secs
|
||||
total cpu time spent up to now is 9.52 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-31.5927 -20.8442 -20.8442 -20.8442 -7.4133 -4.5470 -4.5470 -4.5470
|
||||
-31.5927 -20.8441 -20.8441 -20.8441 -7.4133 -4.5470 -4.5470 -4.5470
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -20.8442 -7.4133
|
||||
highest occupied, lowest unoccupied level (ev): -20.8441 -7.4133
|
||||
|
||||
! total energy = -32.45072505 Ry
|
||||
Harris-Foulkes estimate = -32.45072505 Ry
|
||||
estimated scf accuracy < 5.8E-09 Ry
|
||||
! total energy = -32.45072506 Ry
|
||||
Harris-Foulkes estimate = -32.45072506 Ry
|
||||
estimated scf accuracy < 5.6E-09 Ry
|
||||
|
||||
total all-electron energy = -113.749526 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -77.29790128 Ry
|
||||
hartree contribution = 36.76204845 Ry
|
||||
xc contribution = -7.81601599 Ry
|
||||
ewald contribution = 24.20530858 Ry
|
||||
one-center paw contrib. = -8.30416481 Ry
|
||||
one-electron contribution = -77.29786137 Ry
|
||||
hartree contribution = 36.76202595 Ry
|
||||
xc contribution = -7.81601191 Ry
|
||||
ewald contribution = 24.20528683 Ry
|
||||
one-center paw contrib. = -8.30416456 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
|
|
@ -629,31 +631,31 @@ H 1.129365955 -1.129365955 -1.129365955
|
|||
|
||||
negative rho (up, down): 0.787E-02 0.000E+00
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.00015941 0.00015941 0.00015941
|
||||
atom 3 type 2 force = -0.00015941 -0.00015941 0.00015941
|
||||
atom 4 type 2 force = -0.00015941 0.00015941 -0.00015941
|
||||
atom 5 type 2 force = 0.00015941 -0.00015941 -0.00015941
|
||||
atom 2 type 2 force = 0.00015872 0.00015872 0.00015872
|
||||
atom 3 type 2 force = -0.00015872 -0.00015872 0.00015872
|
||||
atom 4 type 2 force = -0.00015872 0.00015872 -0.00015872
|
||||
atom 5 type 2 force = 0.00015872 -0.00015872 -0.00015872
|
||||
|
||||
Total force = 0.000552 Total SCF correction = 0.000026
|
||||
Total force = 0.000550 Total SCF correction = 0.000025
|
||||
|
||||
number of scf cycles = 4
|
||||
number of bfgs steps = 3
|
||||
|
||||
energy old = -32.4506233782 Ry
|
||||
energy new = -32.4507250531 Ry
|
||||
energy old = -32.4506233737 Ry
|
||||
energy new = -32.4507250552 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0006730208 bohr
|
||||
new trust radius = 0.0006701572 bohr
|
||||
new conv_thr = 0.0000000100 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
N 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
H 1.129560239 1.129560239 1.129560239
|
||||
H -1.129560239 -1.129560239 1.129560239
|
||||
H -1.129560239 1.129560239 -1.129560239
|
||||
H 1.129560239 -1.129560239 -1.129560239
|
||||
H 1.129560427 1.129560427 1.129560427
|
||||
H -1.129560427 -1.129560427 1.129560427
|
||||
H -1.129560427 1.129560427 -1.129560427
|
||||
H 1.129560427 -1.129560427 -1.129560427
|
||||
|
||||
|
||||
|
||||
|
|
@ -666,9 +668,9 @@ H 1.129560239 -1.129560239 -1.129560239
|
|||
|
||||
negative rho (up, down): 0.786E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.27 secs
|
||||
total cpu time spent up to now is 10.00 secs
|
||||
|
||||
per-process dynamical memory: 18.1 Mb
|
||||
per-process dynamical memory: 26.6 Mb
|
||||
alpha, beta MT = 2.00000000000000 0.250000000000000
|
||||
|
||||
Self-consistent Calculation
|
||||
|
|
@ -685,9 +687,9 @@ H 1.129560239 -1.129560239 -1.129560239
|
|||
|
||||
negative rho (up, down): 0.786E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.64 secs
|
||||
total cpu time spent up to now is 10.39 secs
|
||||
|
||||
total energy = -32.45072519 Ry
|
||||
total energy = -32.45072520 Ry
|
||||
Harris-Foulkes estimate = -32.45072530 Ry
|
||||
estimated scf accuracy < 0.00000016 Ry
|
||||
|
||||
|
|
@ -697,7 +699,7 @@ H 1.129560239 -1.129560239 -1.129560239
|
|||
|
||||
negative rho (up, down): 0.787E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.90 secs
|
||||
total cpu time spent up to now is 10.67 secs
|
||||
|
||||
total energy = -32.45072524 Ry
|
||||
Harris-Foulkes estimate = -32.45072528 Ry
|
||||
|
|
@ -709,7 +711,7 @@ H 1.129560239 -1.129560239 -1.129560239
|
|||
|
||||
negative rho (up, down): 0.787E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 10.15 secs
|
||||
total cpu time spent up to now is 10.93 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -721,17 +723,17 @@ H 1.129560239 -1.129560239 -1.129560239
|
|||
|
||||
! total energy = -32.45072526 Ry
|
||||
Harris-Foulkes estimate = -32.45072526 Ry
|
||||
estimated scf accuracy < 5.2E-10 Ry
|
||||
estimated scf accuracy < 5.1E-10 Ry
|
||||
|
||||
total all-electron energy = -113.749527 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -77.29112158 Ry
|
||||
hartree contribution = 36.75881510 Ry
|
||||
xc contribution = -7.81542153 Ry
|
||||
ewald contribution = 24.20114527 Ry
|
||||
one-center paw contrib. = -8.30414251 Ry
|
||||
one-electron contribution = -77.29111550 Ry
|
||||
hartree contribution = 36.75881258 Ry
|
||||
xc contribution = -7.81542109 Ry
|
||||
ewald contribution = 24.20114124 Ry
|
||||
one-center paw contrib. = -8.30414249 Ry
|
||||
|
||||
convergence has been achieved in 3 iterations
|
||||
|
||||
|
|
@ -740,10 +742,10 @@ H 1.129560239 -1.129560239 -1.129560239
|
|||
|
||||
negative rho (up, down): 0.787E-02 0.000E+00
|
||||
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
||||
atom 2 type 2 force = 0.00000874 0.00000874 0.00000874
|
||||
atom 3 type 2 force = -0.00000874 -0.00000874 0.00000874
|
||||
atom 4 type 2 force = -0.00000874 0.00000874 -0.00000874
|
||||
atom 5 type 2 force = 0.00000874 -0.00000874 -0.00000874
|
||||
atom 2 type 2 force = 0.00000857 0.00000857 0.00000857
|
||||
atom 3 type 2 force = -0.00000857 -0.00000857 0.00000857
|
||||
atom 4 type 2 force = -0.00000857 0.00000857 -0.00000857
|
||||
atom 5 type 2 force = 0.00000857 -0.00000857 -0.00000857
|
||||
|
||||
Total force = 0.000030 Total SCF correction = 0.000007
|
||||
SCF correction compared to forces is too large, reduce conv_thr
|
||||
|
|
@ -754,57 +756,66 @@ H 1.129560239 -1.129560239 -1.129560239
|
|||
End of BFGS Geometry Optimization
|
||||
|
||||
Final energy = -32.4507252569 Ry
|
||||
Begin final coordinates
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
N 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
H 1.129560239 1.129560239 1.129560239
|
||||
H -1.129560239 -1.129560239 1.129560239
|
||||
H -1.129560239 1.129560239 -1.129560239
|
||||
H 1.129560239 -1.129560239 -1.129560239
|
||||
H 1.129560427 1.129560427 1.129560427
|
||||
H -1.129560427 -1.129560427 1.129560427
|
||||
H -1.129560427 1.129560427 -1.129560427
|
||||
H 1.129560427 -1.129560427 -1.129560427
|
||||
End final coordinates
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 10.37s CPU time, 10.83s wall time
|
||||
|
||||
init_run : 0.72s CPU
|
||||
electrons : 7.36s CPU ( 5 calls, 1.472 s avg)
|
||||
update_pot : 0.75s CPU ( 4 calls, 0.188 s avg)
|
||||
forces : 0.74s CPU ( 5 calls, 0.148 s avg)
|
||||
init_run : 0.74s CPU 0.75s WALL ( 1 calls)
|
||||
electrons : 7.68s CPU 7.85s WALL ( 5 calls)
|
||||
update_pot : 0.81s CPU 0.82s WALL ( 4 calls)
|
||||
forces : 0.76s CPU 0.76s WALL ( 5 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.15s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.17s CPU 0.17s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.32s CPU ( 27 calls, 0.049 s avg)
|
||||
sum_band : 1.12s CPU ( 27 calls, 0.041 s avg)
|
||||
v_of_rho : 2.40s CPU ( 31 calls, 0.078 s avg)
|
||||
newd : 0.77s CPU ( 31 calls, 0.025 s avg)
|
||||
mix_rho : 0.35s CPU ( 27 calls, 0.013 s avg)
|
||||
c_bands : 1.67s CPU 1.69s WALL ( 27 calls)
|
||||
sum_band : 0.98s CPU 0.99s WALL ( 27 calls)
|
||||
v_of_rho : 2.63s CPU 2.73s WALL ( 31 calls)
|
||||
newd : 0.60s CPU 0.61s WALL ( 31 calls)
|
||||
mix_rho : 0.37s CPU 0.38s WALL ( 27 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.06s CPU ( 55 calls, 0.001 s avg)
|
||||
regterg : 1.26s CPU ( 27 calls, 0.047 s avg)
|
||||
init_us_2 : 0.06s CPU 0.06s WALL ( 55 calls)
|
||||
regterg : 1.62s CPU 1.63s WALL ( 27 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.05s CPU ( 100 calls, 0.011 s avg)
|
||||
s_psi : 0.01s CPU ( 100 calls, 0.000 s avg)
|
||||
g_psi : 0.04s CPU ( 72 calls, 0.001 s avg)
|
||||
rdiaghg : 0.02s CPU ( 94 calls, 0.000 s avg)
|
||||
h_psi : 1.41s CPU 1.42s WALL ( 100 calls)
|
||||
s_psi : 0.01s CPU 0.02s WALL ( 100 calls)
|
||||
g_psi : 0.04s CPU 0.04s WALL ( 72 calls)
|
||||
rdiaghg : 0.02s CPU 0.02s WALL ( 94 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.02s CPU ( 100 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.01s CPU 0.02s WALL ( 100 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.03s CPU ( 147 calls, 0.000 s avg)
|
||||
cft3 : 1.04s CPU ( 438 calls, 0.002 s avg)
|
||||
cft3s : 0.99s CPU ( 780 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
calbec : 0.03s CPU 0.04s WALL ( 147 calls)
|
||||
fft : 1.52s CPU 1.52s WALL ( 465 calls)
|
||||
fftw : 1.41s CPU 1.41s WALL ( 780 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 26 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 1.85s CPU ( 31 calls, 0.060 s avg)
|
||||
PAW_ddot : 0.21s CPU ( 170 calls, 0.001 s avg)
|
||||
PAW_symme : 0.00s CPU ( 28 calls, 0.000 s avg)
|
||||
PAW_pot : 1.89s CPU 1.90s WALL ( 31 calls)
|
||||
PAW_ddot : 0.20s CPU 0.20s WALL ( 170 calls)
|
||||
PAW_symme : 0.00s CPU 0.00s WALL ( 54 calls)
|
||||
|
||||
PWSCF : 10.78s CPU 11.18s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:34:33 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,8 +1,8 @@
|
|||
|
||||
Program PWSCF v.4.1 starts on 9Sep2009 at 16: 9:25
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:34:55
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please acknowledge
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
|
|
@ -14,16 +14,12 @@
|
|||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Waiting for input...
|
||||
Warning: card &IONS ignored
|
||||
Warning: card / ignored
|
||||
Warning: card &EE ignored
|
||||
Warning: card WHICH_COMPENSATION='MARTYNA-TUCKERMAN' ignored
|
||||
Warning: card / ignored
|
||||
file N.pbe-paw_kj.UPF: wavefunction(s) 2P renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
|
|
@ -37,14 +33,15 @@ Warning: card / ignored
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 12.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -53,6 +50,7 @@ Warning: card / ignored
|
|||
|
||||
|
||||
PseudoPot. # 1 for N read from file N.pbe-paw_kj.UPF
|
||||
MD5 check sum: 784def1e20c8513c628b118ec611e520
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
||||
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -65,6 +63,7 @@ Warning: card / ignored
|
|||
|
||||
|
||||
PseudoPot. # 2 for H read from file H.pbe-paw_kj.UPF
|
||||
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
|
||||
Pseudo is Projector augmented-wave, Zval = 1.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: PSQ
|
||||
|
|
@ -90,7 +89,7 @@ Warning: card / ignored
|
|||
4 H tau( 4) = ( -0.0833333 0.0833333 -0.0833333 )
|
||||
5 H tau( 5) = ( 0.0833333 -0.0833333 -0.0833333 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -118,9 +117,9 @@ Warning: card / ignored
|
|||
negative rho (up, down): 0.482E-03 0.000E+00
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.00 secs
|
||||
total cpu time spent up to now is 1.03 secs
|
||||
|
||||
per-process dynamical memory: 18.0 Mb
|
||||
per-process dynamical memory: 19.0 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -130,71 +129,71 @@ Warning: card / ignored
|
|||
|
||||
negative rho (up, down): 0.313E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.26 secs
|
||||
total cpu time spent up to now is 1.32 secs
|
||||
|
||||
total energy = -31.86634286 Ry
|
||||
Harris-Foulkes estimate = -33.54295088 Ry
|
||||
estimated scf accuracy < 2.22637098 Ry
|
||||
estimated scf accuracy < 2.25491903 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.572E-02 0.000E+00
|
||||
negative rho (up, down): 0.570E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.54 secs
|
||||
total cpu time spent up to now is 1.61 secs
|
||||
|
||||
total energy = -32.46965135 Ry
|
||||
total energy = -32.47051374 Ry
|
||||
Harris-Foulkes estimate = -32.84638527 Ry
|
||||
estimated scf accuracy < 0.66739080 Ry
|
||||
estimated scf accuracy < 0.68719023 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.34E-03, avg # of iterations = 2.0
|
||||
ethr = 8.59E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.120E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.80 secs
|
||||
total cpu time spent up to now is 1.90 secs
|
||||
|
||||
total energy = -32.60327993 Ry
|
||||
Harris-Foulkes estimate = -32.61003736 Ry
|
||||
estimated scf accuracy < 0.01228615 Ry
|
||||
total energy = -32.60333259 Ry
|
||||
Harris-Foulkes estimate = -32.60998260 Ry
|
||||
estimated scf accuracy < 0.01220491 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.54E-04, avg # of iterations = 4.0
|
||||
ethr = 1.53E-04, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 0.102E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.10 secs
|
||||
total cpu time spent up to now is 2.22 secs
|
||||
|
||||
total energy = -32.60524514 Ry
|
||||
Harris-Foulkes estimate = -32.60590629 Ry
|
||||
estimated scf accuracy < 0.00125715 Ry
|
||||
total energy = -32.60523608 Ry
|
||||
Harris-Foulkes estimate = -32.60592473 Ry
|
||||
estimated scf accuracy < 0.00130504 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.57E-05, avg # of iterations = 2.0
|
||||
ethr = 1.63E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.107E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.38 secs
|
||||
total cpu time spent up to now is 2.51 secs
|
||||
|
||||
total energy = -32.60537806 Ry
|
||||
Harris-Foulkes estimate = -32.60539886 Ry
|
||||
estimated scf accuracy < 0.00004264 Ry
|
||||
total energy = -32.60537793 Ry
|
||||
Harris-Foulkes estimate = -32.60539851 Ry
|
||||
estimated scf accuracy < 0.00004207 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.33E-07, avg # of iterations = 4.0
|
||||
ethr = 5.26E-07, avg # of iterations = 4.0
|
||||
|
||||
negative rho (up, down): 0.107E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.68 secs
|
||||
total cpu time spent up to now is 2.84 secs
|
||||
|
||||
total energy = -32.60538245 Ry
|
||||
Harris-Foulkes estimate = -32.60538360 Ry
|
||||
estimated scf accuracy < 0.00000321 Ry
|
||||
estimated scf accuracy < 0.00000320 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -202,15 +201,15 @@ Warning: card / ignored
|
|||
|
||||
negative rho (up, down): 0.107E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.91 secs
|
||||
total cpu time spent up to now is 3.09 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 2401 PWs) bands (ev):
|
||||
|
||||
-27.0635 -15.8167 -15.8167 -15.8167 -1.2003 2.3349 2.3349 2.3349
|
||||
-27.0636 -15.8168 -15.8168 -15.8168 -1.2003 2.3349 2.3349 2.3349
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -15.8167 -1.2003
|
||||
highest occupied, lowest unoccupied level (ev): -15.8168 -1.2003
|
||||
|
||||
! total energy = -32.60538255 Ry
|
||||
Harris-Foulkes estimate = -32.60538256 Ry
|
||||
|
|
@ -220,77 +219,84 @@ Warning: card / ignored
|
|||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -48.67516327 Ry
|
||||
hartree contribution = 24.14773070 Ry
|
||||
xc contribution = -8.20118702 Ry
|
||||
one-electron contribution = -48.67522586 Ry
|
||||
hartree contribution = 24.14781164 Ry
|
||||
xc contribution = -8.20120326 Ry
|
||||
ewald contribution = 8.44118561 Ry
|
||||
one-center paw contrib. = -8.31794858 Ry
|
||||
one-center paw contrib. = -8.31795068 Ry
|
||||
|
||||
charge density inside the Wigner-Seitz cell: 8.00000000
|
||||
|
||||
reference position (x0): 0.00000000 0.00000000 0.00000000 bohr
|
||||
|
||||
Dipole moments (with respect to x0):
|
||||
Elect 0.0000 0.0000 0.0000 au, 0.0000 0.0000 0.0000 Debye
|
||||
Ionic 0.0000 0.0000 0.0000 au, 0.0000 0.0000 0.0000 Debye
|
||||
Total 0.0000 0.0000 0.0000 au, 0.0000 0.0000 0.0000 Debye
|
||||
Elect 0.0000 0.0000 0.0000 au (Ry), 0.0000 0.0000 0.0000 Debye
|
||||
Ionic 0.0000 0.0000 0.0000 au (Ry), 0.0000 0.0000 0.0000 Debye
|
||||
Total 0.0000 0.0000 0.0000 au (Ry), 0.0000 0.0000 0.0000 Debye
|
||||
|
||||
Electrons quadrupole moment -21.94556604 a.u.
|
||||
Ions quadrupole moment 12.00000000 a.u.
|
||||
Total quadrupole moment -9.94556604 a.u.
|
||||
Electrons quadrupole moment -21.94546982 a.u. (Ry)
|
||||
Ions quadrupole moment 12.00000000 a.u. (Ry)
|
||||
Total quadrupole moment -9.94546982 a.u. (Ry)
|
||||
|
||||
********* MAKOV-PAYNE CORRECTION *********
|
||||
|
||||
Makov-Payne correction with Madelung constant = 2.8373
|
||||
|
||||
Makov-Payne correction 0.23644167 Ry = 3.217 eV (1st order, 1/a0)
|
||||
0.02410873 Ry = 0.328 eV (2nd order, 1/a0^3)
|
||||
0.26055040 Ry = 3.545 eV (total)
|
||||
0.02410850 Ry = 0.328 eV (2nd order, 1/a0^3)
|
||||
0.26055017 Ry = 3.545 eV (total)
|
||||
|
||||
! Total+Makov-Payne energy = -32.34483215 Ry
|
||||
Corrected vacuum level = 5.58709386 eV
|
||||
! Total+Makov-Payne energy = -32.34483239 Ry
|
||||
Corrected vacuum level = 5.58709072 eV
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 2.99s CPU time, 3.12s wall time
|
||||
|
||||
init_run : 0.69s CPU
|
||||
electrons : 1.92s CPU
|
||||
init_run : 0.70s CPU 0.71s WALL ( 1 calls)
|
||||
electrons : 2.02s CPU 2.06s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.02s CPU
|
||||
potinit : 0.15s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.16s CPU 0.17s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.32s CPU ( 7 calls, 0.046 s avg)
|
||||
sum_band : 0.29s CPU ( 7 calls, 0.041 s avg)
|
||||
v_of_rho : 0.62s CPU ( 8 calls, 0.078 s avg)
|
||||
newd : 0.20s CPU ( 8 calls, 0.025 s avg)
|
||||
mix_rho : 0.11s CPU ( 7 calls, 0.016 s avg)
|
||||
c_bands : 0.41s CPU 0.41s WALL ( 7 calls)
|
||||
sum_band : 0.26s CPU 0.26s WALL ( 7 calls)
|
||||
v_of_rho : 0.68s CPU 0.71s WALL ( 8 calls)
|
||||
newd : 0.15s CPU 0.16s WALL ( 8 calls)
|
||||
mix_rho : 0.12s CPU 0.12s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 15 calls, 0.001 s avg)
|
||||
regterg : 0.31s CPU ( 7 calls, 0.044 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 15 calls)
|
||||
regterg : 0.40s CPU 0.40s WALL ( 7 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.27s CPU ( 25 calls, 0.011 s avg)
|
||||
s_psi : 0.00s CPU ( 25 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 17 calls, 0.001 s avg)
|
||||
rdiaghg : 0.00s CPU ( 24 calls, 0.000 s avg)
|
||||
h_psi : 0.36s CPU 0.36s WALL ( 25 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 17 calls)
|
||||
rdiaghg : 0.01s CPU 0.00s WALL ( 24 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 25 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 32 calls, 0.000 s avg)
|
||||
cft3 : 0.22s CPU ( 96 calls, 0.002 s avg)
|
||||
cft3s : 0.25s CPU ( 200 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 7 calls, 0.000 s avg)
|
||||
calbec : 0.01s CPU 0.01s WALL ( 32 calls)
|
||||
fft : 0.34s CPU 0.34s WALL ( 103 calls)
|
||||
fftw : 0.36s CPU 0.36s WALL ( 200 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 7 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 0.48s CPU ( 8 calls, 0.060 s avg)
|
||||
PAW_ddot : 0.07s CPU ( 57 calls, 0.001 s avg)
|
||||
PAW_symme : 0.00s CPU ( 8 calls, 0.000 s avg)
|
||||
PAW_pot : 0.49s CPU 0.49s WALL ( 8 calls)
|
||||
PAW_ddot : 0.07s CPU 0.07s WALL ( 57 calls)
|
||||
PAW_symme : 0.00s CPU 0.00s WALL ( 15 calls)
|
||||
|
||||
PWSCF : 3.11s CPU 3.19s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:34:59 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
342
tests/dipole.ref
342
tests/dipole.ref
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 14Jul2009 at 20:35:28
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:34:59
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -18,7 +22,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 0
|
||||
lattice parameter (a_0) = 4.7037 a.u.
|
||||
unit-cell volume = 1339.2634 (a.u.)^3
|
||||
|
|
@ -32,14 +35,15 @@
|
|||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 4.703667 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.414214 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 9.100000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.414214 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 9.100000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -48,6 +52,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for C read from file C.pz-rrkjus.UPF
|
||||
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
|
||||
Pseudo is Ultrasoft, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1425 points, 4 beta functions with:
|
||||
|
|
@ -59,6 +64,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for O read from file O.pz-rrkjus.UPF
|
||||
MD5 check sum: d6da5a82553ad3154c403480a52a616c
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
|
|
@ -70,6 +76,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 3 for Ni read from file Ni.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 486b5e49e1c71bd4722d0acb33410094
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
|
|
@ -87,7 +94,7 @@
|
|||
O 6.00 1.00000 O ( 1.00)
|
||||
Ni 10.00 1.00000 Ni( 1.00)
|
||||
|
||||
No symmetry!
|
||||
No symmetry found
|
||||
|
||||
Cartesian axes
|
||||
|
||||
|
|
@ -98,7 +105,7 @@
|
|||
4 Ni tau( 4) = ( -0.0004955 0.7023668 0.4541784 )
|
||||
5 Ni tau( 5) = ( 0.5000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1 gaussian broad. (Ry)= 0.0300 ngauss = -1
|
||||
number of k points= 1 Marzari-Vanderbilt smearing, width (Ry)= 0.0300
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -128,17 +135,17 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0015 au, -0.0037 Debye
|
||||
Dipole field 0.0000 au
|
||||
Dipole -0.0015 Ry au, -0.0037 Debye
|
||||
Dipole field 0.0000 Ry au
|
||||
|
||||
Potential amp. 0.0011 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
Starting wfc are 26 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 2.05 secs
|
||||
total cpu time spent up to now is 2.04 secs
|
||||
|
||||
per-process dynamical memory: 18.7 Mb
|
||||
per-process dynamical memory: 21.5 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -151,18 +158,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -1.7474 au, -4.4414 Debye
|
||||
Dipole field -0.0164 au
|
||||
Dipole -1.7474 Ry au, -4.4414 Debye
|
||||
Dipole field -0.0164 Ry au
|
||||
|
||||
Potential amp. 1.3194 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 2.52 secs
|
||||
total cpu time spent up to now is 2.58 secs
|
||||
|
||||
total energy = -299.24178005 Ry
|
||||
Harris-Foulkes estimate = -300.99296434 Ry
|
||||
estimated scf accuracy < 3.77724768 Ry
|
||||
total energy = -299.24177348 Ry
|
||||
Harris-Foulkes estimate = -300.99296444 Ry
|
||||
estimated scf accuracy < 3.77726133 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -173,18 +180,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.8052 au, 2.0465 Debye
|
||||
Dipole field 0.0076 au
|
||||
Dipole 0.8052 Ry au, 2.0465 Debye
|
||||
Dipole field 0.0076 Ry au
|
||||
|
||||
Potential amp. -0.6079 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 3.05 secs
|
||||
total cpu time spent up to now is 3.15 secs
|
||||
|
||||
total energy = -295.40388697 Ry
|
||||
Harris-Foulkes estimate = -305.95563842 Ry
|
||||
estimated scf accuracy < 180.98165461 Ry
|
||||
total energy = -295.40386515 Ry
|
||||
Harris-Foulkes estimate = -305.95567507 Ry
|
||||
estimated scf accuracy < 180.98282744 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -195,18 +202,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.5744 au, 1.4599 Debye
|
||||
Dipole field 0.0054 au
|
||||
Dipole 0.5744 Ry au, 1.4600 Debye
|
||||
Dipole field 0.0054 Ry au
|
||||
|
||||
Potential amp. -0.4337 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 3.61 secs
|
||||
total cpu time spent up to now is 3.79 secs
|
||||
|
||||
total energy = -300.47129697 Ry
|
||||
Harris-Foulkes estimate = -300.90744052 Ry
|
||||
estimated scf accuracy < 1.74086187 Ry
|
||||
total energy = -300.47130038 Ry
|
||||
Harris-Foulkes estimate = -300.90744460 Ry
|
||||
estimated scf accuracy < 1.74086514 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -217,18 +224,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.4629 au, 1.1766 Debye
|
||||
Dipole field 0.0043 au
|
||||
Dipole 0.4629 Ry au, 1.1766 Debye
|
||||
Dipole field 0.0043 Ry au
|
||||
|
||||
Potential amp. -0.3495 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 4.05 secs
|
||||
total cpu time spent up to now is 4.26 secs
|
||||
|
||||
total energy = -300.53714976 Ry
|
||||
Harris-Foulkes estimate = -300.80970304 Ry
|
||||
estimated scf accuracy < 2.61164023 Ry
|
||||
total energy = -300.53716085 Ry
|
||||
Harris-Foulkes estimate = -300.80970248 Ry
|
||||
estimated scf accuracy < 2.61136760 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -239,18 +246,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.4531 au, 1.1516 Debye
|
||||
Dipole field 0.0043 au
|
||||
Dipole 0.4531 Ry au, 1.1516 Debye
|
||||
Dipole field 0.0043 Ry au
|
||||
|
||||
Potential amp. -0.3421 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 4.48 secs
|
||||
total cpu time spent up to now is 4.72 secs
|
||||
|
||||
total energy = -300.62649748 Ry
|
||||
Harris-Foulkes estimate = -300.74370845 Ry
|
||||
estimated scf accuracy < 2.59613454 Ry
|
||||
total energy = -300.62649946 Ry
|
||||
Harris-Foulkes estimate = -300.74369713 Ry
|
||||
estimated scf accuracy < 2.59587058 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -261,18 +268,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.3431 au, 0.8720 Debye
|
||||
Dipole field 0.0032 au
|
||||
Dipole 0.3431 Ry au, 0.8720 Debye
|
||||
Dipole field 0.0032 Ry au
|
||||
|
||||
Potential amp. -0.2590 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 4.91 secs
|
||||
total cpu time spent up to now is 5.18 secs
|
||||
|
||||
total energy = -300.63380089 Ry
|
||||
Harris-Foulkes estimate = -300.68704638 Ry
|
||||
estimated scf accuracy < 0.52807226 Ry
|
||||
total energy = -300.63379952 Ry
|
||||
Harris-Foulkes estimate = -300.68704672 Ry
|
||||
estimated scf accuracy < 0.52812848 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -283,40 +290,40 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.3110 au, 0.7904 Debye
|
||||
Dipole field 0.0029 au
|
||||
Dipole 0.3110 Ry au, 0.7904 Debye
|
||||
Dipole field 0.0029 Ry au
|
||||
|
||||
Potential amp. -0.2348 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 5.35 secs
|
||||
total cpu time spent up to now is 5.64 secs
|
||||
|
||||
total energy = -300.64477468 Ry
|
||||
Harris-Foulkes estimate = -300.65842852 Ry
|
||||
estimated scf accuracy < 0.25582871 Ry
|
||||
total energy = -300.64477501 Ry
|
||||
Harris-Foulkes estimate = -300.65842771 Ry
|
||||
estimated scf accuracy < 0.25578580 Ry
|
||||
|
||||
iteration # 8 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.40E-04, avg # of iterations = 6.0
|
||||
ethr = 6.39E-04, avg # of iterations = 6.0
|
||||
|
||||
negative rho (up, down): 0.197E+00 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.2376 au, 0.6040 Debye
|
||||
Dipole field 0.0022 au
|
||||
Dipole 0.2376 Ry au, 0.6040 Debye
|
||||
Dipole field 0.0022 Ry au
|
||||
|
||||
Potential amp. -0.1794 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 5.81 secs
|
||||
total cpu time spent up to now is 6.14 secs
|
||||
|
||||
total energy = -300.64559244 Ry
|
||||
Harris-Foulkes estimate = -300.65285651 Ry
|
||||
estimated scf accuracy < 0.11745466 Ry
|
||||
total energy = -300.64559273 Ry
|
||||
Harris-Foulkes estimate = -300.65285608 Ry
|
||||
estimated scf accuracy < 0.11744586 Ry
|
||||
|
||||
iteration # 9 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -327,18 +334,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.1662 au, 0.4223 Debye
|
||||
Dipole field 0.0016 au
|
||||
Dipole 0.1662 Ry au, 0.4223 Debye
|
||||
Dipole field 0.0016 Ry au
|
||||
|
||||
Potential amp. -0.1255 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 6.24 secs
|
||||
total cpu time spent up to now is 6.60 secs
|
||||
|
||||
total energy = -300.64238182 Ry
|
||||
Harris-Foulkes estimate = -300.64819722 Ry
|
||||
estimated scf accuracy < 0.05761725 Ry
|
||||
total energy = -300.64238081 Ry
|
||||
Harris-Foulkes estimate = -300.64819745 Ry
|
||||
estimated scf accuracy < 0.05763746 Ry
|
||||
|
||||
iteration # 10 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -349,18 +356,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole 0.1328 au, 0.3376 Debye
|
||||
Dipole field 0.0012 au
|
||||
Dipole 0.1328 Ry au, 0.3376 Debye
|
||||
Dipole field 0.0012 Ry au
|
||||
|
||||
Potential amp. -0.1003 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 6.68 secs
|
||||
total cpu time spent up to now is 7.07 secs
|
||||
|
||||
total energy = -300.64331645 Ry
|
||||
Harris-Foulkes estimate = -300.64548524 Ry
|
||||
estimated scf accuracy < 0.03055068 Ry
|
||||
total energy = -300.64331630 Ry
|
||||
Harris-Foulkes estimate = -300.64548559 Ry
|
||||
estimated scf accuracy < 0.03056314 Ry
|
||||
|
||||
iteration # 11 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -371,18 +378,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0246 au, -0.0626 Debye
|
||||
Dipole field -0.0002 au
|
||||
Dipole -0.0246 Ry au, -0.0626 Debye
|
||||
Dipole field -0.0002 Ry au
|
||||
|
||||
Potential amp. 0.0186 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 7.12 secs
|
||||
total cpu time spent up to now is 7.54 secs
|
||||
|
||||
total energy = -300.64160601 Ry
|
||||
Harris-Foulkes estimate = -300.64437703 Ry
|
||||
estimated scf accuracy < 0.01095524 Ry
|
||||
total energy = -300.64160606 Ry
|
||||
Harris-Foulkes estimate = -300.64437694 Ry
|
||||
estimated scf accuracy < 0.01095006 Ry
|
||||
|
||||
iteration # 12 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -393,18 +400,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0340 au, -0.0865 Debye
|
||||
Dipole field -0.0003 au
|
||||
Dipole -0.0340 Ry au, -0.0865 Debye
|
||||
Dipole field -0.0003 Ry au
|
||||
|
||||
Potential amp. 0.0257 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 7.61 secs
|
||||
total cpu time spent up to now is 8.07 secs
|
||||
|
||||
total energy = -300.64217389 Ry
|
||||
Harris-Foulkes estimate = -300.64260067 Ry
|
||||
estimated scf accuracy < 0.01804378 Ry
|
||||
total energy = -300.64217380 Ry
|
||||
Harris-Foulkes estimate = -300.64260062 Ry
|
||||
estimated scf accuracy < 0.01804372 Ry
|
||||
|
||||
iteration # 13 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -415,18 +422,18 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0651 au, -0.1655 Debye
|
||||
Dipole field -0.0006 au
|
||||
Dipole -0.0651 Ry au, -0.1655 Debye
|
||||
Dipole field -0.0006 Ry au
|
||||
|
||||
Potential amp. 0.0492 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 8.05 secs
|
||||
total cpu time spent up to now is 8.53 secs
|
||||
|
||||
total energy = -300.64210809 Ry
|
||||
total energy = -300.64210812 Ry
|
||||
Harris-Foulkes estimate = -300.64235650 Ry
|
||||
estimated scf accuracy < 0.00563648 Ry
|
||||
estimated scf accuracy < 0.00563465 Ry
|
||||
|
||||
iteration # 14 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -437,102 +444,102 @@
|
|||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0699 au, -0.1776 Debye
|
||||
Dipole field -0.0007 au
|
||||
Dipole -0.0699 Ry au, -0.1776 Debye
|
||||
Dipole field -0.0007 Ry au
|
||||
|
||||
Potential amp. 0.0528 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 8.50 secs
|
||||
total cpu time spent up to now is 9.02 secs
|
||||
|
||||
total energy = -300.64220614 Ry
|
||||
Harris-Foulkes estimate = -300.64221893 Ry
|
||||
estimated scf accuracy < 0.00024679 Ry
|
||||
Harris-Foulkes estimate = -300.64221894 Ry
|
||||
estimated scf accuracy < 0.00024750 Ry
|
||||
|
||||
iteration # 15 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.17E-07, avg # of iterations = 5.0
|
||||
ethr = 6.19E-07, avg # of iterations = 5.0
|
||||
|
||||
negative rho (up, down): 0.213E+00 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0723 au, -0.1839 Debye
|
||||
Dipole field -0.0007 au
|
||||
Dipole -0.0723 Ry au, -0.1839 Debye
|
||||
Dipole field -0.0007 Ry au
|
||||
|
||||
Potential amp. 0.0546 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 8.96 secs
|
||||
total cpu time spent up to now is 9.51 secs
|
||||
|
||||
total energy = -300.64220856 Ry
|
||||
Harris-Foulkes estimate = -300.64220917 Ry
|
||||
estimated scf accuracy < 0.00001210 Ry
|
||||
total energy = -300.64220858 Ry
|
||||
Harris-Foulkes estimate = -300.64220918 Ry
|
||||
estimated scf accuracy < 0.00001209 Ry
|
||||
|
||||
iteration # 16 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.03E-08, avg # of iterations = 3.0
|
||||
ethr = 3.02E-08, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.213E+00 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0737 au, -0.1873 Debye
|
||||
Dipole field -0.0007 au
|
||||
Dipole -0.0737 Ry au, -0.1873 Debye
|
||||
Dipole field -0.0007 Ry au
|
||||
|
||||
Potential amp. 0.0557 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 9.42 secs
|
||||
total cpu time spent up to now is 10.00 secs
|
||||
|
||||
total energy = -300.64220914 Ry
|
||||
Harris-Foulkes estimate = -300.64220850 Ry
|
||||
Harris-Foulkes estimate = -300.64220849 Ry
|
||||
estimated scf accuracy < 0.00001624 Ry
|
||||
|
||||
iteration # 17 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.03E-08, avg # of iterations = 1.0
|
||||
ethr = 3.02E-08, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.213E+00 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0733 au, -0.1862 Debye
|
||||
Dipole field -0.0007 au
|
||||
Dipole -0.0733 Ry au, -0.1862 Debye
|
||||
Dipole field -0.0007 Ry au
|
||||
|
||||
Potential amp. 0.0553 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 9.85 secs
|
||||
total cpu time spent up to now is 10.47 secs
|
||||
|
||||
total energy = -300.64220938 Ry
|
||||
Harris-Foulkes estimate = -300.64221022 Ry
|
||||
total energy = -300.64220939 Ry
|
||||
Harris-Foulkes estimate = -300.64221023 Ry
|
||||
estimated scf accuracy < 0.00000144 Ry
|
||||
|
||||
iteration # 18 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.60E-09, avg # of iterations = 3.0
|
||||
ethr = 3.61E-09, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.213E+00 0.000E+00
|
||||
|
||||
Adding external electric field
|
||||
|
||||
Computed dipole along edir(3) :
|
||||
Dipole -0.0744 au, -0.1891 Debye
|
||||
Dipole field -0.0007 au
|
||||
Dipole -0.0744 Ry au, -0.1891 Debye
|
||||
Dipole field -0.0007 Ry au
|
||||
|
||||
Potential amp. 0.0562 Ry
|
||||
Total length 40.2352 bhor
|
||||
Total length 40.2352 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 10.29 secs
|
||||
total cpu time spent up to now is 10.93 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -550,49 +557,56 @@
|
|||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -2536.08710263 Ry
|
||||
hartree contribution = 1295.00275677 Ry
|
||||
xc contribution = -98.69307131 Ry
|
||||
one-electron contribution = -2536.08708823 Ry
|
||||
hartree contribution = 1295.00274193 Ry
|
||||
xc contribution = -98.69307086 Ry
|
||||
ewald contribution = 1039.11537436 Ry
|
||||
electric field correction = 0.00005194 Ry
|
||||
smearing contrib. (-TS) = 0.01978175 Ry
|
||||
smearing contrib. (-TS) = 0.01978174 Ry
|
||||
|
||||
convergence has been achieved in 18 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 10.35s CPU time, 10.64s wall time
|
||||
|
||||
init_run : 1.95s CPU
|
||||
electrons : 8.24s CPU
|
||||
init_run : 1.85s CPU 1.86s WALL ( 1 calls)
|
||||
electrons : 8.60s CPU 8.89s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.04s CPU
|
||||
potinit : 0.35s CPU
|
||||
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
potinit : 0.24s CPU 0.24s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 2.11s CPU ( 18 calls, 0.117 s avg)
|
||||
sum_band : 2.89s CPU ( 18 calls, 0.161 s avg)
|
||||
v_of_rho : 0.31s CPU ( 19 calls, 0.016 s avg)
|
||||
newd : 2.63s CPU ( 19 calls, 0.139 s avg)
|
||||
mix_rho : 0.28s CPU ( 18 calls, 0.016 s avg)
|
||||
c_bands : 2.59s CPU 2.70s WALL ( 18 calls)
|
||||
sum_band : 2.88s CPU 2.94s WALL ( 18 calls)
|
||||
v_of_rho : 0.32s CPU 0.33s WALL ( 19 calls)
|
||||
newd : 2.50s CPU 2.55s WALL ( 19 calls)
|
||||
mix_rho : 0.30s CPU 0.30s WALL ( 18 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.07s CPU ( 37 calls, 0.002 s avg)
|
||||
regterg : 1.90s CPU ( 18 calls, 0.105 s avg)
|
||||
init_us_2 : 0.07s CPU 0.07s WALL ( 37 calls)
|
||||
regterg : 2.37s CPU 2.48s WALL ( 18 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.50s CPU ( 79 calls, 0.019 s avg)
|
||||
s_psi : 0.07s CPU ( 79 calls, 0.001 s avg)
|
||||
g_psi : 0.04s CPU ( 60 calls, 0.001 s avg)
|
||||
rdiaghg : 0.09s CPU ( 78 calls, 0.001 s avg)
|
||||
h_psi : 1.98s CPU 1.97s WALL ( 79 calls)
|
||||
s_psi : 0.06s CPU 0.07s WALL ( 79 calls)
|
||||
g_psi : 0.04s CPU 0.04s WALL ( 60 calls)
|
||||
rdiaghg : 0.10s CPU 0.11s WALL ( 78 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.07s CPU ( 79 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.07s CPU 0.07s WALL ( 79 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.13s CPU ( 97 calls, 0.001 s avg)
|
||||
cft3 : 0.19s CPU ( 95 calls, 0.002 s avg)
|
||||
cft3s : 1.43s CPU ( 1292 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 18 calls, 0.000 s avg)
|
||||
calbec : 0.13s CPU 0.12s WALL ( 97 calls)
|
||||
fft : 0.27s CPU 0.27s WALL ( 113 calls)
|
||||
fftw : 1.98s CPU 1.99s WALL ( 1292 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 18 calls)
|
||||
|
||||
|
||||
PWSCF : 10.63s CPU 11.09s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:35:10 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:27:44
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:35:10
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -26,14 +30,15 @@
|
|||
mixing beta = 0.5000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE (1434)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.180000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -42,6 +47,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pbe-rrkj.UPF
|
||||
MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 883 points, 3 beta functions with:
|
||||
|
|
@ -52,7 +58,7 @@
|
|||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
No symmetry!
|
||||
No symmetry found
|
||||
|
||||
Cartesian axes
|
||||
|
||||
|
|
@ -66,7 +72,7 @@
|
|||
7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
|
||||
8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
|
||||
|
||||
number of k points= 63
|
||||
number of k points= 63
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460
|
||||
|
|
@ -151,9 +157,9 @@
|
|||
starting charge 31.99557, renormalised to 32.00000
|
||||
Starting wfc are random
|
||||
|
||||
total cpu time spent up to now is 1.46 secs
|
||||
total cpu time spent up to now is 1.78 secs
|
||||
|
||||
per-process dynamical memory: 12.4 Mb
|
||||
per-process dynamical memory: 18.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -167,7 +173,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.64E-04, avg # of iterations = 1.6
|
||||
|
||||
total cpu time spent up to now is 16.07 secs
|
||||
total cpu time spent up to now is 19.97 secs
|
||||
|
||||
total energy = -62.94681397 Ry
|
||||
Harris-Foulkes estimate = -62.99688781 Ry
|
||||
|
|
@ -177,7 +183,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.69E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 19.44 secs
|
||||
total cpu time spent up to now is 24.06 secs
|
||||
|
||||
total energy = -62.94551395 Ry
|
||||
Harris-Foulkes estimate = -62.95297288 Ry
|
||||
|
|
@ -187,7 +193,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.43E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 23.21 secs
|
||||
total cpu time spent up to now is 28.59 secs
|
||||
|
||||
total energy = -62.94963409 Ry
|
||||
Harris-Foulkes estimate = -62.94982715 Ry
|
||||
|
|
@ -197,7 +203,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.66E-06, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 29.67 secs
|
||||
total cpu time spent up to now is 36.22 secs
|
||||
|
||||
total energy = -62.95043192 Ry
|
||||
Harris-Foulkes estimate = -62.95047428 Ry
|
||||
|
|
@ -207,7 +213,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.33E-07, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 34.02 secs
|
||||
total cpu time spent up to now is 41.43 secs
|
||||
|
||||
total energy = -62.95044691 Ry
|
||||
Harris-Foulkes estimate = -62.95044676 Ry
|
||||
|
|
@ -217,7 +223,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.94E-09, avg # of iterations = 3.6
|
||||
|
||||
total cpu time spent up to now is 40.10 secs
|
||||
total cpu time spent up to now is 48.64 secs
|
||||
|
||||
total energy = -62.95044806 Ry
|
||||
Harris-Foulkes estimate = -62.95044799 Ry
|
||||
|
|
@ -227,7 +233,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.82E-10, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 44.15 secs
|
||||
total cpu time spent up to now is 53.50 secs
|
||||
|
||||
total energy = -62.95044808 Ry
|
||||
Harris-Foulkes estimate = -62.95044808 Ry
|
||||
|
|
@ -236,16 +242,8 @@
|
|||
iteration # 8 ecut= 20.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.48E-11, avg # of iterations = 1.8
|
||||
172 -2.000000 -2.000000 -2.000000 0.144126E-02 0.259923E-09
|
||||
173 -2.000000 -2.000000 2.000000 0.131825E-02 -0.374764E-10
|
||||
174 -2.000000 2.000000 -2.000000 0.131812E-02 0.326933E-10
|
||||
175 -2.000000 2.000000 2.000000 0.131812E-02 0.101276E-08
|
||||
176 2.000000 -2.000000 -2.000000 0.131812E-02 -0.101276E-08
|
||||
177 2.000000 -2.000000 2.000000 0.131812E-02 -0.326933E-10
|
||||
178 2.000000 2.000000 -2.000000 0.131825E-02 0.374764E-10
|
||||
179 2.000000 2.000000 2.000000 0.144126E-02 -0.259923E-09
|
||||
|
||||
total cpu time spent up to now is 47.72 secs
|
||||
total cpu time spent up to now is 57.81 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -579,36 +577,43 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 47.91s CPU time, 48.44s wall time
|
||||
|
||||
init_run : 1.43s CPU
|
||||
electrons : 46.26s CPU
|
||||
init_run : 1.71s CPU 1.75s WALL ( 1 calls)
|
||||
electrons : 54.76s CPU 56.03s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 1.31s CPU
|
||||
potinit : 0.03s CPU
|
||||
wfcinit : 1.58s CPU 1.62s WALL ( 1 calls)
|
||||
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 41.31s CPU ( 9 calls, 4.590 s avg)
|
||||
sum_band : 4.72s CPU ( 9 calls, 0.524 s avg)
|
||||
v_of_rho : 0.20s CPU ( 9 calls, 0.022 s avg)
|
||||
mix_rho : 0.03s CPU ( 9 calls, 0.003 s avg)
|
||||
c_bands : 48.65s CPU 49.81s WALL ( 9 calls)
|
||||
sum_band : 5.87s CPU 5.96s WALL ( 9 calls)
|
||||
v_of_rho : 0.21s CPU 0.21s WALL ( 9 calls)
|
||||
mix_rho : 0.03s CPU 0.03s WALL ( 9 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.84s CPU ( 1197 calls, 0.001 s avg)
|
||||
cegterg : 39.99s CPU ( 567 calls, 0.071 s avg)
|
||||
init_us_2 : 0.85s CPU 0.87s WALL ( 1197 calls)
|
||||
cegterg : 47.30s CPU 47.36s WALL ( 567 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 30.76s CPU ( 2267 calls, 0.014 s avg)
|
||||
g_psi : 1.16s CPU ( 1637 calls, 0.001 s avg)
|
||||
cdiaghg : 1.97s CPU ( 2141 calls, 0.001 s avg)
|
||||
h_psi : 37.90s CPU 37.95s WALL ( 2267 calls)
|
||||
g_psi : 1.17s CPU 1.18s WALL ( 1637 calls)
|
||||
cdiaghg : 2.05s CPU 2.03s WALL ( 2141 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 2.04s CPU ( 2267 calls, 0.001 s avg)
|
||||
add_vuspsi : 2.26s CPU 2.28s WALL ( 2267 calls)
|
||||
|
||||
General routines
|
||||
calbec : 2.12s CPU ( 2267 calls, 0.001 s avg)
|
||||
cft3 : 0.06s CPU ( 91 calls, 0.001 s avg)
|
||||
cft3s : 27.31s CPU ( 66038 calls, 0.000 s avg)
|
||||
davcio : 0.01s CPU ( 1764 calls, 0.000 s avg)
|
||||
calbec : 2.15s CPU 2.15s WALL ( 2267 calls)
|
||||
fft : 0.09s CPU 0.09s WALL ( 100 calls)
|
||||
fftw : 35.28s CPU 35.32s WALL ( 66038 calls)
|
||||
davcio : 0.01s CPU 1.21s WALL ( 1764 calls)
|
||||
|
||||
|
||||
PWSCF : 56.64s CPU 58.03s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:36: 8 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:28:32
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:36: 8
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -26,10 +30,11 @@
|
|||
mixing beta = 0.5000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE (1434)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
Using Berry phase electric field
|
||||
Direction : 3
|
||||
Intensity (a.u.) : 0.0000000000
|
||||
Intensity (Ry a.u.) : 0.0000000000
|
||||
Strings composed by: 7 k-points
|
||||
Number of iterative cycles: 1
|
||||
|
||||
|
|
@ -38,9 +43,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -49,6 +54,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pbe-rrkj.UPF
|
||||
MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 883 points, 3 beta functions with:
|
||||
|
|
@ -59,7 +65,7 @@
|
|||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
No symmetry!
|
||||
No symmetry found
|
||||
|
||||
Cartesian axes
|
||||
|
||||
|
|
@ -73,7 +79,7 @@
|
|||
7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
|
||||
8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
|
||||
|
||||
number of k points= 63
|
||||
number of k points= 63
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460
|
||||
|
|
@ -154,11 +160,11 @@
|
|||
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
||||
|
||||
The initial density is read from file :
|
||||
/home/giannozz/espresso/espresso/tmp/pwscf.save/charge-density.dat
|
||||
/scratch/daily_test/espresso/tmp/pwscf.save/charge-density.dat
|
||||
|
||||
Starting wfc from file
|
||||
|
||||
total cpu time spent up to now is 0.15 secs
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
|
||||
per-process dynamical memory: 8.2 Mb
|
||||
|
||||
|
|
@ -173,21 +179,13 @@
|
|||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.31E-12, avg # of iterations = 3.6
|
||||
172 -2.000000 -2.000000 -2.000000 0.144128E-02 -0.171500E-09
|
||||
173 -2.000000 -2.000000 2.000000 0.131828E-02 -0.609246E-10
|
||||
174 -2.000000 2.000000 -2.000000 0.131815E-02 -0.973044E-10
|
||||
175 -2.000000 2.000000 2.000000 0.131815E-02 -0.324918E-09
|
||||
176 2.000000 -2.000000 -2.000000 0.131815E-02 0.324918E-09
|
||||
177 2.000000 -2.000000 2.000000 0.131815E-02 0.973044E-10
|
||||
178 2.000000 2.000000 -2.000000 0.131828E-02 0.609246E-10
|
||||
179 2.000000 2.000000 2.000000 0.144128E-02 0.171500E-09
|
||||
|
||||
Expectation value of exp(iGx): (0.335972156838278,-2.637627825441909E-008)
|
||||
Expectation value of exp(iGx): (0.335972157281994,-2.660528376328968E-008)
|
||||
1.00000000000000
|
||||
Electronic Dipole per cell (a.u.) -3.597684966746364E-007
|
||||
Ionic Dipole per cell (a.u.) 115.173552519665
|
||||
Electronic Dipole per cell (Ry a.u.) -3.628920971394389E-007
|
||||
Ionic Dipole per cell (Ry a.u.) 115.173552519665
|
||||
|
||||
total cpu time spent up to now is 10.45 secs
|
||||
total cpu time spent up to now is 12.37 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -521,36 +519,43 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 10.65s CPU time, 10.78s wall time
|
||||
|
||||
init_run : 0.12s CPU
|
||||
electrons : 10.30s CPU
|
||||
init_run : 0.12s CPU 0.12s WALL ( 1 calls)
|
||||
electrons : 12.03s CPU 12.20s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 8.38s CPU ( 2 calls, 4.192 s avg)
|
||||
sum_band : 1.05s CPU ( 2 calls, 0.527 s avg)
|
||||
v_of_rho : 0.04s CPU ( 2 calls, 0.021 s avg)
|
||||
mix_rho : 0.00s CPU ( 2 calls, 0.001 s avg)
|
||||
c_bands : 9.87s CPU 10.00s WALL ( 2 calls)
|
||||
sum_band : 1.31s CPU 1.33s WALL ( 2 calls)
|
||||
v_of_rho : 0.04s CPU 0.05s WALL ( 2 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 2 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.18s CPU ( 252 calls, 0.001 s avg)
|
||||
cegterg : 8.06s CPU ( 126 calls, 0.064 s avg)
|
||||
init_us_2 : 0.17s CPU 0.19s WALL ( 252 calls)
|
||||
cegterg : 9.56s CPU 9.63s WALL ( 126 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 6.06s CPU ( 416 calls, 0.015 s avg)
|
||||
g_psi : 0.24s CPU ( 290 calls, 0.001 s avg)
|
||||
cdiaghg : 0.35s CPU ( 290 calls, 0.001 s avg)
|
||||
h_psi : 7.49s CPU 7.54s WALL ( 416 calls)
|
||||
g_psi : 0.23s CPU 0.23s WALL ( 290 calls)
|
||||
cdiaghg : 0.36s CPU 0.36s WALL ( 290 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.40s CPU ( 416 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.44s CPU 0.44s WALL ( 416 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.41s CPU ( 416 calls, 0.001 s avg)
|
||||
cft3 : 0.02s CPU ( 20 calls, 0.001 s avg)
|
||||
cft3s : 5.46s CPU ( 13344 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 504 calls, 0.000 s avg)
|
||||
calbec : 0.41s CPU 0.42s WALL ( 416 calls)
|
||||
fft : 0.01s CPU 0.02s WALL ( 22 calls)
|
||||
fftw : 7.12s CPU 7.15s WALL ( 13346 calls)
|
||||
davcio : 0.00s CPU 0.09s WALL ( 504 calls)
|
||||
|
||||
|
||||
PWSCF : 12.33s CPU 12.52s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:36:20 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:28:43
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:36:20
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -26,10 +30,11 @@
|
|||
mixing beta = 0.5000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBE PBE (1434)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
Using Berry phase electric field
|
||||
Direction : 3
|
||||
Intensity (a.u.) : 0.0010000000
|
||||
Intensity (Ry a.u.) : 0.0010000000
|
||||
Strings composed by: 7 k-points
|
||||
Number of iterative cycles: 3
|
||||
|
||||
|
|
@ -38,9 +43,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -49,6 +54,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pbe-rrkj.UPF
|
||||
MD5 check sum: cf7ab5690cd9a85b22c4813f7e365554
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 883 points, 3 beta functions with:
|
||||
|
|
@ -59,7 +65,7 @@
|
|||
atomic species valence mass pseudopotential
|
||||
Si 4.00 28.08600 Si( 1.00)
|
||||
|
||||
No symmetry!
|
||||
No symmetry found
|
||||
|
||||
Cartesian axes
|
||||
|
||||
|
|
@ -73,7 +79,7 @@
|
|||
7 Si tau( 7) = ( 0.6230000 0.1230000 0.6230000 )
|
||||
8 Si tau( 8) = ( 0.1230000 0.6230000 0.6230000 )
|
||||
|
||||
number of k points= 63
|
||||
number of k points= 63
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0317460
|
||||
k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460
|
||||
|
|
@ -154,11 +160,11 @@
|
|||
Arrays for rho mixing 3.30 Mb ( 27000, 8)
|
||||
|
||||
The initial density is read from file :
|
||||
/home/giannozz/espresso/espresso/tmp/pwscf.save/charge-density.dat
|
||||
/scratch/daily_test/espresso/tmp/pwscf.save/charge-density.dat
|
||||
|
||||
Starting wfc from file
|
||||
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
|
||||
per-process dynamical memory: 8.2 Mb
|
||||
|
||||
|
|
@ -182,12 +188,12 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.82E-07, avg # of iterations = 1.0
|
||||
|
||||
Expectation value of exp(iGx): (0.328218648305674,7.003181524313860E-002)
|
||||
Expectation value of exp(iGx): (0.328218648331730,7.003181518293640E-002)
|
||||
1.00000000000000
|
||||
Electronic Dipole per cell (a.u.) 0.963342906622680
|
||||
Ionic Dipole per cell (a.u.) 115.173552519665
|
||||
Electronic Dipole per cell (Ry a.u.) 0.963342905744491
|
||||
Ionic Dipole per cell (Ry a.u.) 115.173552519665
|
||||
|
||||
total cpu time spent up to now is 35.66 secs
|
||||
total cpu time spent up to now is 49.35 secs
|
||||
|
||||
total energy = -63.06608492 Ry
|
||||
Harris-Foulkes estimate = -62.94997673 Ry
|
||||
|
|
@ -201,12 +207,12 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.93E-07, avg # of iterations = 1.0
|
||||
|
||||
Expectation value of exp(iGx): (0.328453799248597,6.860623596054226E-002)
|
||||
Expectation value of exp(iGx): (0.328453799250878,6.860623597818249E-002)
|
||||
1.00000000000000
|
||||
Electronic Dipole per cell (a.u.) 0.943631707138028
|
||||
Ionic Dipole per cell (a.u.) 115.173552519665
|
||||
Electronic Dipole per cell (Ry a.u.) 0.943631707367486
|
||||
Ionic Dipole per cell (Ry a.u.) 115.173552519665
|
||||
|
||||
total cpu time spent up to now is 53.44 secs
|
||||
total cpu time spent up to now is 72.24 secs
|
||||
|
||||
total energy = -63.06608310 Ry
|
||||
Harris-Foulkes estimate = -62.94996751 Ry
|
||||
|
|
@ -220,12 +226,12 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.64E-08, avg # of iterations = 1.0
|
||||
|
||||
Expectation value of exp(iGx): (0.328604828559443,6.778708874271799E-002)
|
||||
Expectation value of exp(iGx): (0.328604828559956,6.778708875915129E-002)
|
||||
1.00000000000000
|
||||
Electronic Dipole per cell (a.u.) 0.932258313375136
|
||||
Ionic Dipole per cell (a.u.) 115.173552519665
|
||||
Electronic Dipole per cell (Ry a.u.) 0.932258313593539
|
||||
Ionic Dipole per cell (Ry a.u.) 115.173552519665
|
||||
|
||||
total cpu time spent up to now is 71.25 secs
|
||||
total cpu time spent up to now is 97.28 secs
|
||||
|
||||
total energy = -63.06608446 Ry
|
||||
Harris-Foulkes estimate = -62.94997871 Ry
|
||||
|
|
@ -238,21 +244,13 @@
|
|||
ethr = 2.67E-09, avg # of iterations = 1.0
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.67E-09, avg # of iterations = 1.0
|
||||
172 -2.000000 -2.000000 -2.000000 0.144085E-02 -0.164456E-04
|
||||
173 -2.000000 -2.000000 2.000000 0.131781E-02 0.170433E-04
|
||||
174 -2.000000 2.000000 -2.000000 0.131767E-02 -0.169871E-04
|
||||
175 -2.000000 2.000000 2.000000 0.131767E-02 0.169871E-04
|
||||
176 2.000000 -2.000000 -2.000000 0.131767E-02 -0.169871E-04
|
||||
177 2.000000 -2.000000 2.000000 0.131767E-02 0.169871E-04
|
||||
178 2.000000 2.000000 -2.000000 0.131781E-02 -0.170433E-04
|
||||
179 2.000000 2.000000 2.000000 0.144085E-02 0.164456E-04
|
||||
|
||||
Expectation value of exp(iGx): (0.328610989125582,6.771391447126518E-002)
|
||||
Expectation value of exp(iGx): (0.328610989130210,6.771391445356771E-002)
|
||||
1.00000000000000
|
||||
Electronic Dipole per cell (a.u.) 0.931262477603847
|
||||
Ionic Dipole per cell (a.u.) 115.173552519665
|
||||
Electronic Dipole per cell (Ry a.u.) 0.931262477354343
|
||||
Ionic Dipole per cell (Ry a.u.) 115.173552519665
|
||||
|
||||
total cpu time spent up to now is 89.06 secs
|
||||
total cpu time spent up to now is 119.69 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -586,36 +584,43 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 1m29.26s CPU time, 1m43.21s wall time
|
||||
|
||||
init_run : 0.12s CPU
|
||||
electrons : 88.91s CPU
|
||||
init_run : 0.12s CPU 0.12s WALL ( 1 calls)
|
||||
electrons : 97.30s CPU 119.52s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 53.45s CPU ( 15 calls, 3.563 s avg)
|
||||
sum_band : 2.66s CPU ( 5 calls, 0.532 s avg)
|
||||
v_of_rho : 0.11s CPU ( 5 calls, 0.022 s avg)
|
||||
mix_rho : 0.01s CPU ( 5 calls, 0.002 s avg)
|
||||
c_bands : 61.36s CPU 67.72s WALL ( 15 calls)
|
||||
sum_band : 3.26s CPU 3.32s WALL ( 5 calls)
|
||||
v_of_rho : 0.12s CPU 0.12s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.93s CPU ( 1260 calls, 0.001 s avg)
|
||||
cegterg : 51.07s CPU ( 945 calls, 0.054 s avg)
|
||||
init_us_2 : 0.94s CPU 0.96s WALL ( 1260 calls)
|
||||
cegterg : 58.98s CPU 59.08s WALL ( 945 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 43.10s CPU ( 2075 calls, 0.021 s avg)
|
||||
g_psi : 1.00s CPU ( 1130 calls, 0.001 s avg)
|
||||
cdiaghg : 0.91s CPU ( 1697 calls, 0.001 s avg)
|
||||
h_psi : 50.72s CPU 50.80s WALL ( 2075 calls)
|
||||
g_psi : 1.00s CPU 1.00s WALL ( 1130 calls)
|
||||
cdiaghg : 0.94s CPU 0.96s WALL ( 1697 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 2.24s CPU ( 2075 calls, 0.001 s avg)
|
||||
add_vuspsi : 2.51s CPU 2.47s WALL ( 2075 calls)
|
||||
|
||||
General routines
|
||||
calbec : 2.21s CPU ( 2075 calls, 0.001 s avg)
|
||||
cft3 : 0.04s CPU ( 50 calls, 0.001 s avg)
|
||||
cft3s : 27.66s CPU ( 66452 calls, 0.000 s avg)
|
||||
davcio : 0.05s CPU ( 9324 calls, 0.000 s avg)
|
||||
calbec : 2.25s CPU 2.27s WALL ( 2075 calls)
|
||||
fft : 0.05s CPU 0.05s WALL ( 55 calls)
|
||||
fftw : 35.52s CPU 35.61s WALL ( 66452 calls)
|
||||
davcio : 0.06s CPU 22.05s WALL ( 9324 calls)
|
||||
|
||||
|
||||
PWSCF : 1m37.60s CPU 1m59.84s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:20 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:26
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:20
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
MD5 check sum: bcd8ae23180a2f07cc8655fe7dcd9644
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -58,7 +64,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
|
@ -82,9 +88,9 @@
|
|||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
per-process dynamical memory: 1.6 Mb
|
||||
per-process dynamical memory: 2.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +104,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.93E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -15.79103983 Ry
|
||||
Harris-Foulkes estimate = -15.81239602 Ry
|
||||
|
|
@ -108,7 +114,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.97E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -15.79409517 Ry
|
||||
Harris-Foulkes estimate = -15.79442220 Ry
|
||||
|
|
@ -118,7 +124,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.88E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
total energy = -15.79447768 Ry
|
||||
Harris-Foulkes estimate = -15.79450039 Ry
|
||||
|
|
@ -128,7 +134,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.93E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
total energy = -15.79449472 Ry
|
||||
Harris-Foulkes estimate = -15.79449644 Ry
|
||||
|
|
@ -137,16 +143,8 @@
|
|||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.69E-08, avg # of iterations = 2.5
|
||||
52 2.000000 -2.000000 -2.000000 0.752436E-19 0.131550E-02
|
||||
53 2.000000 2.000000 -2.000000 0.355754E-19 -0.131550E-02
|
||||
54 -2.000000 -2.000000 -2.000000 0.000000E+00 -0.131550E-02
|
||||
55 2.000000 -2.000000 2.000000 0.000000E+00 -0.131550E-02
|
||||
56 -2.000000 2.000000 -2.000000 0.000000E+00 0.131550E-02
|
||||
57 2.000000 2.000000 2.000000 0.000000E+00 0.131550E-02
|
||||
58 -2.000000 -2.000000 2.000000 0.355754E-19 0.131550E-02
|
||||
59 -2.000000 2.000000 2.000000 0.752436E-19 -0.131550E-02
|
||||
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -175,44 +173,51 @@
|
|||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -30.30
|
||||
-0.00020597 0.00000000 0.00000000 -30.30 0.00 0.00
|
||||
0.00000000 -0.00020597 0.00000000 0.00 -30.30 0.00
|
||||
0.00000000 0.00000000 -0.00020597 0.00 0.00 -30.30
|
||||
-0.00020598 0.00000000 0.00000000 -30.30 0.00 0.00
|
||||
0.00000000 -0.00020598 0.00000000 0.00 -30.30 0.00
|
||||
0.00000000 0.00000000 -0.00020598 0.00 0.00 -30.30
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.16s CPU time, 0.24s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.03s CPU
|
||||
stress : 0.00s CPU
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
stress : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 6 calls, 0.003 s avg)
|
||||
sum_band : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
v_of_rho : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg)
|
||||
cegterg : 0.02s CPU ( 12 calls, 0.002 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 35 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 31 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.02s WALL ( 35 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 37 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 22 calls, 0.000 s avg)
|
||||
cft3s : 0.01s CPU ( 332 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 40 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 37 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 28 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 332 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 40 calls)
|
||||
|
||||
|
||||
PWSCF : 0.15s CPU 0.23s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:20 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:28
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:22
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 0
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 2801.4246 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 9.999996 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.314485 -0.190840 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -86,9 +91,9 @@
|
|||
negative rho (up, down): 0.395E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
|
||||
per-process dynamical memory: 12.1 Mb
|
||||
per-process dynamical memory: 13.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,9 +103,9 @@
|
|||
|
||||
negative rho (up, down): 0.114E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
|
||||
total energy = -2.22060071 Ry
|
||||
total energy = -2.22060072 Ry
|
||||
Harris-Foulkes estimate = -2.29036779 Ry
|
||||
estimated scf accuracy < 0.13245995 Ry
|
||||
|
||||
|
|
@ -110,7 +115,7 @@
|
|||
|
||||
negative rho (up, down): 0.245E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.23 secs
|
||||
total cpu time spent up to now is 0.27 secs
|
||||
|
||||
total energy = -2.23170196 Ry
|
||||
Harris-Foulkes estimate = -2.23212325 Ry
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.403E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.28 secs
|
||||
total cpu time spent up to now is 0.32 secs
|
||||
|
||||
total energy = -2.23203765 Ry
|
||||
Harris-Foulkes estimate = -2.23203884 Ry
|
||||
|
|
@ -132,7 +137,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.89E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
total cpu time spent up to now is 0.36 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -155,33 +160,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.34s CPU time, 0.37s wall time
|
||||
|
||||
init_run : 0.11s CPU
|
||||
electrons : 0.18s CPU
|
||||
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
|
||||
electrons : 0.18s CPU 0.20s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.05s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.06s CPU 0.07s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.009 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.013 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.03s CPU ( 11 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.04s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 0.03s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.04s CPU 0.05s WALL ( 19 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.35s CPU 0.39s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:22 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:28
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:22
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 0
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 2801.4246 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 9.999996 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.314485 -0.190840 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -86,9 +91,9 @@
|
|||
negative rho (up, down): 0.395E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
|
||||
per-process dynamical memory: 12.1 Mb
|
||||
per-process dynamical memory: 13.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,9 +103,9 @@
|
|||
|
||||
negative rho (up, down): 0.114E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
|
||||
total energy = -2.22060071 Ry
|
||||
total energy = -2.22060072 Ry
|
||||
Harris-Foulkes estimate = -2.29036779 Ry
|
||||
estimated scf accuracy < 0.13245995 Ry
|
||||
|
||||
|
|
@ -110,7 +115,7 @@
|
|||
|
||||
negative rho (up, down): 0.245E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
total cpu time spent up to now is 0.25 secs
|
||||
|
||||
total energy = -2.23170196 Ry
|
||||
Harris-Foulkes estimate = -2.23212325 Ry
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.403E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.27 secs
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
|
||||
total energy = -2.23203765 Ry
|
||||
Harris-Foulkes estimate = -2.23203884 Ry
|
||||
|
|
@ -132,7 +137,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.89E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
total cpu time spent up to now is 0.34 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -155,33 +160,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.33s CPU time, 0.36s wall time
|
||||
|
||||
init_run : 0.12s CPU
|
||||
electrons : 0.18s CPU
|
||||
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
|
||||
electrons : 0.19s CPU 0.20s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.05s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.014 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.03s CPU ( 11 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.04s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.03s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 0.03s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.04s CPU 0.05s WALL ( 19 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.34s CPU 0.37s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:22 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:29
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:23
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 0
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 2801.4279 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.314485 -0.190840 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -86,9 +91,9 @@
|
|||
negative rho (up, down): 0.395E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
|
||||
per-process dynamical memory: 12.1 Mb
|
||||
per-process dynamical memory: 13.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +103,7 @@
|
|||
|
||||
negative rho (up, down): 0.114E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
|
||||
total energy = -2.22060066 Ry
|
||||
Harris-Foulkes estimate = -2.29036772 Ry
|
||||
|
|
@ -110,9 +115,9 @@
|
|||
|
||||
negative rho (up, down): 0.245E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
total cpu time spent up to now is 0.25 secs
|
||||
|
||||
total energy = -2.23170191 Ry
|
||||
total energy = -2.23170190 Ry
|
||||
Harris-Foulkes estimate = -2.23212319 Ry
|
||||
estimated scf accuracy < 0.00094397 Ry
|
||||
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.403E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.27 secs
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
|
||||
total energy = -2.23203759 Ry
|
||||
Harris-Foulkes estimate = -2.23203878 Ry
|
||||
|
|
@ -132,7 +137,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.89E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
total cpu time spent up to now is 0.34 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -147,41 +152,48 @@
|
|||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -3.65124991 Ry
|
||||
hartree contribution = 1.92423142 Ry
|
||||
xc contribution = -1.31189842 Ry
|
||||
hartree contribution = 1.92423141 Ry
|
||||
xc contribution = -1.31189841 Ry
|
||||
ewald contribution = 0.80687783 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.33s CPU time, 0.35s wall time
|
||||
|
||||
init_run : 0.11s CPU
|
||||
electrons : 0.18s CPU
|
||||
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
|
||||
electrons : 0.19s CPU 0.20s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.06s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.014 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.03s CPU ( 11 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.04s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 0.03s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.05s CPU 0.05s WALL ( 19 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.34s CPU 0.37s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:23 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:29
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:23
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 0
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 2801.4279 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.314485 -0.190840 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -86,9 +91,9 @@
|
|||
negative rho (up, down): 0.395E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
|
||||
per-process dynamical memory: 12.1 Mb
|
||||
per-process dynamical memory: 13.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +103,7 @@
|
|||
|
||||
negative rho (up, down): 0.114E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
|
||||
total energy = -2.22060066 Ry
|
||||
Harris-Foulkes estimate = -2.29036772 Ry
|
||||
|
|
@ -110,9 +115,9 @@
|
|||
|
||||
negative rho (up, down): 0.245E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
total cpu time spent up to now is 0.25 secs
|
||||
|
||||
total energy = -2.23170191 Ry
|
||||
total energy = -2.23170190 Ry
|
||||
Harris-Foulkes estimate = -2.23212319 Ry
|
||||
estimated scf accuracy < 0.00094397 Ry
|
||||
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.403E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.27 secs
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
|
||||
total energy = -2.23203759 Ry
|
||||
Harris-Foulkes estimate = -2.23203878 Ry
|
||||
|
|
@ -132,7 +137,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.89E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.30 secs
|
||||
total cpu time spent up to now is 0.34 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -147,41 +152,48 @@
|
|||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -3.65124991 Ry
|
||||
hartree contribution = 1.92423142 Ry
|
||||
xc contribution = -1.31189842 Ry
|
||||
hartree contribution = 1.92423141 Ry
|
||||
xc contribution = -1.31189841 Ry
|
||||
ewald contribution = 0.80687783 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.33s CPU time, 0.36s wall time
|
||||
|
||||
init_run : 0.11s CPU
|
||||
electrons : 0.18s CPU
|
||||
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
|
||||
electrons : 0.18s CPU 0.20s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.06s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.013 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.004 s avg)
|
||||
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.03s CPU ( 11 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.04s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.03s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.04s CPU 0.05s WALL ( 19 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.34s CPU 0.37s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:23 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:34
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:23
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 2.0000000
|
||||
|
||||
|
|
@ -83,9 +89,9 @@
|
|||
negative rho (up, down): 0.288E-03 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
per-process dynamical memory: 5.4 Mb
|
||||
per-process dynamical memory: 6.8 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -95,7 +101,7 @@
|
|||
|
||||
negative rho (up, down): 0.733E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -2.22034217 Ry
|
||||
Harris-Foulkes estimate = -2.29052917 Ry
|
||||
|
|
@ -107,7 +113,7 @@
|
|||
|
||||
negative rho (up, down): 0.888E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
total energy = -2.23135193 Ry
|
||||
Harris-Foulkes estimate = -2.23179401 Ry
|
||||
|
|
@ -119,7 +125,7 @@
|
|||
|
||||
negative rho (up, down): 0.119E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -2.23164504 Ry
|
||||
Harris-Foulkes estimate = -2.23164623 Ry
|
||||
|
|
@ -128,16 +134,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.85E-07, avg # of iterations = 2.0
|
||||
172 -2.000000 -2.000000 -2.000000 0.431984E-03 0.000000E+00
|
||||
173 -2.000000 -2.000000 2.000000 0.431984E-03 0.000000E+00
|
||||
174 -2.000000 2.000000 -2.000000 0.431984E-03 0.000000E+00
|
||||
175 -2.000000 2.000000 2.000000 0.431984E-03 0.000000E+00
|
||||
176 2.000000 -2.000000 -2.000000 0.431984E-03 0.000000E+00
|
||||
177 2.000000 -2.000000 2.000000 0.431984E-03 0.000000E+00
|
||||
178 2.000000 2.000000 -2.000000 0.431984E-03 0.000000E+00
|
||||
179 2.000000 2.000000 2.000000 0.431984E-03 0.000000E+00
|
||||
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -160,33 +158,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.15s CPU time, 0.16s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.07s CPU
|
||||
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.07s CPU 0.08s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.01s CPU ( 4 calls, 0.004 s avg)
|
||||
sum_band : 0.01s CPU ( 4 calls, 0.003 s avg)
|
||||
v_of_rho : 0.02s CPU ( 5 calls, 0.004 s avg)
|
||||
mix_rho : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.01s CPU ( 4 calls, 0.003 s avg)
|
||||
cegterg : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU ( 12 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 7 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 11 calls, 0.000 s avg)
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 12 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 7 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 11 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.00s CPU ( 15 calls, 0.000 s avg)
|
||||
cft3s : 0.01s CPU ( 30 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.01s CPU 0.01s WALL ( 19 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 30 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.16s CPU 0.18s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:23 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:33
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:24
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 1000.0000 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -86,9 +91,9 @@
|
|||
negative rho (up, down): 0.288E-03 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.03 secs
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
per-process dynamical memory: 4.6 Mb
|
||||
per-process dynamical memory: 6.8 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,10 +103,10 @@
|
|||
|
||||
negative rho (up, down): 0.568E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
total energy = -2.22241522 Ry
|
||||
Harris-Foulkes estimate = -2.29105558 Ry
|
||||
total energy = -2.22241521 Ry
|
||||
Harris-Foulkes estimate = -2.29105556 Ry
|
||||
estimated scf accuracy < 0.13066174 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
|
|
@ -110,7 +115,7 @@
|
|||
|
||||
negative rho (up, down): 0.447E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -2.23379475 Ry
|
||||
Harris-Foulkes estimate = -2.23414098 Ry
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.144E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -2.23423506 Ry
|
||||
Harris-Foulkes estimate = -2.23423678 Ry
|
||||
|
|
@ -131,12 +136,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.98E-07, avg # of iterations = 1.0
|
||||
87 2.000000 -2.000000 -2.000000 0.429362E-03 0.000000E+00
|
||||
88 2.000000 -2.000000 2.000000 0.429362E-03 0.000000E+00
|
||||
89 2.000000 2.000000 -2.000000 0.429362E-03 0.000000E+00
|
||||
90 2.000000 2.000000 2.000000 0.429362E-03 0.000000E+00
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -144,14 +145,14 @@
|
|||
|
||||
-10.2462
|
||||
|
||||
! total energy = -2.23423692 Ry
|
||||
! total energy = -2.23423691 Ry
|
||||
Harris-Foulkes estimate = -2.23423623 Ry
|
||||
estimated scf accuracy < 0.00000071 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -2.82372735 Ry
|
||||
hartree contribution = 1.51096958 Ry
|
||||
one-electron contribution = -2.82372734 Ry
|
||||
hartree contribution = 1.51096959 Ry
|
||||
xc contribution = -1.30601568 Ry
|
||||
ewald contribution = 0.38453652 Ry
|
||||
|
||||
|
|
@ -159,33 +160,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.13s CPU time, 0.15s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.05s CPU
|
||||
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
sum_band : 0.01s CPU ( 4 calls, 0.003 s avg)
|
||||
v_of_rho : 0.02s CPU ( 5 calls, 0.004 s avg)
|
||||
mix_rho : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
regterg : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU ( 11 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.01s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.01s CPU ( 26 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.01s CPU 0.01s WALL ( 19 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.13s CPU 0.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:24 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:30
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:24
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -49,14 +53,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.000000 1.000000 )
|
||||
a(2) = ( 0.500000 0.750000 0.000000 )
|
||||
a(3) = ( 0.000000 0.750000 1.000000 )
|
||||
a(1) = ( 0.500000 0.000000 1.000000 )
|
||||
a(2) = ( 0.500000 0.750000 0.000000 )
|
||||
a(3) = ( 0.000000 0.750000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.666667 0.500000 )
|
||||
|
|
@ -65,6 +70,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -81,7 +87,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 16
|
||||
number of k points= 16
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.1666667 0.1250000), wk = 0.1250000
|
||||
k( 2) = ( 0.7500000 -0.1666667 -0.1250000), wk = 0.1250000
|
||||
|
|
@ -121,9 +127,9 @@
|
|||
negative rho (up, down): 0.411E-05 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
per-process dynamical memory: 5.6 Mb
|
||||
per-process dynamical memory: 6.8 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -133,7 +139,7 @@
|
|||
|
||||
negative rho (up, down): 0.389E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
total cpu time spent up to now is 0.25 secs
|
||||
|
||||
total energy = -2.22023432 Ry
|
||||
Harris-Foulkes estimate = -2.29024776 Ry
|
||||
|
|
@ -143,7 +149,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.65E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.26 secs
|
||||
total cpu time spent up to now is 0.34 secs
|
||||
|
||||
total energy = -2.23122814 Ry
|
||||
Harris-Foulkes estimate = -2.23166784 Ry
|
||||
|
|
@ -153,7 +159,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.01E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.35 secs
|
||||
total cpu time spent up to now is 0.47 secs
|
||||
|
||||
total energy = -2.23152215 Ry
|
||||
Harris-Foulkes estimate = -2.23152326 Ry
|
||||
|
|
@ -163,7 +169,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.78E-07, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 0.43 secs
|
||||
total cpu time spent up to now is 0.56 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -246,33 +252,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.49s CPU time, 0.52s wall time
|
||||
|
||||
init_run : 0.07s CPU
|
||||
electrons : 0.34s CPU
|
||||
init_run : 0.09s CPU 0.09s WALL ( 1 calls)
|
||||
electrons : 0.43s CPU 0.44s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.04s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.23s CPU ( 4 calls, 0.058 s avg)
|
||||
sum_band : 0.06s CPU ( 4 calls, 0.015 s avg)
|
||||
v_of_rho : 0.03s CPU ( 5 calls, 0.006 s avg)
|
||||
mix_rho : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
c_bands : 0.30s CPU 0.30s WALL ( 4 calls)
|
||||
sum_band : 0.07s CPU 0.08s WALL ( 4 calls)
|
||||
v_of_rho : 0.03s CPU 0.03s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.23s CPU ( 64 calls, 0.004 s avg)
|
||||
cegterg : 0.30s CPU 0.30s WALL ( 64 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.25s CPU ( 180 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 100 calls, 0.000 s avg)
|
||||
cdiaghg : 0.01s CPU ( 164 calls, 0.000 s avg)
|
||||
h_psi : 0.34s CPU 0.34s WALL ( 180 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 100 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 164 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.01s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.26s CPU ( 456 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 208 calls, 0.000 s avg)
|
||||
fft : 0.03s CPU 0.03s WALL ( 19 calls)
|
||||
fftw : 0.36s CPU 0.36s WALL ( 456 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 208 calls)
|
||||
|
||||
|
||||
PWSCF : 0.59s CPU 0.61s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:24 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:29
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:24
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -12,7 +16,6 @@
|
|||
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
warning: symmetry operation # 2 not compatible with FFT grid.
|
||||
0 -1 1
|
||||
0 -1 0
|
||||
|
|
@ -52,14 +55,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.000000 1.000000 )
|
||||
a(2) = ( 0.500000 0.750000 0.000000 )
|
||||
a(3) = ( 0.000000 0.750000 1.000000 )
|
||||
a(1) = ( 0.500000 0.000000 1.000000 )
|
||||
a(2) = ( 0.500000 0.750000 0.000000 )
|
||||
a(3) = ( 0.000000 0.750000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.666667 0.500000 )
|
||||
|
|
@ -68,6 +72,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -84,7 +89,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -109,9 +114,9 @@
|
|||
negative rho (up, down): 0.411E-05 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.03 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
per-process dynamical memory: 5.0 Mb
|
||||
per-process dynamical memory: 7.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -121,39 +126,39 @@
|
|||
|
||||
negative rho (up, down): 0.190E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -2.22588529 Ry
|
||||
Harris-Foulkes estimate = -2.29300716 Ry
|
||||
total energy = -2.22588530 Ry
|
||||
Harris-Foulkes estimate = -2.29300717 Ry
|
||||
estimated scf accuracy < 0.12816033 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.41E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
total energy = -2.23748144 Ry
|
||||
Harris-Foulkes estimate = -2.23774916 Ry
|
||||
total energy = -2.23748143 Ry
|
||||
Harris-Foulkes estimate = -2.23774915 Ry
|
||||
estimated scf accuracy < 0.00065136 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.26E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
total energy = -2.23798767 Ry
|
||||
Harris-Foulkes estimate = -2.23798558 Ry
|
||||
total energy = -2.23798765 Ry
|
||||
Harris-Foulkes estimate = -2.23798556 Ry
|
||||
estimated scf accuracy < 0.00002975 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.49E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
total cpu time spent up to now is 0.15 secs
|
||||
|
||||
total energy = -2.23799020 Ry
|
||||
total energy = -2.23799019 Ry
|
||||
Harris-Foulkes estimate = -2.23798873 Ry
|
||||
estimated scf accuracy < 0.00000257 Ry
|
||||
|
||||
|
|
@ -161,7 +166,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.29E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -169,13 +174,13 @@
|
|||
|
||||
-10.2559
|
||||
|
||||
! total energy = -2.23799053 Ry
|
||||
Harris-Foulkes estimate = -2.23799069 Ry
|
||||
! total energy = -2.23799054 Ry
|
||||
Harris-Foulkes estimate = -2.23799070 Ry
|
||||
estimated scf accuracy < 0.00000028 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -2.59655948 Ry
|
||||
one-electron contribution = -2.59655949 Ry
|
||||
hartree contribution = 1.39336955 Ry
|
||||
xc contribution = -1.29969372 Ry
|
||||
ewald contribution = 0.26489313 Ry
|
||||
|
|
@ -184,33 +189,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.15s CPU time, 0.16s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.10s CPU
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.10s CPU 0.11s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 5 calls, 0.004 s avg)
|
||||
sum_band : 0.02s CPU ( 5 calls, 0.004 s avg)
|
||||
v_of_rho : 0.04s CPU ( 6 calls, 0.006 s avg)
|
||||
mix_rho : 0.01s CPU ( 5 calls, 0.002 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
sum_band : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
v_of_rho : 0.04s CPU 0.04s WALL ( 6 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.02s CPU ( 5 calls, 0.004 s avg)
|
||||
regterg : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 14 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 8 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 13 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.02s WALL ( 14 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 13 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 18 calls, 0.001 s avg)
|
||||
cft3s : 0.02s CPU ( 33 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
fft : 0.03s CPU 0.03s WALL ( 23 calls)
|
||||
fftw : 0.02s CPU 0.02s WALL ( 33 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
|
||||
PWSCF : 0.18s CPU 0.20s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:25 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:31
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:25
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.750000 1.000000 )
|
||||
a(2) = ( -0.500000 0.750000 1.000000 )
|
||||
a(3) = ( -0.500000 -0.750000 1.000000 )
|
||||
a(1) = ( 0.500000 0.750000 1.000000 )
|
||||
a(2) = ( -0.500000 0.750000 1.000000 )
|
||||
a(3) = ( -0.500000 -0.750000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.500000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 4
|
||||
number of k points= 4
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.0000000 0.3333333 0.0000000), wk = 0.5000000
|
||||
|
|
@ -86,9 +92,9 @@
|
|||
negative rho (up, down): 0.124E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
|
||||
per-process dynamical memory: 11.3 Mb
|
||||
per-process dynamical memory: 13.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +104,7 @@
|
|||
|
||||
negative rho (up, down): 0.338E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
|
||||
total energy = -2.21994527 Ry
|
||||
Harris-Foulkes estimate = -2.29011649 Ry
|
||||
|
|
@ -110,7 +116,7 @@
|
|||
|
||||
negative rho (up, down): 0.538E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.25 secs
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
|
||||
total energy = -2.23091489 Ry
|
||||
Harris-Foulkes estimate = -2.23136271 Ry
|
||||
|
|
@ -122,7 +128,7 @@
|
|||
|
||||
negative rho (up, down): 0.174E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.34 secs
|
||||
total cpu time spent up to now is 0.42 secs
|
||||
|
||||
total energy = -2.23120984 Ry
|
||||
Harris-Foulkes estimate = -2.23120840 Ry
|
||||
|
|
@ -132,7 +138,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.63E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.40 secs
|
||||
total cpu time spent up to now is 0.49 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -167,33 +173,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.45s CPU time, 0.48s wall time
|
||||
|
||||
init_run : 0.09s CPU
|
||||
electrons : 0.30s CPU
|
||||
init_run : 0.09s CPU 0.10s WALL ( 1 calls)
|
||||
electrons : 0.37s CPU 0.38s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.13s CPU ( 4 calls, 0.033 s avg)
|
||||
sum_band : 0.06s CPU ( 4 calls, 0.015 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.014 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
c_bands : 0.18s CPU 0.18s WALL ( 4 calls)
|
||||
sum_band : 0.08s CPU 0.08s WALL ( 4 calls)
|
||||
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.13s CPU ( 16 calls, 0.008 s avg)
|
||||
cegterg : 0.18s CPU 0.18s WALL ( 16 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.15s CPU ( 44 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 24 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 40 calls, 0.000 s avg)
|
||||
h_psi : 0.20s CPU 0.20s WALL ( 44 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 24 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 40 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.04s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 0.15s CPU ( 112 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 52 calls, 0.000 s avg)
|
||||
fft : 0.06s CPU 0.06s WALL ( 19 calls)
|
||||
fftw : 0.21s CPU 0.21s WALL ( 112 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 52 calls)
|
||||
|
||||
|
||||
PWSCF : 0.51s CPU 0.53s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:25 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:30
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:25
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 11
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 1500.0000 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.750000 1.000000 )
|
||||
a(2) = ( -0.500000 0.750000 1.000000 )
|
||||
a(3) = ( -0.500000 -0.750000 1.000000 )
|
||||
a(1) = ( 0.500000 0.750000 1.000000 )
|
||||
a(2) = ( -0.500000 0.750000 1.000000 )
|
||||
a(3) = ( -0.500000 -0.750000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.500000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -86,9 +91,9 @@
|
|||
negative rho (up, down): 0.124E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
per-process dynamical memory: 9.4 Mb
|
||||
per-process dynamical memory: 11.0 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +103,7 @@
|
|||
|
||||
negative rho (up, down): 0.316E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -2.22037298 Ry
|
||||
Harris-Foulkes estimate = -2.28999760 Ry
|
||||
|
|
@ -110,9 +115,9 @@
|
|||
|
||||
negative rho (up, down): 0.458E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
|
||||
total energy = -2.23152453 Ry
|
||||
total energy = -2.23152452 Ry
|
||||
Harris-Foulkes estimate = -2.23193352 Ry
|
||||
estimated scf accuracy < 0.00093286 Ry
|
||||
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.235E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
|
||||
total energy = -2.23189137 Ry
|
||||
Harris-Foulkes estimate = -2.23189088 Ry
|
||||
|
|
@ -132,7 +137,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.78E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.23 secs
|
||||
total cpu time spent up to now is 0.26 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -155,33 +160,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.27s CPU time, 0.29s wall time
|
||||
|
||||
init_run : 0.05s CPU
|
||||
electrons : 0.17s CPU
|
||||
init_run : 0.04s CPU 0.05s WALL ( 1 calls)
|
||||
electrons : 0.18s CPU 0.19s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
v_of_rho : 0.06s CPU ( 5 calls, 0.013 s avg)
|
||||
mix_rho : 0.01s CPU ( 4 calls, 0.003 s avg)
|
||||
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
sum_band : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.03s CPU ( 11 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.05s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.03s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 0.03s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.06s CPU 0.06s WALL ( 19 calls)
|
||||
fftw : 0.05s CPU 0.05s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.27s CPU 0.29s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:25 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:31
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:25
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.150000 1.492481 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.150000 1.492481 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.100504 0.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.1423804 0.1250000), wk = 1.0000000
|
||||
k( 2) = ( 0.2500000 -0.1926322 0.1250000), wk = 1.0000000
|
||||
|
|
@ -84,9 +90,9 @@
|
|||
negative rho (up, down): 0.435E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
|
||||
per-process dynamical memory: 15.9 Mb
|
||||
per-process dynamical memory: 20.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -96,7 +102,7 @@
|
|||
|
||||
negative rho (up, down): 0.127E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.19 secs
|
||||
total cpu time spent up to now is 0.23 secs
|
||||
|
||||
total energy = -2.22015005 Ry
|
||||
Harris-Foulkes estimate = -2.29038534 Ry
|
||||
|
|
@ -108,7 +114,7 @@
|
|||
|
||||
negative rho (up, down): 0.273E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.26 secs
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
|
||||
total energy = -2.23113608 Ry
|
||||
Harris-Foulkes estimate = -2.23158548 Ry
|
||||
|
|
@ -120,7 +126,7 @@
|
|||
|
||||
negative rho (up, down): 0.361E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.33 secs
|
||||
total cpu time spent up to now is 0.39 secs
|
||||
|
||||
total energy = -2.23142864 Ry
|
||||
Harris-Foulkes estimate = -2.23142978 Ry
|
||||
|
|
@ -130,7 +136,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.70E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.37 secs
|
||||
total cpu time spent up to now is 0.45 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -157,33 +163,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.43s CPU time, 0.47s wall time
|
||||
|
||||
init_run : 0.11s CPU
|
||||
electrons : 0.25s CPU
|
||||
init_run : 0.11s CPU 0.12s WALL ( 1 calls)
|
||||
electrons : 0.29s CPU 0.31s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.04s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.07s CPU ( 4 calls, 0.017 s avg)
|
||||
sum_band : 0.05s CPU ( 4 calls, 0.012 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.014 s avg)
|
||||
mix_rho : 0.04s CPU ( 4 calls, 0.009 s avg)
|
||||
c_bands : 0.09s CPU 0.09s WALL ( 4 calls)
|
||||
sum_band : 0.07s CPU 0.07s WALL ( 4 calls)
|
||||
v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
|
||||
mix_rho : 0.04s CPU 0.05s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.07s CPU ( 8 calls, 0.009 s avg)
|
||||
cegterg : 0.09s CPU 0.09s WALL ( 8 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.07s CPU ( 22 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 12 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 20 calls, 0.000 s avg)
|
||||
h_psi : 0.09s CPU 0.09s WALL ( 22 calls)
|
||||
g_psi : 0.01s CPU 0.00s WALL ( 12 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 0.06s CPU ( 56 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
fft : 0.05s CPU 0.05s WALL ( 19 calls)
|
||||
fftw : 0.09s CPU 0.09s WALL ( 56 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
|
||||
|
||||
PWSCF : 0.45s CPU 0.48s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:26 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:31
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:26
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 12
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 2984.9623 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.150000 1.492481 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.150000 1.492481 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.100504 0.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -86,9 +91,9 @@
|
|||
negative rho (up, down): 0.435E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
per-process dynamical memory: 12.1 Mb
|
||||
per-process dynamical memory: 13.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +103,7 @@
|
|||
|
||||
negative rho (up, down): 0.126E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
|
||||
total energy = -2.22011844 Ry
|
||||
Harris-Foulkes estimate = -2.28978821 Ry
|
||||
|
|
@ -110,10 +115,10 @@
|
|||
|
||||
negative rho (up, down): 0.273E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
total cpu time spent up to now is 0.21 secs
|
||||
|
||||
total energy = -2.23120392 Ry
|
||||
Harris-Foulkes estimate = -2.23162128 Ry
|
||||
Harris-Foulkes estimate = -2.23162129 Ry
|
||||
estimated scf accuracy < 0.00094356 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.465E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.23 secs
|
||||
total cpu time spent up to now is 0.27 secs
|
||||
|
||||
total energy = -2.23153704 Ry
|
||||
Harris-Foulkes estimate = -2.23153808 Ry
|
||||
|
|
@ -132,7 +137,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.81E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.27 secs
|
||||
total cpu time spent up to now is 0.30 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -155,33 +160,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.30s CPU time, 0.33s wall time
|
||||
|
||||
init_run : 0.07s CPU
|
||||
electrons : 0.19s CPU
|
||||
init_run : 0.07s CPU 0.08s WALL ( 1 calls)
|
||||
electrons : 0.19s CPU 0.20s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.04s CPU
|
||||
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.011 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.014 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
v_of_rho : 0.07s CPU 0.07s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.03s CPU ( 11 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.04s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 0.03s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.05s CPU 0.05s WALL ( 19 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.30s CPU 0.33s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:26 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:32
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:26
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.000000 -1.000000 )
|
||||
a(2) = ( 0.150000 1.492481 0.000000 )
|
||||
a(3) = ( 0.500000 0.000000 1.000000 )
|
||||
a(1) = ( 0.500000 0.000000 -1.000000 )
|
||||
a(2) = ( 0.150000 1.492481 0.000000 )
|
||||
a(3) = ( 0.500000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.100504 -0.500000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 3
|
||||
number of k points= 3
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.5000000 0.1172544 0.0000000), wk = 0.5000000
|
||||
k( 2) = ( 0.0000000 0.1675063 -0.2500000), wk = 1.0000000
|
||||
|
|
@ -85,9 +91,9 @@
|
|||
negative rho (up, down): 0.148E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
per-process dynamical memory: 9.1 Mb
|
||||
per-process dynamical memory: 11.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -97,7 +103,7 @@
|
|||
|
||||
negative rho (up, down): 0.420E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
|
||||
total energy = -2.22004795 Ry
|
||||
Harris-Foulkes estimate = -2.29021809 Ry
|
||||
|
|
@ -109,7 +115,7 @@
|
|||
|
||||
negative rho (up, down): 0.802E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
|
||||
total energy = -2.23102467 Ry
|
||||
Harris-Foulkes estimate = -2.23147263 Ry
|
||||
|
|
@ -121,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.630E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.23 secs
|
||||
total cpu time spent up to now is 0.28 secs
|
||||
|
||||
total energy = -2.23131875 Ry
|
||||
Harris-Foulkes estimate = -2.23131833 Ry
|
||||
|
|
@ -131,7 +137,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.68E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.26 secs
|
||||
total cpu time spent up to now is 0.32 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -162,33 +168,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.30s CPU time, 0.33s wall time
|
||||
|
||||
init_run : 0.07s CPU
|
||||
electrons : 0.18s CPU
|
||||
init_run : 0.08s CPU 0.08s WALL ( 1 calls)
|
||||
electrons : 0.22s CPU 0.23s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.07s CPU ( 4 calls, 0.017 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.009 s avg)
|
||||
v_of_rho : 0.04s CPU ( 5 calls, 0.009 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.004 s avg)
|
||||
c_bands : 0.09s CPU 0.09s WALL ( 4 calls)
|
||||
sum_band : 0.05s CPU 0.05s WALL ( 4 calls)
|
||||
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.07s CPU ( 12 calls, 0.006 s avg)
|
||||
cegterg : 0.09s CPU 0.09s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.07s CPU ( 33 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 18 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 30 calls, 0.000 s avg)
|
||||
h_psi : 0.10s CPU 0.10s WALL ( 33 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.08s CPU ( 84 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 39 calls, 0.000 s avg)
|
||||
fft : 0.04s CPU 0.04s WALL ( 19 calls)
|
||||
fftw : 0.10s CPU 0.10s WALL ( 84 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 39 calls)
|
||||
|
||||
|
||||
PWSCF : 0.34s CPU 0.36s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:27 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:32
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:27
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 13
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 1492.4812 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.100000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.000000 -1.000000 )
|
||||
a(2) = ( 0.150000 1.492481 0.000000 )
|
||||
a(3) = ( 0.500000 0.000000 1.000000 )
|
||||
a(1) = ( 0.500000 0.000000 -1.000000 )
|
||||
a(2) = ( 0.150000 1.492481 0.000000 )
|
||||
a(3) = ( 0.500000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.100504 -0.500000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -86,9 +91,9 @@
|
|||
negative rho (up, down): 0.148E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
per-process dynamical memory: 7.2 Mb
|
||||
per-process dynamical memory: 8.8 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,10 +103,10 @@
|
|||
|
||||
negative rho (up, down): 0.405E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
|
||||
total energy = -2.22075388 Ry
|
||||
Harris-Foulkes estimate = -2.29006212 Ry
|
||||
total energy = -2.22075389 Ry
|
||||
Harris-Foulkes estimate = -2.29006213 Ry
|
||||
estimated scf accuracy < 0.13175103 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
|
|
@ -110,10 +115,10 @@
|
|||
|
||||
negative rho (up, down): 0.763E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
|
||||
total energy = -2.23196691 Ry
|
||||
Harris-Foulkes estimate = -2.23235730 Ry
|
||||
Harris-Foulkes estimate = -2.23235731 Ry
|
||||
estimated scf accuracy < 0.00088975 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.989E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.15 secs
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
|
||||
total energy = -2.23236098 Ry
|
||||
Harris-Foulkes estimate = -2.23236119 Ry
|
||||
|
|
@ -132,7 +137,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.20E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -140,48 +145,55 @@
|
|||
|
||||
-10.2846
|
||||
|
||||
! total energy = -2.23236273 Ry
|
||||
Harris-Foulkes estimate = -2.23236223 Ry
|
||||
! total energy = -2.23236272 Ry
|
||||
Harris-Foulkes estimate = -2.23236222 Ry
|
||||
estimated scf accuracy < 0.00000043 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -3.19986423 Ry
|
||||
hartree contribution = 1.69885714 Ry
|
||||
xc contribution = -1.30943406 Ry
|
||||
hartree contribution = 1.69885715 Ry
|
||||
xc contribution = -1.30943407 Ry
|
||||
ewald contribution = 0.57807843 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.20s CPU time, 0.21s wall time
|
||||
|
||||
init_run : 0.05s CPU
|
||||
electrons : 0.12s CPU
|
||||
init_run : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
electrons : 0.12s CPU 0.13s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
sum_band : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
v_of_rho : 0.04s CPU ( 5 calls, 0.009 s avg)
|
||||
mix_rho : 0.01s CPU ( 4 calls, 0.003 s avg)
|
||||
c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
v_of_rho : 0.04s CPU 0.05s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
regterg : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 11 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.03s CPU 0.03s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 0.02s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.04s CPU 0.04s WALL ( 19 calls)
|
||||
fftw : 0.03s CPU 0.03s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.21s CPU 0.23s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:27 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:33
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:27
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.100000 celldm(5)= 0.200000 celldm(6)= 0.300000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.314485 -0.190840 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 4
|
||||
number of k points= 4
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.0960928 0.0725006), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.0960928 -0.1828886), wk = 0.5000000
|
||||
|
|
@ -86,9 +92,9 @@
|
|||
negative rho (up, down): 0.395E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
|
||||
per-process dynamical memory: 15.5 Mb
|
||||
per-process dynamical memory: 19.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +104,7 @@
|
|||
|
||||
negative rho (up, down): 0.115E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.23 secs
|
||||
total cpu time spent up to now is 0.28 secs
|
||||
|
||||
total energy = -2.22014674 Ry
|
||||
Harris-Foulkes estimate = -2.29038278 Ry
|
||||
|
|
@ -110,7 +116,7 @@
|
|||
|
||||
negative rho (up, down): 0.246E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.30 secs
|
||||
total cpu time spent up to now is 0.37 secs
|
||||
|
||||
total energy = -2.23112991 Ry
|
||||
Harris-Foulkes estimate = -2.23158233 Ry
|
||||
|
|
@ -122,7 +128,7 @@
|
|||
|
||||
negative rho (up, down): 0.313E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.40 secs
|
||||
total cpu time spent up to now is 0.49 secs
|
||||
|
||||
total energy = -2.23142247 Ry
|
||||
Harris-Foulkes estimate = -2.23142364 Ry
|
||||
|
|
@ -132,7 +138,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.71E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.46 secs
|
||||
total cpu time spent up to now is 0.57 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -167,33 +173,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.54s CPU time, 0.57s wall time
|
||||
|
||||
init_run : 0.13s CPU
|
||||
electrons : 0.32s CPU
|
||||
init_run : 0.14s CPU 0.15s WALL ( 1 calls)
|
||||
electrons : 0.39s CPU 0.41s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.04s CPU
|
||||
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.13s CPU ( 4 calls, 0.033 s avg)
|
||||
sum_band : 0.06s CPU ( 4 calls, 0.015 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.014 s avg)
|
||||
mix_rho : 0.03s CPU ( 4 calls, 0.009 s avg)
|
||||
c_bands : 0.17s CPU 0.17s WALL ( 4 calls)
|
||||
sum_band : 0.08s CPU 0.08s WALL ( 4 calls)
|
||||
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
|
||||
mix_rho : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.13s CPU ( 16 calls, 0.008 s avg)
|
||||
cegterg : 0.17s CPU 0.17s WALL ( 16 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.13s CPU ( 44 calls, 0.003 s avg)
|
||||
g_psi : 0.01s CPU ( 24 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 40 calls, 0.000 s avg)
|
||||
h_psi : 0.18s CPU 0.18s WALL ( 44 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 24 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 40 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.13s CPU ( 112 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 52 calls, 0.000 s avg)
|
||||
fft : 0.05s CPU 0.05s WALL ( 19 calls)
|
||||
fftw : 0.18s CPU 0.18s WALL ( 112 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 52 calls)
|
||||
|
||||
|
||||
PWSCF : 0.57s CPU 0.60s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:28 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:32
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:28
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 14
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 2801.4282 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.100000 celldm(5)= 0.200000 celldm(6)= 0.300000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.450000 1.430909 0.000000 )
|
||||
a(3) = ( 0.400000 0.083863 1.957796 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.314485 -0.190840 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -88,7 +93,7 @@
|
|||
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
per-process dynamical memory: 11.9 Mb
|
||||
per-process dynamical memory: 13.5 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,10 +103,10 @@
|
|||
|
||||
negative rho (up, down): 0.114E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.15 secs
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
|
||||
total energy = -2.22060065 Ry
|
||||
Harris-Foulkes estimate = -2.29036771 Ry
|
||||
Harris-Foulkes estimate = -2.29036772 Ry
|
||||
estimated scf accuracy < 0.13245994 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
|
|
@ -110,7 +115,7 @@
|
|||
|
||||
negative rho (up, down): 0.245E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.19 secs
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
|
||||
total energy = -2.23170190 Ry
|
||||
Harris-Foulkes estimate = -2.23212318 Ry
|
||||
|
|
@ -122,17 +127,17 @@
|
|||
|
||||
negative rho (up, down): 0.403E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.24 secs
|
||||
total cpu time spent up to now is 0.27 secs
|
||||
|
||||
total energy = -2.23203759 Ry
|
||||
Harris-Foulkes estimate = -2.23203878 Ry
|
||||
total energy = -2.23203758 Ry
|
||||
Harris-Foulkes estimate = -2.23203877 Ry
|
||||
estimated scf accuracy < 0.00001378 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.89E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.27 secs
|
||||
total cpu time spent up to now is 0.31 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -155,33 +160,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.31s CPU time, 0.33s wall time
|
||||
|
||||
init_run : 0.08s CPU
|
||||
electrons : 0.18s CPU
|
||||
init_run : 0.09s CPU 0.09s WALL ( 1 calls)
|
||||
electrons : 0.19s CPU 0.20s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.04s CPU
|
||||
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.014 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
v_of_rho : 0.07s CPU 0.08s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.03s CPU ( 11 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.04s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.03s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.05s CPU 0.05s WALL ( 19 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.31s CPU 0.34s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:28 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:34
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:28
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 3
|
||||
number of k points= 3
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.5000000
|
||||
|
|
@ -84,7 +90,7 @@
|
|||
|
||||
total cpu time spent up to now is 0.03 secs
|
||||
|
||||
per-process dynamical memory: 2.1 Mb
|
||||
per-process dynamical memory: 2.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -92,7 +98,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
total energy = -2.22350932 Ry
|
||||
Harris-Foulkes estimate = -2.28847301 Ry
|
||||
|
|
@ -102,7 +108,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.38E-03, avg # of iterations = 1.3
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
total energy = -2.23381273 Ry
|
||||
Harris-Foulkes estimate = -2.23422599 Ry
|
||||
|
|
@ -112,7 +118,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.89E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -2.23402521 Ry
|
||||
Harris-Foulkes estimate = -2.23402526 Ry
|
||||
|
|
@ -121,16 +127,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.71E-07, avg # of iterations = 2.0
|
||||
52 2.000000 -2.000000 -2.000000 0.172437E-02 -0.220554E-18
|
||||
53 2.000000 2.000000 -2.000000 0.172437E-02 -0.481574E-19
|
||||
54 -2.000000 -2.000000 -2.000000 0.172437E-02 -0.802799E-19
|
||||
55 2.000000 -2.000000 2.000000 0.172437E-02 -0.642490E-19
|
||||
56 -2.000000 2.000000 -2.000000 0.172437E-02 0.128498E-18
|
||||
57 2.000000 2.000000 2.000000 0.172437E-02 0.144498E-18
|
||||
58 -2.000000 -2.000000 2.000000 0.172437E-02 0.167087E-18
|
||||
59 -2.000000 2.000000 2.000000 0.172437E-02 0.351336E-18
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -161,33 +159,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.12s CPU time, 0.14s wall time
|
||||
|
||||
init_run : 0.01s CPU
|
||||
electrons : 0.04s CPU
|
||||
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.04s CPU 0.05s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 4 calls, 0.004 s avg)
|
||||
sum_band : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
v_of_rho : 0.01s CPU ( 5 calls, 0.002 s avg)
|
||||
mix_rho : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.02s CPU ( 12 calls, 0.001 s avg)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU ( 37 calls, 0.000 s avg)
|
||||
g_psi : 0.00s CPU ( 22 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 34 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.02s WALL ( 37 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 34 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.00s CPU ( 15 calls, 0.000 s avg)
|
||||
cft3s : 0.01s CPU ( 92 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 39 calls, 0.000 s avg)
|
||||
fft : 0.01s CPU 0.01s WALL ( 19 calls)
|
||||
fftw : 0.02s CPU 0.02s WALL ( 92 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 39 calls)
|
||||
|
||||
|
||||
PWSCF : 0.12s CPU 0.13s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:28 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:34
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:28
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 250.0000 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -83,9 +88,9 @@
|
|||
starting charge 1.99995, renormalised to 2.00000
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.02 secs
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
|
||||
per-process dynamical memory: 2.5 Mb
|
||||
per-process dynamical memory: 4.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -93,41 +98,37 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.03 secs
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
total energy = -2.31891419 Ry
|
||||
Harris-Foulkes estimate = -2.35514109 Ry
|
||||
total energy = -2.31891421 Ry
|
||||
Harris-Foulkes estimate = -2.35514112 Ry
|
||||
estimated scf accuracy < 0.07412477 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.71E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
total energy = -2.32783413 Ry
|
||||
Harris-Foulkes estimate = -2.32773636 Ry
|
||||
total energy = -2.32783412 Ry
|
||||
Harris-Foulkes estimate = -2.32773635 Ry
|
||||
estimated scf accuracy < 0.00022133 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.11E-05, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -2.32784767 Ry
|
||||
Harris-Foulkes estimate = -2.32783731 Ry
|
||||
total energy = -2.32784764 Ry
|
||||
Harris-Foulkes estimate = -2.32783727 Ry
|
||||
estimated scf accuracy < 0.00002315 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.16E-06, avg # of iterations = 1.0
|
||||
27 -2.000000 2.000000 -2.000000 0.157975E-02 0.128498E-18
|
||||
28 2.000000 2.000000 2.000000 0.157975E-02 0.141541E-18
|
||||
29 -2.000000 -2.000000 2.000000 0.157975E-02 0.149586E-18
|
||||
30 -2.000000 2.000000 2.000000 0.157975E-02 0.273044E-18
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -135,14 +136,14 @@
|
|||
|
||||
-11.0138
|
||||
|
||||
! total energy = -2.32784806 Ry
|
||||
Harris-Foulkes estimate = -2.32784809 Ry
|
||||
! total energy = -2.32784807 Ry
|
||||
Harris-Foulkes estimate = -2.32784810 Ry
|
||||
estimated scf accuracy < 0.00000008 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -1.59974730 Ry
|
||||
hartree contribution = 0.78967739 Ry
|
||||
hartree contribution = 0.78967738 Ry
|
||||
xc contribution = -1.22459885 Ry
|
||||
ewald contribution = -0.29317930 Ry
|
||||
|
||||
|
|
@ -150,33 +151,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.09s CPU time, 0.10s wall time
|
||||
|
||||
init_run : 0.01s CPU
|
||||
electrons : 0.03s CPU
|
||||
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
sum_band : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
v_of_rho : 0.01s CPU ( 5 calls, 0.002 s avg)
|
||||
mix_rho : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
sum_band : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
regterg : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU ( 11 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.01s CPU ( 15 calls, 0.000 s avg)
|
||||
cft3s : 0.01s CPU ( 26 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.02s CPU 0.02s WALL ( 19 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.11s CPU 0.12s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:28 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:34
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:28
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 1.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 3
|
||||
number of k points= 3
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.5000000), wk = 0.5000000
|
||||
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000
|
||||
|
|
@ -82,9 +88,9 @@
|
|||
starting charge 1.99995, renormalised to 2.00000
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
per-process dynamical memory: 3.7 Mb
|
||||
per-process dynamical memory: 4.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -92,7 +98,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -2.22062763 Ry
|
||||
Harris-Foulkes estimate = -2.28994857 Ry
|
||||
|
|
@ -102,7 +108,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.62E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
|
||||
total energy = -2.23159334 Ry
|
||||
Harris-Foulkes estimate = -2.23201630 Ry
|
||||
|
|
@ -112,7 +118,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.00E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
|
||||
total energy = -2.23190095 Ry
|
||||
Harris-Foulkes estimate = -2.23190371 Ry
|
||||
|
|
@ -121,16 +127,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.43E-07, avg # of iterations = 1.7
|
||||
80 -2.000000 -2.000000 -2.000000 0.863379E-03 -0.564986E-19
|
||||
81 2.000000 -2.000000 -2.000000 0.863379E-03 -0.664578E-19
|
||||
82 -2.000000 2.000000 -2.000000 0.863379E-03 -0.911656E-19
|
||||
83 -2.000000 -2.000000 2.000000 0.863379E-03 -0.228600E-18
|
||||
84 2.000000 2.000000 -2.000000 0.863379E-03 -0.116862E-20
|
||||
85 2.000000 -2.000000 2.000000 0.863379E-03 -0.166496E-18
|
||||
86 -2.000000 2.000000 2.000000 0.863379E-03 -0.573764E-19
|
||||
87 2.000000 2.000000 2.000000 0.863379E-03 -0.993820E-19
|
||||
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -161,33 +159,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.17s CPU time, 0.19s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.08s CPU
|
||||
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.09s CPU 0.09s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
sum_band : 0.02s CPU ( 4 calls, 0.004 s avg)
|
||||
v_of_rho : 0.02s CPU ( 5 calls, 0.004 s avg)
|
||||
mix_rho : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.03s CPU ( 12 calls, 0.003 s avg)
|
||||
cegterg : 0.04s CPU 0.04s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.03s CPU ( 35 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 20 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 32 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.04s WALL ( 35 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.01s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.03s CPU ( 88 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 39 calls, 0.000 s avg)
|
||||
fft : 0.02s CPU 0.02s WALL ( 19 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 88 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 39 calls)
|
||||
|
||||
|
||||
PWSCF : 0.19s CPU 0.21s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:28 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:34
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:29
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 3
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 500.0000 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 1.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -83,9 +88,9 @@
|
|||
starting charge 1.99995, renormalised to 2.00000
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.03 secs
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
per-process dynamical memory: 3.6 Mb
|
||||
per-process dynamical memory: 5.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -93,7 +98,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -2.23767030 Ry
|
||||
Harris-Foulkes estimate = -2.29965017 Ry
|
||||
|
|
@ -103,17 +108,17 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.98E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -2.25008247 Ry
|
||||
Harris-Foulkes estimate = -2.25010735 Ry
|
||||
total energy = -2.25008246 Ry
|
||||
Harris-Foulkes estimate = -2.25010734 Ry
|
||||
estimated scf accuracy < 0.00020806 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.04E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
total energy = -2.25011508 Ry
|
||||
Harris-Foulkes estimate = -2.25011008 Ry
|
||||
|
|
@ -122,12 +127,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.55E-07, avg # of iterations = 1.0
|
||||
41 2.000000 2.000000 -2.000000 0.843834E-03 -0.148144E-20
|
||||
42 2.000000 -2.000000 2.000000 0.843834E-03 -0.140906E-18
|
||||
43 -2.000000 2.000000 2.000000 0.843834E-03 -0.802596E-19
|
||||
44 2.000000 2.000000 2.000000 0.843834E-03 -0.993930E-19
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -135,48 +136,55 @@
|
|||
|
||||
-10.3797
|
||||
|
||||
! total energy = -2.25011536 Ry
|
||||
Harris-Foulkes estimate = -2.25011540 Ry
|
||||
! total energy = -2.25011535 Ry
|
||||
Harris-Foulkes estimate = -2.25011539 Ry
|
||||
estimated scf accuracy < 0.00000008 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -2.22590862 Ry
|
||||
hartree contribution = 1.18720379 Ry
|
||||
xc contribution = -1.28212702 Ry
|
||||
hartree contribution = 1.18720380 Ry
|
||||
xc contribution = -1.28212703 Ry
|
||||
ewald contribution = 0.07071649 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.12s CPU time, 0.14s wall time
|
||||
|
||||
init_run : 0.01s CPU
|
||||
electrons : 0.05s CPU
|
||||
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
sum_band : 0.01s CPU ( 4 calls, 0.003 s avg)
|
||||
v_of_rho : 0.02s CPU ( 5 calls, 0.004 s avg)
|
||||
mix_rho : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
c_bands : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
regterg : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU ( 12 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 7 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 11 calls, 0.000 s avg)
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 12 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 7 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 11 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.01s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.01s CPU ( 28 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.02s CPU 0.02s WALL ( 19 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 28 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.14s CPU 0.16s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:29 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:35
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:29
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( -0.500000 0.866025 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( -0.500000 0.866025 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.577350 0.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.4330127 0.1250000), wk = 1.0000000
|
||||
k( 2) = ( 0.2500000 -0.1443376 0.1250000), wk = 1.0000000
|
||||
|
|
@ -84,9 +90,9 @@
|
|||
negative rho (up, down): 0.229E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
per-process dynamical memory: 9.9 Mb
|
||||
per-process dynamical memory: 12.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -96,7 +102,7 @@
|
|||
|
||||
negative rho (up, down): 0.668E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
|
||||
total energy = -2.22004097 Ry
|
||||
Harris-Foulkes estimate = -2.29019774 Ry
|
||||
|
|
@ -108,7 +114,7 @@
|
|||
|
||||
negative rho (up, down): 0.144E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
total cpu time spent up to now is 0.19 secs
|
||||
|
||||
total energy = -2.23103124 Ry
|
||||
Harris-Foulkes estimate = -2.23147674 Ry
|
||||
|
|
@ -120,7 +126,7 @@
|
|||
|
||||
negative rho (up, down): 0.177E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
total cpu time spent up to now is 0.24 secs
|
||||
|
||||
total energy = -2.23132371 Ry
|
||||
Harris-Foulkes estimate = -2.23132511 Ry
|
||||
|
|
@ -129,14 +135,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.71E-07, avg # of iterations = 1.0
|
||||
308 -3.000000 -1.732051 0.000000 0.311315E-03 -0.252477E-19
|
||||
309 -3.000000 1.732051 0.000000 0.311315E-03 0.292064E-20
|
||||
310 0.000000 -3.464102 0.000000 0.311315E-03 -0.268815E-19
|
||||
311 0.000000 3.464102 0.000000 0.311315E-03 0.268815E-19
|
||||
312 3.000000 -1.732051 0.000000 0.311315E-03 -0.292064E-20
|
||||
313 3.000000 1.732051 0.000000 0.311315E-03 0.252477E-19
|
||||
|
||||
total cpu time spent up to now is 0.21 secs
|
||||
total cpu time spent up to now is 0.27 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -163,33 +163,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.26s CPU time, 0.29s wall time
|
||||
|
||||
init_run : 0.04s CPU
|
||||
electrons : 0.15s CPU
|
||||
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
electrons : 0.17s CPU 0.18s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
sum_band : 0.03s CPU ( 4 calls, 0.008 s avg)
|
||||
v_of_rho : 0.04s CPU ( 5 calls, 0.009 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
|
||||
sum_band : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.04s CPU ( 8 calls, 0.005 s avg)
|
||||
cegterg : 0.05s CPU 0.05s WALL ( 8 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.04s CPU ( 22 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 12 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 20 calls, 0.000 s avg)
|
||||
h_psi : 0.05s CPU 0.05s WALL ( 22 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 12 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.01s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.04s CPU ( 56 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
fft : 0.02s CPU 0.02s WALL ( 19 calls)
|
||||
fftw : 0.05s CPU 0.05s WALL ( 56 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
|
||||
|
||||
PWSCF : 0.28s CPU 0.32s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:29 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:34
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:29
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 4
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 1732.0508 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( -0.500000 0.866025 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( -0.500000 0.866025 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.577350 0.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -86,9 +91,9 @@
|
|||
negative rho (up, down): 0.229E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
per-process dynamical memory: 7.7 Mb
|
||||
per-process dynamical memory: 9.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,10 +103,10 @@
|
|||
|
||||
negative rho (up, down): 0.660E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -2.22126083 Ry
|
||||
Harris-Foulkes estimate = -2.28994783 Ry
|
||||
total energy = -2.22126084 Ry
|
||||
Harris-Foulkes estimate = -2.28994784 Ry
|
||||
estimated scf accuracy < 0.13070894 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
|
|
@ -110,7 +115,7 @@
|
|||
|
||||
negative rho (up, down): 0.145E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
total energy = -2.23253249 Ry
|
||||
Harris-Foulkes estimate = -2.23289157 Ry
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.332E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
|
||||
total energy = -2.23294193 Ry
|
||||
Harris-Foulkes estimate = -2.23294189 Ry
|
||||
|
|
@ -131,11 +136,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.58E-07, avg # of iterations = 1.0
|
||||
155 0.000000 3.464102 0.000000 0.309464E-03 0.277891E-19
|
||||
156 3.000000 -1.732051 0.000000 0.309464E-03 -0.822693E-21
|
||||
157 3.000000 1.732051 0.000000 0.309464E-03 0.209872E-19
|
||||
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -158,33 +160,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.21s CPU time, 0.23s wall time
|
||||
|
||||
init_run : 0.03s CPU
|
||||
electrons : 0.11s CPU
|
||||
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
electrons : 0.11s CPU 0.12s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
sum_band : 0.03s CPU ( 4 calls, 0.006 s avg)
|
||||
v_of_rho : 0.04s CPU ( 5 calls, 0.008 s avg)
|
||||
mix_rho : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.02s CPU ( 4 calls, 0.004 s avg)
|
||||
regterg : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 11 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.02s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.01s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.02s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.02s CPU 0.02s WALL ( 19 calls)
|
||||
fftw : 0.02s CPU 0.02s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.20s CPU 0.22s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:29 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:35
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:29
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.500000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 -0.288675 0.816497 )
|
||||
a(2) = ( 0.000000 0.577350 0.816497 )
|
||||
a(3) = ( -0.500000 -0.288675 0.816497 )
|
||||
a(1) = ( 0.500000 -0.288675 0.816497 )
|
||||
a(2) = ( 0.000000 0.577350 0.816497 )
|
||||
a(3) = ( -0.500000 -0.288675 0.816497 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.577350 0.408248 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.3061862), wk = 0.5000000
|
||||
k( 2) = ( 0.5000000 0.2886751 0.1020621), wk = 1.5000000
|
||||
|
|
@ -83,9 +89,9 @@
|
|||
negative rho (up, down): 0.556E-05 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.03 secs
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
per-process dynamical memory: 4.7 Mb
|
||||
per-process dynamical memory: 5.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -95,7 +101,7 @@
|
|||
|
||||
negative rho (up, down): 0.137E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -2.22015314 Ry
|
||||
Harris-Foulkes estimate = -2.29009804 Ry
|
||||
|
|
@ -107,7 +113,7 @@
|
|||
|
||||
negative rho (up, down): 0.445E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
total energy = -2.23113139 Ry
|
||||
Harris-Foulkes estimate = -2.23156934 Ry
|
||||
|
|
@ -117,7 +123,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.02E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -2.23142755 Ry
|
||||
Harris-Foulkes estimate = -2.23142729 Ry
|
||||
|
|
@ -126,32 +132,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.84E-07, avg # of iterations = 1.5
|
||||
114 -1.000000 -0.577350 -3.265986 0.388977E-03 -0.240366E-19
|
||||
115 0.000000 1.154701 -3.265986 0.388977E-03 -0.435174E-19
|
||||
116 -3.000000 0.577350 -1.632993 0.659703E-03 -0.592959E-19
|
||||
117 -2.000000 2.309401 -1.632993 0.659703E-03 -0.413371E-19
|
||||
118 1.000000 -0.577350 -3.265986 0.388977E-03 -0.269987E-19
|
||||
119 -3.000000 1.732051 0.000000 0.762454E-03 0.376930E-19
|
||||
120 -1.000000 -2.886751 -1.632993 0.659703E-03 -0.332583E-19
|
||||
121 -3.000000 -1.732051 0.000000 0.762454E-03 -0.345097E-19
|
||||
122 2.000000 2.309401 -1.632993 0.659703E-03 -0.520908E-19
|
||||
123 0.000000 3.464102 0.000000 0.762454E-03 -0.220212E-19
|
||||
124 1.000000 -2.886751 -1.632993 0.659703E-03 -0.593342E-19
|
||||
125 3.000000 0.577350 -1.632993 0.659703E-03 -0.775035E-19
|
||||
126 -3.000000 -0.577350 1.632993 0.659703E-03 0.775035E-19
|
||||
127 -1.000000 2.886751 1.632993 0.659703E-03 0.593342E-19
|
||||
128 0.000000 -3.464102 0.000000 0.762454E-03 0.220212E-19
|
||||
129 -2.000000 -2.309401 1.632993 0.659703E-03 0.520908E-19
|
||||
130 3.000000 1.732051 0.000000 0.762454E-03 0.345097E-19
|
||||
131 1.000000 2.886751 1.632993 0.659703E-03 0.332583E-19
|
||||
132 3.000000 -1.732051 0.000000 0.762454E-03 -0.376930E-19
|
||||
133 -1.000000 0.577350 3.265986 0.388977E-03 0.269987E-19
|
||||
134 2.000000 -2.309401 1.632993 0.659703E-03 0.413371E-19
|
||||
135 3.000000 -0.577350 1.632993 0.659703E-03 0.592959E-19
|
||||
136 0.000000 -1.154701 3.265986 0.388977E-03 0.435174E-19
|
||||
137 1.000000 0.577350 3.265986 0.388977E-03 0.240366E-19
|
||||
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -178,33 +160,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.14s CPU time, 0.15s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.07s CPU
|
||||
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.07s CPU 0.08s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
sum_band : 0.01s CPU ( 4 calls, 0.004 s avg)
|
||||
v_of_rho : 0.02s CPU ( 5 calls, 0.005 s avg)
|
||||
mix_rho : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
v_of_rho : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
mix_rho : 0.00s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.02s CPU ( 8 calls, 0.003 s avg)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 8 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 23 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 13 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
h_psi : 0.03s CPU 0.02s WALL ( 23 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 13 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.01s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.02s CPU ( 58 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
fft : 0.01s CPU 0.01s WALL ( 19 calls)
|
||||
fftw : 0.03s CPU 0.02s WALL ( 58 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
|
||||
|
||||
PWSCF : 0.15s CPU 0.17s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:29 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:35
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:29
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 5
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 707.1068 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.500000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 -0.288675 0.816497 )
|
||||
a(2) = ( 0.000000 0.577350 0.816497 )
|
||||
a(3) = ( -0.500000 -0.288675 0.816497 )
|
||||
a(1) = ( 0.500000 -0.288675 0.816497 )
|
||||
a(2) = ( 0.000000 0.577350 0.816497 )
|
||||
a(3) = ( -0.500000 -0.288675 0.816497 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -0.577350 0.408248 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -85,9 +90,9 @@
|
|||
negative rho (up, down): 0.556E-05 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.03 secs
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
|
||||
per-process dynamical memory: 4.3 Mb
|
||||
per-process dynamical memory: 6.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -97,17 +102,17 @@
|
|||
|
||||
negative rho (up, down): 0.336E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
total energy = -2.22433807 Ry
|
||||
Harris-Foulkes estimate = -2.29126415 Ry
|
||||
total energy = -2.22433808 Ry
|
||||
Harris-Foulkes estimate = -2.29126416 Ry
|
||||
estimated scf accuracy < 0.12787713 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.39E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -2.23593185 Ry
|
||||
Harris-Foulkes estimate = -2.23619684 Ry
|
||||
|
|
@ -117,39 +122,27 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.19E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -2.23646866 Ry
|
||||
Harris-Foulkes estimate = -2.23646733 Ry
|
||||
total energy = -2.23646865 Ry
|
||||
Harris-Foulkes estimate = -2.23646732 Ry
|
||||
estimated scf accuracy < 0.00003091 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.55E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
total energy = -2.23647141 Ry
|
||||
Harris-Foulkes estimate = -2.23646980 Ry
|
||||
total energy = -2.23647142 Ry
|
||||
Harris-Foulkes estimate = -2.23646981 Ry
|
||||
estimated scf accuracy < 0.00000315 Ry
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.57E-07, avg # of iterations = 2.0
|
||||
58 -3.000000 -0.577350 1.632993 0.652955E-03 0.102484E-18
|
||||
59 -1.000000 2.886751 1.632993 0.652955E-03 0.353596E-19
|
||||
60 0.000000 -3.464102 0.000000 0.754243E-03 0.334536E-19
|
||||
61 -2.000000 -2.309401 1.632993 0.652955E-03 0.427759E-19
|
||||
62 3.000000 1.732051 0.000000 0.754243E-03 0.451044E-19
|
||||
63 1.000000 2.886751 1.632993 0.652955E-03 0.470142E-19
|
||||
64 3.000000 -1.732051 0.000000 0.754243E-03 -0.372678E-19
|
||||
65 -1.000000 0.577350 3.265986 0.385958E-03 0.815486E-20
|
||||
66 2.000000 -2.309401 1.632993 0.652955E-03 0.423413E-19
|
||||
67 3.000000 -0.577350 1.632993 0.652955E-03 0.469883E-19
|
||||
68 0.000000 -1.154701 3.265986 0.385958E-03 0.340935E-19
|
||||
69 1.000000 0.577350 3.265986 0.385958E-03 0.987263E-20
|
||||
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -157,13 +150,13 @@
|
|||
|
||||
-10.2481
|
||||
|
||||
! total energy = -2.23647190 Ry
|
||||
Harris-Foulkes estimate = -2.23647213 Ry
|
||||
! total energy = -2.23647188 Ry
|
||||
Harris-Foulkes estimate = -2.23647212 Ry
|
||||
estimated scf accuracy < 0.00000039 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -2.51661474 Ry
|
||||
one-electron contribution = -2.51661472 Ry
|
||||
hartree contribution = 1.35362859 Ry
|
||||
xc contribution = -1.29904131 Ry
|
||||
ewald contribution = 0.22555555 Ry
|
||||
|
|
@ -172,33 +165,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.13s CPU time, 0.14s wall time
|
||||
|
||||
init_run : 0.01s CPU
|
||||
electrons : 0.07s CPU
|
||||
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.06s CPU 0.07s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.01s CPU ( 5 calls, 0.003 s avg)
|
||||
sum_band : 0.01s CPU ( 5 calls, 0.003 s avg)
|
||||
v_of_rho : 0.03s CPU ( 6 calls, 0.004 s avg)
|
||||
mix_rho : 0.00s CPU ( 5 calls, 0.001 s avg)
|
||||
c_bands : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
v_of_rho : 0.02s CPU 0.03s WALL ( 6 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.01s CPU ( 5 calls, 0.003 s avg)
|
||||
regterg : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU ( 14 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 8 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 13 calls, 0.000 s avg)
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 14 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 13 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.00s CPU ( 18 calls, 0.000 s avg)
|
||||
cft3s : 0.01s CPU ( 33 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
fft : 0.01s CPU 0.01s WALL ( 23 calls)
|
||||
fftw : 0.02s CPU 0.01s WALL ( 33 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
|
||||
PWSCF : 0.12s CPU 0.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:30 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:36
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:30
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.1250000), wk = 2.0000000
|
||||
|
||||
|
|
@ -83,9 +89,9 @@
|
|||
negative rho (up, down): 0.265E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
per-process dynamical memory: 10.6 Mb
|
||||
per-process dynamical memory: 13.5 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -95,7 +101,7 @@
|
|||
|
||||
negative rho (up, down): 0.768E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -2.22024714 Ry
|
||||
Harris-Foulkes estimate = -2.29047754 Ry
|
||||
|
|
@ -107,7 +113,7 @@
|
|||
|
||||
negative rho (up, down): 0.163E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
|
||||
total energy = -2.23124687 Ry
|
||||
Harris-Foulkes estimate = -2.23169373 Ry
|
||||
|
|
@ -119,7 +125,7 @@
|
|||
|
||||
negative rho (up, down): 0.200E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
total cpu time spent up to now is 0.21 secs
|
||||
|
||||
total energy = -2.23153930 Ry
|
||||
Harris-Foulkes estimate = -2.23154049 Ry
|
||||
|
|
@ -128,16 +134,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.75E-07, avg # of iterations = 1.0
|
||||
346 -2.000000 -2.000000 -2.000000 0.215974E-03 0.000000E+00
|
||||
347 -2.000000 -2.000000 2.000000 0.215974E-03 0.000000E+00
|
||||
348 -2.000000 2.000000 -2.000000 0.215974E-03 0.000000E+00
|
||||
349 -2.000000 2.000000 2.000000 0.215974E-03 0.000000E+00
|
||||
350 2.000000 -2.000000 -2.000000 0.215974E-03 0.000000E+00
|
||||
351 2.000000 -2.000000 2.000000 0.215974E-03 0.000000E+00
|
||||
352 2.000000 2.000000 -2.000000 0.215974E-03 0.000000E+00
|
||||
353 2.000000 2.000000 2.000000 0.215974E-03 0.000000E+00
|
||||
|
||||
total cpu time spent up to now is 0.19 secs
|
||||
total cpu time spent up to now is 0.23 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -160,33 +158,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.23s CPU time, 0.26s wall time
|
||||
|
||||
init_run : 0.05s CPU
|
||||
electrons : 0.13s CPU
|
||||
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
electrons : 0.15s CPU 0.16s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
sum_band : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
v_of_rho : 0.05s CPU ( 5 calls, 0.009 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 11 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.03s CPU 0.03s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.01s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.02s CPU ( 28 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.02s CPU 0.02s WALL ( 19 calls)
|
||||
fftw : 0.02s CPU 0.02s WALL ( 28 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.25s CPU 0.27s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:30 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:35
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:30
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 6
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 2000.0000 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -88,7 +93,7 @@
|
|||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
per-process dynamical memory: 8.1 Mb
|
||||
per-process dynamical memory: 9.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,11 +103,11 @@
|
|||
|
||||
negative rho (up, down): 0.759E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -2.22130875 Ry
|
||||
Harris-Foulkes estimate = -2.29061423 Ry
|
||||
estimated scf accuracy < 0.13172556 Ry
|
||||
estimated scf accuracy < 0.13172555 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -110,9 +115,9 @@
|
|||
|
||||
negative rho (up, down): 0.162E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -2.23252737 Ry
|
||||
total energy = -2.23252738 Ry
|
||||
Harris-Foulkes estimate = -2.23291442 Ry
|
||||
estimated scf accuracy < 0.00088492 Ry
|
||||
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.323E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
total cpu time spent up to now is 0.15 secs
|
||||
|
||||
total energy = -2.23290683 Ry
|
||||
Harris-Foulkes estimate = -2.23290784 Ry
|
||||
|
|
@ -131,12 +136,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.26E-07, avg # of iterations = 1.0
|
||||
174 2.000000 -2.000000 -2.000000 0.215222E-03 0.000000E+00
|
||||
175 2.000000 -2.000000 2.000000 0.215222E-03 0.000000E+00
|
||||
176 2.000000 2.000000 -2.000000 0.215222E-03 0.000000E+00
|
||||
177 2.000000 2.000000 2.000000 0.215222E-03 0.000000E+00
|
||||
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -144,7 +145,7 @@
|
|||
|
||||
-10.3004
|
||||
|
||||
! total energy = -2.23290854 Ry
|
||||
! total energy = -2.23290855 Ry
|
||||
Harris-Foulkes estimate = -2.23290804 Ry
|
||||
estimated scf accuracy < 0.00000049 Ry
|
||||
|
||||
|
|
@ -159,33 +160,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.20s CPU time, 0.22s wall time
|
||||
|
||||
init_run : 0.03s CPU
|
||||
electrons : 0.12s CPU
|
||||
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
electrons : 0.11s CPU 0.12s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 4 calls, 0.004 s avg)
|
||||
sum_band : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
v_of_rho : 0.04s CPU ( 5 calls, 0.008 s avg)
|
||||
mix_rho : 0.01s CPU ( 4 calls, 0.003 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.02s CPU ( 4 calls, 0.004 s avg)
|
||||
regterg : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 11 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.02s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.01s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.02s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.02s CPU 0.02s WALL ( 19 calls)
|
||||
fftw : 0.02s CPU 0.02s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.19s CPU 0.21s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:30 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:36
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:30
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 -0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 0.500000 1.000000 )
|
||||
a(3) = ( -0.500000 -0.500000 1.000000 )
|
||||
a(1) = ( 0.500000 -0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 0.500000 1.000000 )
|
||||
a(3) = ( -0.500000 -0.500000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -1.000000 0.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 3
|
||||
number of k points= 3
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.5000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
|
@ -85,9 +91,9 @@
|
|||
negative rho (up, down): 0.116E-03 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
per-process dynamical memory: 7.9 Mb
|
||||
per-process dynamical memory: 9.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -97,7 +103,7 @@
|
|||
|
||||
negative rho (up, down): 0.263E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
total cpu time spent up to now is 0.15 secs
|
||||
|
||||
total energy = -2.21991157 Ry
|
||||
Harris-Foulkes estimate = -2.29003068 Ry
|
||||
|
|
@ -109,7 +115,7 @@
|
|||
|
||||
negative rho (up, down): 0.152E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
|
||||
total energy = -2.23088128 Ry
|
||||
Harris-Foulkes estimate = -2.23132712 Ry
|
||||
|
|
@ -119,7 +125,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.02E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.21 secs
|
||||
total cpu time spent up to now is 0.26 secs
|
||||
|
||||
total energy = -2.23117397 Ry
|
||||
Harris-Foulkes estimate = -2.23117483 Ry
|
||||
|
|
@ -128,16 +134,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.62E-07, avg # of iterations = 1.0
|
||||
180 -2.000000 2.000000 -2.000000 0.431854E-03 0.153452E-19
|
||||
181 -2.000000 -2.000000 -2.000000 0.431854E-03 0.400457E-20
|
||||
182 2.000000 2.000000 -2.000000 0.431854E-03 -0.193062E-19
|
||||
183 2.000000 -2.000000 -2.000000 0.431854E-03 0.223516E-19
|
||||
184 -2.000000 2.000000 2.000000 0.431854E-03 -0.693889E-20
|
||||
185 -2.000000 -2.000000 2.000000 0.431854E-03 -0.432444E-20
|
||||
186 2.000000 2.000000 2.000000 0.431854E-03 -0.427955E-20
|
||||
187 2.000000 -2.000000 2.000000 0.431854E-03 0.481696E-20
|
||||
|
||||
total cpu time spent up to now is 0.25 secs
|
||||
total cpu time spent up to now is 0.30 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -168,33 +166,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.29s CPU time, 0.31s wall time
|
||||
|
||||
init_run : 0.05s CPU
|
||||
electrons : 0.18s CPU
|
||||
init_run : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
electrons : 0.21s CPU 0.22s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.06s CPU ( 4 calls, 0.016 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.009 s avg)
|
||||
v_of_rho : 0.05s CPU ( 5 calls, 0.009 s avg)
|
||||
mix_rho : 0.01s CPU ( 4 calls, 0.003 s avg)
|
||||
c_bands : 0.09s CPU 0.09s WALL ( 4 calls)
|
||||
sum_band : 0.04s CPU 0.05s WALL ( 4 calls)
|
||||
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.02s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.06s CPU ( 12 calls, 0.005 s avg)
|
||||
cegterg : 0.09s CPU 0.09s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.07s CPU ( 33 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 18 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 30 calls, 0.000 s avg)
|
||||
h_psi : 0.11s CPU 0.10s WALL ( 33 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 0.07s CPU ( 84 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 39 calls, 0.000 s avg)
|
||||
fft : 0.04s CPU 0.04s WALL ( 19 calls)
|
||||
fftw : 0.11s CPU 0.11s WALL ( 84 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 39 calls)
|
||||
|
||||
|
||||
PWSCF : 0.32s CPU 0.34s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:31 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:36
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:31
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 7
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 1000.0000 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 0.000000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 -0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 0.500000 1.000000 )
|
||||
a(3) = ( -0.500000 -0.500000 1.000000 )
|
||||
a(1) = ( 0.500000 -0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 0.500000 1.000000 )
|
||||
a(3) = ( -0.500000 -0.500000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 -1.000000 0.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -88,7 +93,7 @@
|
|||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
per-process dynamical memory: 6.6 Mb
|
||||
per-process dynamical memory: 8.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,11 +103,11 @@
|
|||
|
||||
negative rho (up, down): 0.172E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -2.22189165 Ry
|
||||
Harris-Foulkes estimate = -2.29100276 Ry
|
||||
estimated scf accuracy < 0.13146389 Ry
|
||||
total energy = -2.22189164 Ry
|
||||
Harris-Foulkes estimate = -2.29100275 Ry
|
||||
estimated scf accuracy < 0.13146388 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -110,17 +115,17 @@
|
|||
|
||||
negative rho (up, down): 0.228E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -2.23323048 Ry
|
||||
Harris-Foulkes estimate = -2.23359753 Ry
|
||||
total energy = -2.23323049 Ry
|
||||
Harris-Foulkes estimate = -2.23359754 Ry
|
||||
estimated scf accuracy < 0.00084853 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.24E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
|
||||
total energy = -2.23368020 Ry
|
||||
Harris-Foulkes estimate = -2.23368195 Ry
|
||||
|
|
@ -129,12 +134,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.04E-06, avg # of iterations = 1.0
|
||||
91 -2.000000 2.000000 2.000000 0.430029E-03 -0.329525E-19
|
||||
92 -2.000000 -2.000000 2.000000 0.430029E-03 -0.225114E-19
|
||||
93 2.000000 2.000000 2.000000 0.430029E-03 -0.130653E-19
|
||||
94 2.000000 -2.000000 2.000000 0.430029E-03 -0.138892E-20
|
||||
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -142,14 +143,14 @@
|
|||
|
||||
-10.2166
|
||||
|
||||
! total energy = -2.23368208 Ry
|
||||
Harris-Foulkes estimate = -2.23368142 Ry
|
||||
! total energy = -2.23368207 Ry
|
||||
Harris-Foulkes estimate = -2.23368141 Ry
|
||||
estimated scf accuracy < 0.00000066 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -2.79783154 Ry
|
||||
hartree contribution = 1.50138174 Ry
|
||||
hartree contribution = 1.50138175 Ry
|
||||
xc contribution = -1.30762172 Ry
|
||||
ewald contribution = 0.37038944 Ry
|
||||
|
||||
|
|
@ -157,33 +158,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.20s CPU time, 0.21s wall time
|
||||
|
||||
init_run : 0.04s CPU
|
||||
electrons : 0.11s CPU
|
||||
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.12s CPU 0.13s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
sum_band : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
v_of_rho : 0.05s CPU ( 5 calls, 0.009 s avg)
|
||||
mix_rho : 0.01s CPU ( 4 calls, 0.002 s avg)
|
||||
c_bands : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
sum_band : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
v_of_rho : 0.05s CPU 0.05s WALL ( 5 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
regterg : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 11 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.03s CPU 0.03s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.002 s avg)
|
||||
cft3s : 0.02s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.04s CPU 0.04s WALL ( 19 calls)
|
||||
fftw : 0.03s CPU 0.03s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.21s CPU 0.22s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:31 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:37
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:31
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.500000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.500000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.1666667 0.1250000), wk = 2.0000000
|
||||
|
||||
|
|
@ -83,9 +89,9 @@
|
|||
negative rho (up, down): 0.439E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
|
||||
per-process dynamical memory: 15.8 Mb
|
||||
per-process dynamical memory: 20.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -95,7 +101,7 @@
|
|||
|
||||
negative rho (up, down): 0.128E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
total cpu time spent up to now is 0.19 secs
|
||||
|
||||
total energy = -2.22014693 Ry
|
||||
Harris-Foulkes estimate = -2.29038542 Ry
|
||||
|
|
@ -107,7 +113,7 @@
|
|||
|
||||
negative rho (up, down): 0.275E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
total cpu time spent up to now is 0.25 secs
|
||||
|
||||
total energy = -2.23113412 Ry
|
||||
Harris-Foulkes estimate = -2.23158327 Ry
|
||||
|
|
@ -119,7 +125,7 @@
|
|||
|
||||
negative rho (up, down): 0.366E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.26 secs
|
||||
total cpu time spent up to now is 0.32 secs
|
||||
|
||||
total energy = -2.23142676 Ry
|
||||
Harris-Foulkes estimate = -2.23142786 Ry
|
||||
|
|
@ -128,16 +134,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.71E-07, avg # of iterations = 1.0
|
||||
518 -2.000000 -2.000000 -2.000000 0.143979E-03 0.621811E-20
|
||||
519 -2.000000 -2.000000 2.000000 0.143979E-03 0.621811E-20
|
||||
520 -2.000000 2.000000 -2.000000 0.143979E-03 -0.230182E-20
|
||||
521 -2.000000 2.000000 2.000000 0.143979E-03 -0.230182E-20
|
||||
522 2.000000 -2.000000 -2.000000 0.143979E-03 0.621811E-20
|
||||
523 2.000000 -2.000000 2.000000 0.143979E-03 0.621811E-20
|
||||
524 2.000000 2.000000 -2.000000 0.143979E-03 -0.230182E-20
|
||||
525 2.000000 2.000000 2.000000 0.143979E-03 -0.230182E-20
|
||||
|
||||
total cpu time spent up to now is 0.30 secs
|
||||
total cpu time spent up to now is 0.37 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -160,33 +158,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.34s CPU time, 0.38s wall time
|
||||
|
||||
init_run : 0.07s CPU
|
||||
electrons : 0.21s CPU
|
||||
init_run : 0.08s CPU 0.09s WALL ( 1 calls)
|
||||
electrons : 0.24s CPU 0.26s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.03s CPU ( 4 calls, 0.009 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.014 s avg)
|
||||
mix_rho : 0.04s CPU ( 4 calls, 0.009 s avg)
|
||||
c_bands : 0.05s CPU 0.05s WALL ( 4 calls)
|
||||
sum_band : 0.06s CPU 0.06s WALL ( 4 calls)
|
||||
v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
|
||||
mix_rho : 0.04s CPU 0.05s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.03s CPU ( 4 calls, 0.009 s avg)
|
||||
cegterg : 0.05s CPU 0.05s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.03s CPU ( 11 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
cdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.05s CPU 0.05s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.03s CPU ( 28 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.04s CPU 0.05s WALL ( 19 calls)
|
||||
fftw : 0.05s CPU 0.05s WALL ( 28 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.36s CPU 0.40s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:31 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:37
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:31
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 8
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 3000.0000 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.500000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.500000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -86,9 +91,9 @@
|
|||
negative rho (up, down): 0.439E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
per-process dynamical memory: 12.0 Mb
|
||||
per-process dynamical memory: 13.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,10 +103,10 @@
|
|||
|
||||
negative rho (up, down): 0.127E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
total energy = -2.22055038 Ry
|
||||
Harris-Foulkes estimate = -2.29029623 Ry
|
||||
Harris-Foulkes estimate = -2.29029624 Ry
|
||||
estimated scf accuracy < 0.13241779 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
|
|
@ -110,9 +115,9 @@
|
|||
|
||||
negative rho (up, down): 0.275E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.16 secs
|
||||
total cpu time spent up to now is 0.19 secs
|
||||
|
||||
total energy = -2.23164598 Ry
|
||||
total energy = -2.23164599 Ry
|
||||
Harris-Foulkes estimate = -2.23206431 Ry
|
||||
estimated scf accuracy < 0.00094443 Ry
|
||||
|
||||
|
|
@ -122,7 +127,7 @@
|
|||
|
||||
negative rho (up, down): 0.468E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.21 secs
|
||||
total cpu time spent up to now is 0.24 secs
|
||||
|
||||
total energy = -2.23198009 Ry
|
||||
Harris-Foulkes estimate = -2.23198115 Ry
|
||||
|
|
@ -131,12 +136,8 @@
|
|||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.82E-07, avg # of iterations = 1.0
|
||||
260 2.000000 -2.000000 -2.000000 0.143716E-03 0.890686E-20
|
||||
261 2.000000 -2.000000 2.000000 0.143716E-03 0.890686E-20
|
||||
262 2.000000 2.000000 -2.000000 0.143716E-03 -0.101820E-20
|
||||
263 2.000000 2.000000 2.000000 0.143716E-03 -0.101820E-20
|
||||
|
||||
total cpu time spent up to now is 0.24 secs
|
||||
total cpu time spent up to now is 0.28 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -144,13 +145,13 @@
|
|||
|
||||
-10.3211
|
||||
|
||||
! total energy = -2.23198155 Ry
|
||||
! total energy = -2.23198156 Ry
|
||||
Harris-Foulkes estimate = -2.23198128 Ry
|
||||
estimated scf accuracy < 0.00000041 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -3.69715647 Ry
|
||||
one-electron contribution = -3.69715648 Ry
|
||||
hartree contribution = 1.94673804 Ry
|
||||
xc contribution = -1.31189860 Ry
|
||||
ewald contribution = 0.83033548 Ry
|
||||
|
|
@ -159,33 +160,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.28s CPU time, 0.31s wall time
|
||||
|
||||
init_run : 0.05s CPU
|
||||
electrons : 0.18s CPU
|
||||
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
electrons : 0.19s CPU 0.20s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.02s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
sum_band : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
v_of_rho : 0.07s CPU ( 5 calls, 0.014 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
c_bands : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
v_of_rho : 0.08s CPU 0.08s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.03s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
regterg : 0.04s CPU 0.04s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.03s CPU ( 11 calls, 0.003 s avg)
|
||||
g_psi : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.04s WALL ( 11 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.03s CPU ( 26 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
fft : 0.05s CPU 0.05s WALL ( 19 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PWSCF : 0.29s CPU 0.31s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:32 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:38
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:32
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.750000 0.000000 )
|
||||
a(2) = ( -0.500000 0.750000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
a(1) = ( 0.500000 0.750000 0.000000 )
|
||||
a(2) = ( -0.500000 0.750000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.666667 0.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.3333333 0.1250000), wk = 1.0000000
|
||||
k( 2) = ( 0.5000000 0.0000000 0.1250000), wk = 1.0000000
|
||||
|
|
@ -84,9 +90,9 @@
|
|||
negative rho (up, down): 0.214E-02 0.000E+00
|
||||
Starting wfc are 2 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
per-process dynamical memory: 8.7 Mb
|
||||
per-process dynamical memory: 10.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -96,7 +102,7 @@
|
|||
|
||||
negative rho (up, down): 0.623E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
total energy = -2.21991215 Ry
|
||||
Harris-Foulkes estimate = -2.28990477 Ry
|
||||
|
|
@ -108,7 +114,7 @@
|
|||
|
||||
negative rho (up, down): 0.132E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
|
||||
total energy = -2.23090525 Ry
|
||||
Harris-Foulkes estimate = -2.23134809 Ry
|
||||
|
|
@ -120,7 +126,7 @@
|
|||
|
||||
negative rho (up, down): 0.164E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
total cpu time spent up to now is 0.21 secs
|
||||
|
||||
total energy = -2.23120002 Ry
|
||||
Harris-Foulkes estimate = -2.23120171 Ry
|
||||
|
|
@ -130,7 +136,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.86E-07, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
total cpu time spent up to now is 0.24 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -157,33 +163,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.24s CPU time, 0.27s wall time
|
||||
|
||||
init_run : 0.05s CPU
|
||||
electrons : 0.14s CPU
|
||||
init_run : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
electrons : 0.15s CPU 0.17s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
sum_band : 0.03s CPU ( 4 calls, 0.007 s avg)
|
||||
v_of_rho : 0.04s CPU ( 5 calls, 0.008 s avg)
|
||||
mix_rho : 0.02s CPU ( 4 calls, 0.005 s avg)
|
||||
c_bands : 0.04s CPU 0.05s WALL ( 4 calls)
|
||||
sum_band : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
v_of_rho : 0.04s CPU 0.04s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
cegterg : 0.04s CPU ( 8 calls, 0.005 s avg)
|
||||
cegterg : 0.04s CPU 0.05s WALL ( 8 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.04s CPU ( 23 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 13 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
h_psi : 0.05s CPU 0.05s WALL ( 23 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 13 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 15 calls, 0.001 s avg)
|
||||
cft3s : 0.04s CPU ( 58 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
fft : 0.03s CPU 0.03s WALL ( 19 calls)
|
||||
fftw : 0.05s CPU 0.05s WALL ( 58 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
|
||||
|
||||
PWSCF : 0.25s CPU 0.28s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:32 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:37
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:32
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -14,7 +18,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 9
|
||||
lattice parameter (a_0) = 10.0000 a.u.
|
||||
unit-cell volume = 1500.0000 (a.u.)^3
|
||||
|
|
@ -28,14 +31,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.000000 celldm(2)= 1.500000 celldm(3)= 2.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.750000 0.000000 )
|
||||
a(2) = ( -0.500000 0.750000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
a(1) = ( 0.500000 0.750000 0.000000 )
|
||||
a(2) = ( -0.500000 0.750000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 2.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.666667 0.000000 )
|
||||
|
|
@ -44,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.pz-vbc.UPF
|
||||
MD5 check sum: 8528f6f0a1c5b15e969fb0945a427073
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 131 points, 0 beta functions with:
|
||||
|
|
@ -60,7 +65,7 @@
|
|||
1 H tau( 1) = ( 0.0000000 0.0000000 -0.0661404 )
|
||||
2 H tau( 2) = ( 0.0000000 0.0000000 0.0661404 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -88,7 +93,7 @@
|
|||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
per-process dynamical memory: 6.8 Mb
|
||||
per-process dynamical memory: 8.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,9 +103,9 @@
|
|||
|
||||
negative rho (up, down): 0.614E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -2.22521041 Ry
|
||||
total energy = -2.22521042 Ry
|
||||
Harris-Foulkes estimate = -2.29281205 Ry
|
||||
estimated scf accuracy < 0.12888784 Ry
|
||||
|
||||
|
|
@ -110,10 +115,10 @@
|
|||
|
||||
negative rho (up, down): 0.134E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -2.23665886 Ry
|
||||
Harris-Foulkes estimate = -2.23695820 Ry
|
||||
total energy = -2.23665887 Ry
|
||||
Harris-Foulkes estimate = -2.23695821 Ry
|
||||
estimated scf accuracy < 0.00071038 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
|
|
@ -122,17 +127,17 @@
|
|||
|
||||
negative rho (up, down): 0.359E-04 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
total cpu time spent up to now is 0.15 secs
|
||||
|
||||
total energy = -2.23708086 Ry
|
||||
Harris-Foulkes estimate = -2.23707856 Ry
|
||||
Harris-Foulkes estimate = -2.23707857 Ry
|
||||
estimated scf accuracy < 0.00002319 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.16E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.17 secs
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
|
||||
total energy = -2.23708310 Ry
|
||||
Harris-Foulkes estimate = -2.23708189 Ry
|
||||
|
|
@ -142,7 +147,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.93E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.19 secs
|
||||
total cpu time spent up to now is 0.20 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -150,14 +155,14 @@
|
|||
|
||||
-10.3543
|
||||
|
||||
! total energy = -2.23708326 Ry
|
||||
! total energy = -2.23708325 Ry
|
||||
Harris-Foulkes estimate = -2.23708333 Ry
|
||||
estimated scf accuracy < 0.00000013 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -3.66947641 Ry
|
||||
hartree contribution = 1.92432713 Ry
|
||||
hartree contribution = 1.92432714 Ry
|
||||
xc contribution = -1.30254554 Ry
|
||||
ewald contribution = 0.81061156 Ry
|
||||
|
||||
|
|
@ -165,33 +170,40 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.22s CPU time, 0.23s wall time
|
||||
|
||||
init_run : 0.03s CPU
|
||||
electrons : 0.14s CPU
|
||||
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
electrons : 0.13s CPU 0.15s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 5 calls, 0.004 s avg)
|
||||
sum_band : 0.03s CPU ( 5 calls, 0.006 s avg)
|
||||
v_of_rho : 0.05s CPU ( 6 calls, 0.008 s avg)
|
||||
mix_rho : 0.02s CPU ( 5 calls, 0.003 s avg)
|
||||
c_bands : 0.03s CPU 0.03s WALL ( 5 calls)
|
||||
sum_band : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
v_of_rho : 0.05s CPU 0.05s WALL ( 6 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
regterg : 0.02s CPU ( 5 calls, 0.004 s avg)
|
||||
regterg : 0.03s CPU 0.03s WALL ( 5 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 14 calls, 0.002 s avg)
|
||||
g_psi : 0.00s CPU ( 8 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 13 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.03s WALL ( 14 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 13 calls)
|
||||
|
||||
Called by h_psi:
|
||||
|
||||
General routines
|
||||
cft3 : 0.02s CPU ( 18 calls, 0.001 s avg)
|
||||
cft3s : 0.02s CPU ( 33 calls, 0.001 s avg)
|
||||
davcio : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
fft : 0.03s CPU 0.04s WALL ( 23 calls)
|
||||
fftw : 0.02s CPU 0.03s WALL ( 33 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
|
||||
PWSCF : 0.21s CPU 0.23s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:32 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:31:57
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:32
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -27,14 +31,15 @@
|
|||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 1.000000 0.500000 )
|
||||
a(3) = ( 1.000000 0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 1.000000 0.500000 )
|
||||
a(3) = ( 1.000000 0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -0.500000 -0.500000 1.500000 )
|
||||
|
|
@ -43,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
|
||||
MD5 check sum: d6da5a82553ad3154c403480a52a616c
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
|
|
@ -54,6 +60,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -67,6 +74,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 3 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -106,7 +114,7 @@
|
|||
3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 )
|
||||
|
||||
number of k points= 8 gaussian broad. (Ry)= 0.0100 ngauss = 0
|
||||
number of k points= 8 gaussian smearing, width (Ry)= 0.0100
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
|
||||
|
|
@ -145,8 +153,8 @@
|
|||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.0000000
|
||||
atom 3 spin 1
|
||||
atom 3 Tr[ns(na)]= 6.0000000
|
||||
atom 3 spin 1
|
||||
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -160,7 +168,7 @@ eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
|||
0.000 0.000 1.000 0.000 0.000
|
||||
0.000 0.000 0.000 1.000 0.000
|
||||
0.000 0.000 0.000 0.000 1.000
|
||||
atom 3 spin 2
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -174,8 +182,8 @@ eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
|||
0.000 0.000 0.200 0.000 0.000
|
||||
0.000 0.000 0.000 0.200 0.000
|
||||
0.000 0.000 0.000 0.000 0.200
|
||||
atom 4 Tr[ns(na)]= 6.0000000
|
||||
atom 4 spin 1
|
||||
atom 4 Tr[ns(na)]= 6.0000000
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -189,7 +197,7 @@ eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
|||
0.000 0.000 0.200 0.000 0.000
|
||||
0.000 0.000 0.000 0.200 0.000
|
||||
0.000 0.000 0.000 0.000 0.200
|
||||
atom 4 spin 2
|
||||
atom 4 spin 2
|
||||
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -208,9 +216,9 @@ nsum = 12.0000000
|
|||
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
||||
Starting wfc are 20 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 2.54 secs
|
||||
total cpu time spent up to now is 2.71 secs
|
||||
|
||||
per-process dynamical memory: 30.6 Mb
|
||||
per-process dynamical memory: 33.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -220,14 +228,14 @@ nsum = 12.0000000
|
|||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.4251862
|
||||
atom 3 spin 1
|
||||
atom 3 Tr[ns(na)]= 6.4251862
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.9871648 0.9871648 0.9966670 0.9966670 0.9980445
|
||||
eigenvectors
|
||||
1 0.7160232 0.0476509 -0.2262324 -0.6340093 -0.1785815
|
||||
2 0.6340093 -0.2337194 0.0755928 0.7160232 -0.1581266
|
||||
3 0.2667253 0.6323360 0.0806215 0.1191665 0.7129575
|
||||
4 -0.1191665 0.4581731 -0.7767055 0.2667253 -0.3185325
|
||||
1 0.7195565 0.0463435 -0.2258062 -0.6299964 -0.1794627
|
||||
2 0.6299964 -0.2339821 0.0768564 0.7195565 -0.1571257
|
||||
3 0.2477519 0.6894580 -0.0272163 0.1547967 0.6622416
|
||||
4 -0.1547967 0.3666320 -0.7804041 0.2477519 -0.4137721
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.988 0.001 0.001 0.000 0.002
|
||||
|
|
@ -235,13 +243,13 @@ eigenvalues: 0.9871648 0.9871648 0.9966670 0.9966670 0.9980445
|
|||
0.001 0.001 0.997 -0.002 -0.001
|
||||
0.000 0.002 -0.002 0.988 0.000
|
||||
0.002 -0.001 -0.001 0.000 0.997
|
||||
atom 3 spin 2
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.2000722 0.2000722 0.3336994 0.3336994 0.3919349
|
||||
eigenvectors
|
||||
1 -0.9116041 -0.0061719 -0.0472838 0.4047798 -0.0534557
|
||||
2 -0.4047798 -0.0581620 0.0344260 -0.9116041 -0.0237359
|
||||
3 -0.0669611 0.1300899 0.6311891 0.0254473 0.7612789
|
||||
4 0.0254473 -0.8039418 0.5146320 0.0669611 -0.2893098
|
||||
1 0.3655800 -0.0364090 0.0578462 -0.9280194 0.0214373
|
||||
2 0.9280194 0.0457744 0.0086439 0.3655800 0.0544183
|
||||
3 -0.0596652 -0.0511343 0.7294658 0.0396412 0.6783315
|
||||
4 -0.0396412 0.8127921 -0.3621124 -0.0596652 0.4506797
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.201 -0.004 -0.004 0.000 -0.008
|
||||
|
|
@ -249,14 +257,14 @@ eigenvalues: 0.2000722 0.2000722 0.3336994 0.3336994 0.3919349
|
|||
-0.004 0.020 0.353 0.007 -0.020
|
||||
0.000 -0.007 0.007 0.201 0.000
|
||||
-0.008 -0.020 -0.020 0.000 0.353
|
||||
atom 4 Tr[ns(na)]= 6.4251862
|
||||
atom 4 spin 1
|
||||
atom 4 Tr[ns(na)]= 6.4251862
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.2000722 0.2000722 0.3336994 0.3336994 0.3919349
|
||||
eigenvectors
|
||||
1 -0.7487471 0.0115117 -0.0554176 0.6589737 -0.0439059
|
||||
2 -0.6589737 -0.0573444 0.0187028 -0.7487471 -0.0386417
|
||||
3 -0.0687950 0.1944920 0.5876365 0.0199651 0.7821284
|
||||
4 0.0199651 -0.7908341 0.5638521 0.0687950 -0.2269821
|
||||
1 0.1650604 -0.0451146 0.0547936 -0.9836787 0.0096790
|
||||
2 -0.9836787 -0.0372233 -0.0204588 -0.1650604 -0.0576821
|
||||
3 -0.0517759 -0.1930850 0.7817235 0.0495037 0.5886385
|
||||
4 -0.0495037 0.7911788 -0.2283729 -0.0517759 0.5628059
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.201 -0.004 -0.004 0.000 -0.008
|
||||
|
|
@ -264,14 +272,14 @@ eigenvalues: 0.2000722 0.2000722 0.3336994 0.3336994 0.3919349
|
|||
-0.004 0.020 0.353 0.007 -0.020
|
||||
0.000 -0.007 0.007 0.201 0.000
|
||||
-0.008 -0.020 -0.020 0.000 0.353
|
||||
atom 4 spin 2
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.9871648 0.9871648 0.9966670 0.9966670 0.9980445
|
||||
eigenvectors
|
||||
1 0.7390774 0.0389373 -0.2232686 -0.6069774 -0.1843313
|
||||
2 -0.6069774 0.2353279 -0.0839433 -0.7390774 0.1513846
|
||||
3 0.2582431 0.6613050 0.0289796 0.1365779 0.6902846
|
||||
4 -0.1365779 0.4152674 -0.7803406 0.2582431 -0.3650733
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
1 -0.6875771 -0.0578384 0.2293252 0.6647516 0.1714868
|
||||
2 -0.6647516 0.2314089 -0.0656150 -0.6875771 0.1657939
|
||||
3 0.2675948 0.6289478 0.0863340 0.1172009 0.7152818
|
||||
4 -0.1172009 0.4628131 -0.7760913 0.2675948 -0.3132783
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.988 0.001 0.001 0.000 0.002
|
||||
0.001 0.997 0.001 0.002 -0.001
|
||||
|
|
@ -281,7 +289,7 @@ eigenvalues: 0.9871648 0.9871648 0.9966670 0.9966670 0.9980445
|
|||
nsum = 12.8503725
|
||||
exit write_ns
|
||||
|
||||
total cpu time spent up to now is 3.89 secs
|
||||
total cpu time spent up to now is 4.20 secs
|
||||
|
||||
total energy = -174.41116749 Ry
|
||||
Harris-Foulkes estimate = -175.24062365 Ry
|
||||
|
|
@ -294,7 +302,7 @@ nsum = 12.8503725
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.57E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.21 secs
|
||||
total cpu time spent up to now is 5.66 secs
|
||||
|
||||
total energy = -174.80132266 Ry
|
||||
Harris-Foulkes estimate = -174.82982858 Ry
|
||||
|
|
@ -307,7 +315,7 @@ nsum = 12.8503725
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.90E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.53 secs
|
||||
total cpu time spent up to now is 7.11 secs
|
||||
|
||||
total energy = -174.82215071 Ry
|
||||
Harris-Foulkes estimate = -174.81940173 Ry
|
||||
|
|
@ -320,7 +328,7 @@ nsum = 12.8503725
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.88E-05, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 7.80 secs
|
||||
total cpu time spent up to now is 8.52 secs
|
||||
|
||||
total energy = -174.82396919 Ry
|
||||
Harris-Foulkes estimate = -174.82416263 Ry
|
||||
|
|
@ -333,7 +341,7 @@ nsum = 12.8503725
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.94E-06, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 9.25 secs
|
||||
total cpu time spent up to now is 10.13 secs
|
||||
|
||||
total energy = -174.82455754 Ry
|
||||
Harris-Foulkes estimate = -174.82440517 Ry
|
||||
|
|
@ -346,7 +354,7 @@ nsum = 12.8503725
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.52E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 10.58 secs
|
||||
total cpu time spent up to now is 11.59 secs
|
||||
|
||||
total energy = -174.82463767 Ry
|
||||
Harris-Foulkes estimate = -174.82463510 Ry
|
||||
|
|
@ -359,7 +367,7 @@ nsum = 12.8503725
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.23E-07, avg # of iterations = 3.2
|
||||
|
||||
total cpu time spent up to now is 12.10 secs
|
||||
total cpu time spent up to now is 13.28 secs
|
||||
|
||||
total energy = -174.82465009 Ry
|
||||
Harris-Foulkes estimate = -174.82465934 Ry
|
||||
|
|
@ -372,7 +380,7 @@ nsum = 12.8503725
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.22E-07, avg # of iterations = 3.5
|
||||
|
||||
total cpu time spent up to now is 13.48 secs
|
||||
total cpu time spent up to now is 14.80 secs
|
||||
|
||||
total energy = -174.82465720 Ry
|
||||
Harris-Foulkes estimate = -174.82465702 Ry
|
||||
|
|
@ -384,29 +392,21 @@ nsum = 12.8503725
|
|||
iteration # 9 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.76E-09, avg # of iterations = 3.8
|
||||
92 -2.000000 -2.000000 -2.000000 0.758415E-02 -0.313870E-18
|
||||
93 2.000000 -2.000000 -2.000000 0.781405E-02 -0.438698E-18
|
||||
94 -2.000000 2.000000 -2.000000 0.781405E-02 -0.473527E-18
|
||||
95 -2.000000 -2.000000 2.000000 0.781405E-02 -0.188786E-18
|
||||
96 2.000000 2.000000 -2.000000 0.781405E-02 -0.458337E-18
|
||||
97 2.000000 -2.000000 2.000000 0.781405E-02 -0.418968E-18
|
||||
98 -2.000000 2.000000 2.000000 0.781405E-02 -0.718643E-18
|
||||
99 2.000000 2.000000 2.000000 0.758415E-02 -0.552166E-18
|
||||
|
||||
total cpu time spent up to now is 14.93 secs
|
||||
total cpu time spent up to now is 16.40 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 0.0000 U( 3) = 0.0000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.9390168
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.9856390 0.9856390 0.9995005 0.9995005 0.9999704
|
||||
atom 3 Tr[ns(na)]= 6.9389807
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.9856388 0.9856388 0.9995005 0.9995005 0.9999704
|
||||
eigenvectors
|
||||
1 -0.6407243 -0.0391554 0.1144972 0.7544225 0.0753418
|
||||
2 -0.7544225 0.1096036 -0.0208922 -0.6407243 0.0887114
|
||||
3 -0.1399087 -0.5305933 -0.2626176 -0.0272892 -0.7932109
|
||||
4 -0.0272892 0.6095829 -0.7642987 0.1399087 -0.1547159
|
||||
1 0.8656595 -0.0020243 -0.0997675 -0.4799109 -0.1017917
|
||||
2 -0.4799109 0.1163702 -0.0599382 -0.8656595 0.0564321
|
||||
3 0.1385160 0.5578892 0.2274249 0.0336527 0.7853142
|
||||
4 -0.0336527 0.5847052 -0.7754988 0.1385160 -0.1907937
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
occupations
|
||||
0.986 0.001 0.001 0.000 0.002
|
||||
|
|
@ -414,42 +414,42 @@ eigenvalues: 0.9856390 0.9856390 0.9995005 0.9995005 0.9999704
|
|||
0.001 0.000 0.999 -0.001 0.000
|
||||
0.000 0.001 -0.001 0.986 0.000
|
||||
0.002 0.000 0.000 0.000 0.999
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.3300340 0.3300340 0.4304691 0.4391151 0.4391151
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.3300324 0.3300324 0.4304628 0.4391020 0.4391020
|
||||
eigenvectors
|
||||
1 -0.8440906 -0.2443434 -0.0264451 -0.3921500 -0.2707885
|
||||
2 0.3921500 -0.1716079 0.2974115 -0.8440906 0.1258037
|
||||
1 -0.5540850 -0.2966583 0.1188955 -0.7478288 -0.1777628
|
||||
2 0.7478288 -0.0339870 0.2739072 -0.5540850 0.2399201
|
||||
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
4 0.2994823 0.0664993 -0.6888552 -0.2098566 -0.6223559
|
||||
5 -0.2098566 0.7570281 -0.3209240 -0.2994823 0.4361041
|
||||
occupations
|
||||
0.345 -0.015 -0.015 0.000 -0.030
|
||||
-0.015 0.427 0.002 -0.026 -0.002
|
||||
-0.015 0.002 0.427 0.026 -0.002
|
||||
0.000 -0.026 0.026 0.345 0.000
|
||||
-0.030 -0.002 -0.002 0.000 0.427
|
||||
atom 4 Tr[ns(na)]= 6.9389177
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.3300296 0.3300296 0.4304519 0.4390792 0.4390792
|
||||
eigenvectors
|
||||
1 -0.4003047 -0.2976921 0.1692533 -0.8402335 -0.1284388
|
||||
2 -0.8402335 -0.0235643 -0.2460268 0.4003047 -0.2695911
|
||||
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
4 0.2829048 0.1231874 -0.7110063 -0.2317945 -0.5878189
|
||||
5 0.2317945 -0.7498771 0.2682552 0.2829048 -0.4816219
|
||||
4 0.3043318 0.0487414 -0.6811410 -0.2027907 -0.6323996
|
||||
5 0.2027907 -0.7583730 0.3369752 0.3043318 -0.4213978
|
||||
occupations
|
||||
0.345 -0.015 -0.015 0.000 -0.030
|
||||
-0.015 0.426 0.002 -0.026 -0.002
|
||||
-0.015 0.002 0.426 0.026 -0.002
|
||||
0.000 -0.026 0.026 0.345 0.000
|
||||
-0.030 -0.002 -0.002 0.000 0.426
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.9856384 0.9856384 0.9995006 0.9995006 0.9999703
|
||||
atom 4 Tr[ns(na)]= 6.9389536
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.3300312 0.3300312 0.4304581 0.4390922 0.4390922
|
||||
eigenvectors
|
||||
1 0.7736560 0.0173821 -0.1083529 -0.6173639 -0.0909708
|
||||
2 -0.6173639 0.1150796 -0.0424865 -0.7736560 0.0725931
|
||||
3 0.1334518 0.6242442 0.1323780 0.0500878 0.7566222
|
||||
4 -0.0500878 0.5132645 -0.7972436 0.1334518 -0.2839791
|
||||
1 -0.5156117 -0.2980067 0.1325802 -0.7748505 -0.1654265
|
||||
2 0.7748505 -0.0189638 0.2675632 -0.5156117 0.2485994
|
||||
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
4 0.2653672 0.1771592 -0.7285681 -0.2516578 -0.5514089
|
||||
5 0.2516578 -0.7389951 0.2160732 0.2653672 -0.5229219
|
||||
occupations
|
||||
0.345 -0.015 -0.015 0.000 -0.030
|
||||
-0.015 0.426 0.002 -0.026 -0.002
|
||||
-0.015 0.002 0.426 0.026 -0.002
|
||||
0.000 -0.026 0.026 0.345 0.000
|
||||
-0.030 -0.002 -0.002 0.000 0.426
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.9856386 0.9856386 0.9995005 0.9995005 0.9999703
|
||||
eigenvectors
|
||||
1 0.8319674 0.0056889 -0.1035177 -0.5362010 -0.0978288
|
||||
2 -0.5362010 0.1162475 -0.0531970 -0.8319674 0.0630505
|
||||
3 0.1390377 0.5484160 0.2398645 0.0314209 0.7882805
|
||||
4 -0.0314209 0.5935998 -0.7717421 0.1390377 -0.1781422
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
occupations
|
||||
0.986 0.001 0.001 0.000 0.002
|
||||
|
|
@ -457,7 +457,7 @@ eigenvalues: 0.9856384 0.9856384 0.9995006 0.9995006 0.9999703
|
|||
0.001 0.000 0.999 -0.001 0.000
|
||||
0.000 0.001 -0.001 0.986 0.000
|
||||
0.002 0.000 0.000 0.000 0.999
|
||||
nsum = 13.8779346
|
||||
nsum = 13.8779343
|
||||
exit write_ns
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
|
@ -466,24 +466,24 @@ nsum = 13.8779346
|
|||
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
||||
|
||||
-8.9531 -7.7466 2.7539 5.1279 5.1279 7.5763 7.5999 7.5999
|
||||
7.7780 7.7780 8.0649 8.9386 8.9386 11.0567 11.0567 11.2577
|
||||
7.7781 7.7781 8.0650 8.9386 8.9386 11.0567 11.0567 11.2577
|
||||
11.5025 12.8933 12.8933 15.3690
|
||||
|
||||
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
||||
|
||||
-7.7707 -7.7513 3.6509 3.9130 4.7745 5.3282 5.3836 6.0705
|
||||
7.7222 8.2472 8.6477 9.6396 9.8407 10.4291 11.7001 11.8247
|
||||
-7.7707 -7.7513 3.6509 3.9130 4.7745 5.3282 5.3837 6.0705
|
||||
7.7222 8.2473 8.6477 9.6396 9.8408 10.4291 11.7001 11.8246
|
||||
12.6014 12.6283 17.2954 17.6038
|
||||
|
||||
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
||||
|
||||
-7.7619 -7.7503 2.7897 4.0522 5.1682 5.1907 6.4321 6.4448
|
||||
7.1583 8.2356 8.5573 9.3831 9.6067 10.7263 11.7104 11.8184
|
||||
7.1583 8.2356 8.5574 9.3831 9.6067 10.7263 11.7103 11.8183
|
||||
13.0243 13.0945 15.3293 16.7013
|
||||
|
||||
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
||||
|
||||
-8.4145 -8.3805 4.4377 4.8298 5.5354 5.5354 6.5044 6.5044
|
||||
-8.4145 -8.3805 4.4377 4.8298 5.5355 5.5355 6.5044 6.5044
|
||||
7.8486 7.8486 8.2986 9.9326 9.9326 10.9601 10.9723 10.9723
|
||||
12.4960 12.4960 13.9941 14.2632
|
||||
|
||||
|
|
@ -499,19 +499,19 @@ nsum = 13.8779346
|
|||
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
||||
|
||||
-7.7707 -7.7513 3.6509 3.9130 4.7745 5.3282 5.3837 6.0705
|
||||
7.7223 8.2473 8.6477 9.6396 9.8408 10.4290 11.7001 11.8246
|
||||
7.7223 8.2473 8.6477 9.6396 9.8408 10.4291 11.7001 11.8246
|
||||
12.6014 12.6283 17.2954 17.6038
|
||||
|
||||
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
||||
|
||||
-7.7619 -7.7503 2.7897 4.0522 5.1682 5.1907 6.4321 6.4448
|
||||
7.1584 8.2356 8.5574 9.3832 9.6067 10.7263 11.7103 11.8183
|
||||
7.1583 8.2356 8.5574 9.3831 9.6067 10.7263 11.7103 11.8183
|
||||
13.0243 13.0945 15.3293 16.7013
|
||||
|
||||
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
||||
|
||||
-8.4145 -8.3805 4.4377 4.8298 5.5355 5.5355 6.5044 6.5044
|
||||
7.8487 7.8487 8.2987 9.9327 9.9327 10.9600 10.9723 10.9723
|
||||
7.8486 7.8486 8.2987 9.9326 9.9326 10.9601 10.9723 10.9723
|
||||
12.4959 12.4959 13.9941 14.2632
|
||||
|
||||
the Fermi energy is 10.9768 ev
|
||||
|
|
@ -522,9 +522,9 @@ nsum = 13.8779346
|
|||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 0.56214765 Ry
|
||||
hartree contribution = 27.86075171 Ry
|
||||
xc contribution = -65.73507811 Ry
|
||||
one-electron contribution = 0.56215155 Ry
|
||||
hartree contribution = 27.86074716 Ry
|
||||
xc contribution = -65.73507747 Ry
|
||||
ewald contribution = -137.50929535 Ry
|
||||
Hubbard energy = 0.00000000 Ry
|
||||
smearing contrib. (-TS) = -0.00318382 Ry
|
||||
|
|
@ -536,39 +536,47 @@ nsum = 13.8779346
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 15.03s CPU time, 15.30s wall time
|
||||
|
||||
init_run : 2.45s CPU
|
||||
electrons : 12.40s CPU
|
||||
init_run : 2.52s CPU 2.60s WALL ( 1 calls)
|
||||
electrons : 13.52s CPU 13.69s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.30s CPU
|
||||
potinit : 0.09s CPU
|
||||
wfcinit : 0.36s CPU 0.42s WALL ( 1 calls)
|
||||
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 6.78s CPU ( 9 calls, 0.753 s avg)
|
||||
sum_band : 3.46s CPU ( 9 calls, 0.385 s avg)
|
||||
v_of_rho : 0.42s CPU ( 10 calls, 0.042 s avg)
|
||||
newd : 1.44s CPU ( 10 calls, 0.144 s avg)
|
||||
mix_rho : 0.15s CPU ( 9 calls, 0.017 s avg)
|
||||
c_bands : 7.82s CPU 7.88s WALL ( 9 calls)
|
||||
sum_band : 3.59s CPU 3.63s WALL ( 9 calls)
|
||||
v_of_rho : 0.42s CPU 0.43s WALL ( 10 calls)
|
||||
newd : 1.33s CPU 1.36s WALL ( 10 calls)
|
||||
mix_rho : 0.19s CPU 0.19s WALL ( 9 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.13s CPU ( 160 calls, 0.001 s avg)
|
||||
cegterg : 6.51s CPU ( 72 calls, 0.090 s avg)
|
||||
init_us_2 : 0.13s CPU 0.13s WALL ( 160 calls)
|
||||
cegterg : 7.55s CPU 7.58s WALL ( 72 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 5.81s CPU ( 276 calls, 0.021 s avg)
|
||||
s_psi : 0.14s CPU ( 284 calls, 0.000 s avg)
|
||||
g_psi : 0.06s CPU ( 196 calls, 0.000 s avg)
|
||||
cdiaghg : 0.28s CPU ( 268 calls, 0.001 s avg)
|
||||
h_psi : 6.89s CPU 6.92s WALL ( 276 calls)
|
||||
s_psi : 0.16s CPU 0.15s WALL ( 284 calls)
|
||||
g_psi : 0.04s CPU 0.06s WALL ( 196 calls)
|
||||
cdiaghg : 0.29s CPU 0.29s WALL ( 268 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.15s CPU ( 276 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.16s CPU 0.16s WALL ( 276 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.30s CPU ( 632 calls, 0.000 s avg)
|
||||
cft3 : 0.45s CPU ( 142 calls, 0.003 s avg)
|
||||
cft3s : 5.30s CPU ( 8670 calls, 0.001 s avg)
|
||||
interpolate : 0.20s CPU ( 38 calls, 0.005 s avg)
|
||||
davcio : 0.00s CPU ( 464 calls, 0.000 s avg)
|
||||
calbec : 0.29s CPU 0.31s WALL ( 632 calls)
|
||||
fft : 0.68s CPU 0.69s WALL ( 160 calls)
|
||||
ffts : 0.05s CPU 0.05s WALL ( 38 calls)
|
||||
fftw : 6.51s CPU 6.52s WALL ( 8632 calls)
|
||||
interpolate : 0.26s CPU 0.26s WALL ( 38 calls)
|
||||
davcio : 0.00s CPU 0.11s WALL ( 464 calls)
|
||||
|
||||
|
||||
PWSCF : 16.23s CPU 16.54s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:38:49 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:32:12
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:38:49
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -27,14 +31,15 @@
|
|||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 1.000000 0.500000 )
|
||||
a(3) = ( 1.000000 0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 1.000000 0.500000 )
|
||||
a(3) = ( 1.000000 0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -0.500000 -0.500000 1.500000 )
|
||||
|
|
@ -43,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
|
||||
MD5 check sum: d6da5a82553ad3154c403480a52a616c
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
|
|
@ -54,6 +60,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -67,6 +74,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 3 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -106,7 +114,7 @@
|
|||
3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 )
|
||||
|
||||
number of k points= 8 gaussian broad. (Ry)= 0.0100 ngauss = 0
|
||||
number of k points= 8 gaussian smearing, width (Ry)= 0.0100
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
|
||||
|
|
@ -145,8 +153,8 @@
|
|||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.0000000
|
||||
atom 3 spin 1
|
||||
atom 3 Tr[ns(na)]= 6.0000000
|
||||
atom 3 spin 1
|
||||
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -160,7 +168,7 @@ eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
|||
0.000 0.000 1.000 0.000 0.000
|
||||
0.000 0.000 0.000 1.000 0.000
|
||||
0.000 0.000 0.000 0.000 1.000
|
||||
atom 3 spin 2
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -174,8 +182,8 @@ eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
|||
0.000 0.000 0.200 0.000 0.000
|
||||
0.000 0.000 0.000 0.200 0.000
|
||||
0.000 0.000 0.000 0.000 0.200
|
||||
atom 4 Tr[ns(na)]= 6.0000000
|
||||
atom 4 spin 1
|
||||
atom 4 Tr[ns(na)]= 6.0000000
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -189,7 +197,7 @@ eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
|||
0.000 0.000 0.200 0.000 0.000
|
||||
0.000 0.000 0.000 0.200 0.000
|
||||
0.000 0.000 0.000 0.000 0.200
|
||||
atom 4 spin 2
|
||||
atom 4 spin 2
|
||||
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -208,9 +216,9 @@ nsum = 12.0000000
|
|||
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
||||
Starting wfc are 20 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 2.56 secs
|
||||
total cpu time spent up to now is 2.64 secs
|
||||
|
||||
per-process dynamical memory: 30.6 Mb
|
||||
per-process dynamical memory: 33.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -220,14 +228,14 @@ nsum = 12.0000000
|
|||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.1226789
|
||||
atom 3 spin 1
|
||||
atom 3 Tr[ns(na)]= 6.1226789
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
||||
eigenvectors
|
||||
1 0.6932696 0.0014063 -0.4232094 -0.4029284 -0.4218031
|
||||
2 0.4029284 -0.4878682 0.2427162 0.6932696 -0.2451520
|
||||
3 -0.4463907 -0.6214657 0.1323447 -0.3971919 -0.4891209
|
||||
4 -0.3971919 0.2059848 -0.6411975 0.4463907 -0.4352126
|
||||
1 0.6573617 0.0419715 -0.4419273 -0.4591836 -0.3999558
|
||||
2 0.4591836 -0.4860615 0.2066823 0.6573617 -0.2793791
|
||||
3 -0.3896791 -0.6433189 0.2163382 -0.4529638 -0.4269807
|
||||
4 0.4529638 -0.1216145 0.6179378 -0.3896791 0.4963233
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
occupations
|
||||
0.999 0.001 0.001 0.000 0.002
|
||||
|
|
@ -235,42 +243,42 @@ eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
|||
0.001 0.001 1.001 -0.002 -0.001
|
||||
0.000 0.002 -0.002 0.999 0.000
|
||||
0.002 -0.001 -0.001 0.000 1.001
|
||||
atom 3 spin 2
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.1553851 0.1553851 0.2567868 0.2765381 0.2765381
|
||||
eigenvectors
|
||||
1 0.8851562 0.0033804 0.0604369 -0.4569047 0.0638173
|
||||
2 0.4569047 0.0717382 -0.0387966 0.8851562 0.0329415
|
||||
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
4 -0.0666835 -0.1510205 0.7676275 0.0573585 0.6166070
|
||||
5 -0.0573585 0.7991881 -0.2688065 -0.0666835 0.5303817
|
||||
1 0.1186775 -0.0574749 0.0660312 -0.9890293 0.0085563
|
||||
2 -0.9890293 -0.0430631 -0.0282431 -0.1186775 -0.0713062
|
||||
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
4 -0.0849144 0.2088923 0.5762922 0.0229397 0.7851845
|
||||
5 -0.0229397 0.7860489 -0.5739305 -0.0849144 0.2121184
|
||||
occupations
|
||||
0.156 -0.004 -0.004 0.000 -0.009
|
||||
-0.004 0.269 -0.006 -0.008 0.006
|
||||
-0.004 -0.006 0.269 0.008 0.006
|
||||
0.000 -0.008 0.008 0.156 0.000
|
||||
-0.009 0.006 0.006 0.000 0.269
|
||||
atom 4 Tr[ns(na)]= 6.1226789
|
||||
atom 4 spin 1
|
||||
atom 4 Tr[ns(na)]= 6.1226789
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.1553851 0.1553851 0.2567868 0.2765381 0.2765381
|
||||
eigenvectors
|
||||
1 -0.9060694 -0.0068203 -0.0585047 0.4138859 -0.0653251
|
||||
2 -0.4138859 -0.0714932 0.0416532 -0.9060694 -0.0298400
|
||||
1 -0.5695748 0.0304932 -0.0715579 0.8172196 -0.0410647
|
||||
2 0.8172196 0.0650227 -0.0061035 0.5695748 0.0589192
|
||||
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
4 0.0702831 0.0985656 -0.7484575 -0.0528864 -0.6498919
|
||||
5 -0.0528864 0.8073374 -0.3183084 -0.0702831 0.4890290
|
||||
4 0.0688015 0.1207389 -0.7569312 -0.0548000 -0.6361923
|
||||
5 0.0548000 -0.8043202 0.2975971 0.0688015 -0.5067231
|
||||
occupations
|
||||
0.156 -0.004 -0.004 0.000 -0.009
|
||||
-0.004 0.269 -0.006 -0.008 0.006
|
||||
-0.004 -0.006 0.269 0.008 0.006
|
||||
0.000 -0.008 0.008 0.156 0.000
|
||||
-0.009 0.006 0.006 0.000 0.269
|
||||
atom 4 spin 2
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
||||
eigenvectors
|
||||
1 0.6107624 0.0879611 -0.4595646 -0.5195607 -0.3716036
|
||||
2 0.5195607 -0.4798752 0.1637611 0.6107624 -0.3161141
|
||||
3 -0.4510422 -0.6189941 0.1247763 -0.3919017 -0.4942178
|
||||
4 -0.3919017 0.2132971 -0.6427132 0.4510422 -0.4294160
|
||||
1 0.6629963 0.0359506 -0.4393346 -0.4510099 -0.4033840
|
||||
2 0.4510099 -0.4865438 0.2121378 0.6629963 -0.2744060
|
||||
3 -0.4055872 -0.6385719 0.1941603 -0.4387767 -0.4444116
|
||||
4 0.4387767 -0.1444827 0.6252608 -0.4055872 0.4807782
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
occupations
|
||||
0.999 0.001 0.001 0.000 0.002
|
||||
|
|
@ -284,14 +292,14 @@ nsum = 12.2453578
|
|||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.8658921
|
||||
atom 3 spin 1
|
||||
atom 3 Tr[ns(na)]= 6.8658921
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
||||
eigenvectors
|
||||
1 0.7212479 -0.0347864 -0.4040394 -0.3503933 -0.4388258
|
||||
2 0.3503933 -0.4866284 0.2734401 0.7212479 -0.2131883
|
||||
3 0.5214195 0.5625629 0.0087689 0.2918008 0.5713318
|
||||
4 0.2918008 -0.3349213 0.6546544 -0.5214195 0.3197331
|
||||
1 0.5983492 0.0992450 -0.4632961 -0.5338091 -0.3640511
|
||||
2 0.5338091 -0.4776691 0.1528859 0.5983492 -0.3247832
|
||||
3 -0.3780899 -0.6461909 0.2319087 -0.4626814 -0.4142821
|
||||
4 0.4626814 -0.1052933 0.6122644 -0.3780899 0.5069710
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
occupations
|
||||
0.999 0.001 0.001 0.000 0.002
|
||||
|
|
@ -299,13 +307,13 @@ eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
|||
0.001 0.001 1.001 -0.002 -0.001
|
||||
0.000 0.002 -0.002 0.999 0.000
|
||||
0.002 -0.001 -0.001 0.000 1.001
|
||||
atom 3 spin 2
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.1553851 0.1553851 0.2765381 0.2765381 1.0000000
|
||||
eigenvectors
|
||||
1 -0.9216311 -0.0096240 -0.0568231 0.3779676 -0.0664470
|
||||
2 -0.3779676 -0.0711700 0.0439196 -0.9216311 -0.0272504
|
||||
3 -0.0437737 -0.4085638 0.8133290 0.0762925 0.4047652
|
||||
4 0.0762925 -0.7032670 -0.0021931 0.0437737 -0.7054601
|
||||
1 0.0377134 -0.0607919 0.0635109 -0.9954100 0.0027190
|
||||
2 -0.9954100 -0.0382379 -0.0335284 -0.0377134 -0.0717663
|
||||
3 0.0857432 -0.2393406 -0.5535077 -0.0196160 -0.7928484
|
||||
4 0.0196160 -0.7773191 0.5959346 0.0857432 -0.1813845
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.156 -0.004 -0.004 0.000 -0.009
|
||||
|
|
@ -313,14 +321,14 @@ eigenvalues: 0.1553851 0.1553851 0.2765381 0.2765381 1.0000000
|
|||
-0.004 0.241 0.517 0.008 -0.241
|
||||
0.000 -0.008 0.008 0.156 0.000
|
||||
-0.009 -0.241 -0.241 0.000 0.517
|
||||
atom 4 Tr[ns(na)]= 6.8658921
|
||||
atom 4 spin 1
|
||||
atom 4 Tr[ns(na)]= 6.8658921
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.1553851 0.1553851 0.2765381 0.2765381 1.0000000
|
||||
eigenvectors
|
||||
1 0.8393476 -0.0032364 0.0637510 -0.5364317 0.0605146
|
||||
2 0.5364317 0.0717448 -0.0330696 0.8393476 0.0386752
|
||||
3 0.0333031 0.4979539 -0.8058998 -0.0814100 -0.3079459
|
||||
4 0.0814100 -0.6430792 -0.1097011 0.0333031 -0.7527803
|
||||
1 0.5973528 -0.0282381 0.0713056 -0.7971404 0.0430675
|
||||
2 -0.7971404 -0.0660333 0.0085617 -0.5973528 -0.0574716
|
||||
3 0.0808897 -0.0973285 -0.6506405 -0.0345477 -0.7479689
|
||||
4 0.0345477 -0.8074875 0.4880327 0.0808897 -0.3194548
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.156 -0.004 -0.004 0.000 -0.009
|
||||
|
|
@ -328,13 +336,13 @@ eigenvalues: 0.1553851 0.1553851 0.2765381 0.2765381 1.0000000
|
|||
-0.004 0.241 0.517 0.008 -0.241
|
||||
0.000 -0.008 0.008 0.156 0.000
|
||||
-0.009 -0.241 -0.241 0.000 0.517
|
||||
atom 4 spin 2
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
||||
eigenvectors
|
||||
1 0.6435677 0.0562536 -0.4478168 -0.4783248 -0.3915632
|
||||
2 0.4783248 -0.4846162 0.1935911 0.6435677 -0.2910252
|
||||
3 -0.4331509 -0.6278748 0.1532610 -0.4115900 -0.4746138
|
||||
4 0.4115900 -0.1855331 0.6365221 -0.4331509 0.4509890
|
||||
1 -0.5162372 -0.1662536 0.4803456 0.6135740 0.3140920
|
||||
2 -0.6135740 0.4586688 -0.0853546 -0.5162372 0.3733142
|
||||
3 -0.4110381 -0.6367167 0.1863324 -0.4336746 -0.4503843
|
||||
4 0.4336746 -0.1524505 0.6276381 -0.4110381 0.4751876
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
occupations
|
||||
0.999 0.001 0.001 0.000 0.002
|
||||
|
|
@ -345,7 +353,7 @@ eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
|||
nsum = 13.7317842
|
||||
exit write_ns
|
||||
|
||||
total cpu time spent up to now is 3.94 secs
|
||||
total cpu time spent up to now is 4.14 secs
|
||||
|
||||
total energy = -173.97410127 Ry
|
||||
Harris-Foulkes estimate = -174.94035763 Ry
|
||||
|
|
@ -358,7 +366,7 @@ nsum = 13.7317842
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.30E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.26 secs
|
||||
total cpu time spent up to now is 5.59 secs
|
||||
|
||||
total energy = -174.45336982 Ry
|
||||
Harris-Foulkes estimate = -174.46234756 Ry
|
||||
|
|
@ -371,7 +379,7 @@ nsum = 13.7317842
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.28E-04, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 6.52 secs
|
||||
total cpu time spent up to now is 6.95 secs
|
||||
|
||||
total energy = -174.51122921 Ry
|
||||
Harris-Foulkes estimate = -174.47289444 Ry
|
||||
|
|
@ -384,7 +392,7 @@ nsum = 13.7317842
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.83E-04, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 7.78 secs
|
||||
total cpu time spent up to now is 8.32 secs
|
||||
|
||||
total energy = -174.53386789 Ry
|
||||
Harris-Foulkes estimate = -174.52520132 Ry
|
||||
|
|
@ -397,7 +405,7 @@ nsum = 13.7317842
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.96E-05, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 9.09 secs
|
||||
total cpu time spent up to now is 9.75 secs
|
||||
|
||||
total energy = -174.53663640 Ry
|
||||
Harris-Foulkes estimate = -174.53571104 Ry
|
||||
|
|
@ -410,7 +418,7 @@ nsum = 13.7317842
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.87E-06, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 10.37 secs
|
||||
total cpu time spent up to now is 11.16 secs
|
||||
|
||||
total energy = -174.53723792 Ry
|
||||
Harris-Foulkes estimate = -174.53688482 Ry
|
||||
|
|
@ -423,7 +431,7 @@ nsum = 13.7317842
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.05E-06, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 11.67 secs
|
||||
total cpu time spent up to now is 12.59 secs
|
||||
|
||||
total energy = -174.53737226 Ry
|
||||
Harris-Foulkes estimate = -174.53737575 Ry
|
||||
|
|
@ -436,7 +444,7 @@ nsum = 13.7317842
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.58E-07, avg # of iterations = 3.2
|
||||
|
||||
total cpu time spent up to now is 13.18 secs
|
||||
total cpu time spent up to now is 14.24 secs
|
||||
|
||||
total energy = -174.53740980 Ry
|
||||
Harris-Foulkes estimate = -174.53739184 Ry
|
||||
|
|
@ -449,7 +457,7 @@ nsum = 13.7317842
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.34E-08, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 14.43 secs
|
||||
total cpu time spent up to now is 15.61 secs
|
||||
|
||||
total energy = -174.53741463 Ry
|
||||
Harris-Foulkes estimate = -174.53741301 Ry
|
||||
|
|
@ -461,29 +469,21 @@ nsum = 13.7317842
|
|||
iteration # 10 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.01E-09, avg # of iterations = 3.5
|
||||
92 -2.000000 -2.000000 -2.000000 0.745442E-02 -0.953968E-18
|
||||
93 2.000000 -2.000000 -2.000000 0.790123E-02 -0.148000E-18
|
||||
94 -2.000000 2.000000 -2.000000 0.790123E-02 -0.256053E-18
|
||||
95 -2.000000 -2.000000 2.000000 0.790123E-02 -0.503616E-18
|
||||
96 2.000000 2.000000 -2.000000 0.790123E-02 -0.485063E-18
|
||||
97 2.000000 -2.000000 2.000000 0.790123E-02 -0.629724E-18
|
||||
98 -2.000000 2.000000 2.000000 0.790123E-02 -0.485824E-18
|
||||
99 2.000000 2.000000 2.000000 0.745442E-02 -0.177240E-18
|
||||
|
||||
total cpu time spent up to now is 15.90 secs
|
||||
total cpu time spent up to now is 17.21 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.7659840
|
||||
atom 3 spin 1
|
||||
atom 3 Tr[ns(na)]= 6.7659840
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.9940242 0.9940242 1.0012173 1.0012173 1.0019610
|
||||
eigenvectors
|
||||
1 0.6939946 0.0565376 -0.2353256 -0.6540884 -0.1787880
|
||||
2 0.6540884 -0.2390886 0.0705813 0.6939946 -0.1685073
|
||||
3 0.2665516 0.6577574 0.0320182 0.1396067 0.6897755
|
||||
4 -0.1396067 0.4167278 -0.7779985 0.2665516 -0.3612707
|
||||
1 -0.6800176 -0.0615773 0.2367646 0.6686077 0.1751872
|
||||
2 -0.6686077 0.2378405 -0.0655927 -0.6800176 0.1722478
|
||||
3 0.2714596 0.6421425 0.0603339 0.1298055 0.7024764
|
||||
4 -0.1298055 0.4404087 -0.7763161 0.2714596 -0.3359073
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.995 0.001 0.001 0.000 0.002
|
||||
|
|
@ -491,13 +491,13 @@ eigenvalues: 0.9940242 0.9940242 1.0012173 1.0012173 1.0019610
|
|||
0.001 0.000 1.001 -0.001 0.000
|
||||
0.000 0.001 -0.001 0.995 0.000
|
||||
0.002 0.000 0.000 0.000 1.001
|
||||
atom 3 spin 2
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.1021989 0.1021989 0.2925641 0.2925641 0.9840138
|
||||
eigenvectors
|
||||
1 0.0531145 0.3377007 -0.8093793 -0.0745762 -0.4716786
|
||||
2 0.0745762 -0.7396191 0.0773521 0.0531145 -0.6622669
|
||||
3 0.8484213 -0.0020484 0.0657408 -0.5213429 0.0636924
|
||||
4 0.5213429 0.0747283 -0.0355902 0.8484213 0.0391381
|
||||
1 0.0637891 0.2218776 -0.7883503 -0.0656789 -0.5664727
|
||||
2 0.0656789 -0.7822075 0.1989521 0.0637891 -0.5832553
|
||||
3 -0.4581317 0.0402862 -0.0746789 0.8841564 -0.0343927
|
||||
4 0.8841564 0.0629725 0.0034026 0.4581317 0.0663751
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.291 0.007 0.007 0.000 0.014
|
||||
|
|
@ -505,14 +505,14 @@ eigenvalues: 0.1021989 0.1021989 0.2925641 0.2925641 0.9840138
|
|||
0.007 0.293 0.397 -0.012 -0.293
|
||||
0.000 0.012 -0.012 0.291 0.000
|
||||
0.014 -0.293 -0.293 0.000 0.397
|
||||
atom 4 Tr[ns(na)]= 6.7659840
|
||||
atom 4 spin 1
|
||||
atom 4 Tr[ns(na)]= 6.7659840
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.1021989 0.1021989 0.2925641 0.2925641 0.9840138
|
||||
eigenvectors
|
||||
1 0.0698849 0.1446081 -0.7652146 -0.0591512 -0.6206065
|
||||
2 0.0591512 -0.8001042 0.2748178 0.0698849 -0.5252864
|
||||
3 -0.7416037 0.0153690 -0.0710424 0.6645609 -0.0556734
|
||||
4 -0.6645609 -0.0731594 0.0232697 -0.7416037 -0.0498897
|
||||
1 0.0777680 0.0263132 -0.7169245 -0.0483208 -0.6906114
|
||||
2 0.0483208 -0.8126412 0.3835327 0.0777680 -0.4291085
|
||||
3 -0.2981610 0.0505790 -0.0729624 0.9501143 -0.0223834
|
||||
4 0.9501143 0.0550480 0.0162787 0.2981610 0.0713266
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.291 0.007 0.007 0.000 0.014
|
||||
|
|
@ -520,14 +520,14 @@ eigenvalues: 0.1021989 0.1021989 0.2925641 0.2925641 0.9840138
|
|||
0.007 0.293 0.397 -0.012 -0.293
|
||||
0.000 0.012 -0.012 0.291 0.000
|
||||
0.014 -0.293 -0.293 0.000 0.397
|
||||
atom 4 spin 2
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.9940242 0.9940242 1.0012173 1.0012173 1.0019610
|
||||
eigenvectors
|
||||
1 0.6892077 0.0582791 -0.2358339 -0.6591305 -0.1775548
|
||||
2 0.6591305 -0.2386701 0.0688638 0.6892077 -0.1698062
|
||||
3 0.2641023 0.6648522 0.0185850 0.1441866 0.6834372
|
||||
4 0.1441866 -0.4053127 0.7784352 -0.2641023 0.3731225
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
1 0.7858761 0.0193018 -0.2217605 -0.5402397 -0.2024587
|
||||
2 0.5402397 -0.2449230 0.1057456 0.7858761 -0.1391774
|
||||
3 0.2412360 0.7151837 -0.0909192 0.1798471 0.6242645
|
||||
4 -0.1798471 0.3079271 -0.7733308 0.2412360 -0.4654037
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.995 0.001 0.001 0.000 0.002
|
||||
0.001 1.001 0.000 0.001 0.000
|
||||
|
|
@ -613,39 +613,47 @@ nsum = 13.5319680
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 15.99s CPU time, 16.23s wall time
|
||||
|
||||
init_run : 2.48s CPU
|
||||
electrons : 13.34s CPU
|
||||
init_run : 2.51s CPU 2.54s WALL ( 1 calls)
|
||||
electrons : 14.39s CPU 14.58s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.30s CPU
|
||||
potinit : 0.09s CPU
|
||||
wfcinit : 0.35s CPU 0.35s WALL ( 1 calls)
|
||||
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 7.08s CPU ( 10 calls, 0.708 s avg)
|
||||
sum_band : 3.87s CPU ( 10 calls, 0.387 s avg)
|
||||
v_of_rho : 0.46s CPU ( 11 calls, 0.042 s avg)
|
||||
newd : 1.59s CPU ( 11 calls, 0.145 s avg)
|
||||
mix_rho : 0.17s CPU ( 10 calls, 0.017 s avg)
|
||||
c_bands : 8.08s CPU 8.13s WALL ( 10 calls)
|
||||
sum_band : 3.96s CPU 4.01s WALL ( 10 calls)
|
||||
v_of_rho : 0.47s CPU 0.47s WALL ( 11 calls)
|
||||
newd : 1.46s CPU 1.50s WALL ( 11 calls)
|
||||
mix_rho : 0.21s CPU 0.21s WALL ( 10 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.14s CPU ( 176 calls, 0.001 s avg)
|
||||
cegterg : 6.77s CPU ( 80 calls, 0.085 s avg)
|
||||
init_us_2 : 0.13s CPU 0.14s WALL ( 176 calls)
|
||||
cegterg : 7.77s CPU 7.79s WALL ( 80 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 6.09s CPU ( 274 calls, 0.022 s avg)
|
||||
s_psi : 0.14s CPU ( 282 calls, 0.000 s avg)
|
||||
g_psi : 0.07s CPU ( 186 calls, 0.000 s avg)
|
||||
cdiaghg : 0.25s CPU ( 266 calls, 0.001 s avg)
|
||||
h_psi : 7.12s CPU 7.14s WALL ( 274 calls)
|
||||
s_psi : 0.15s CPU 0.15s WALL ( 282 calls)
|
||||
g_psi : 0.06s CPU 0.06s WALL ( 186 calls)
|
||||
cdiaghg : 0.26s CPU 0.26s WALL ( 266 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.16s CPU ( 274 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.16s CPU 0.17s WALL ( 274 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.33s CPU ( 636 calls, 0.001 s avg)
|
||||
cft3 : 0.50s CPU ( 157 calls, 0.003 s avg)
|
||||
cft3s : 5.63s CPU ( 9122 calls, 0.001 s avg)
|
||||
interpolate : 0.23s CPU ( 42 calls, 0.005 s avg)
|
||||
davcio : 0.00s CPU ( 512 calls, 0.000 s avg)
|
||||
calbec : 0.32s CPU 0.32s WALL ( 636 calls)
|
||||
fft : 0.76s CPU 0.76s WALL ( 177 calls)
|
||||
ffts : 0.06s CPU 0.06s WALL ( 42 calls)
|
||||
fftw : 6.83s CPU 6.84s WALL ( 9080 calls)
|
||||
interpolate : 0.29s CPU 0.29s WALL ( 42 calls)
|
||||
davcio : 0.00s CPU 0.06s WALL ( 512 calls)
|
||||
|
||||
|
||||
PWSCF : 17.09s CPU 17.35s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:39: 6 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
336
tests/lda+U.ref
336
tests/lda+U.ref
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:31:35
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:39: 6
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -27,14 +31,15 @@
|
|||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 1.000000 0.500000 )
|
||||
a(3) = ( 1.000000 0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 1.000000 0.500000 )
|
||||
a(3) = ( 1.000000 0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -0.500000 -0.500000 1.500000 )
|
||||
|
|
@ -43,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
|
||||
MD5 check sum: d6da5a82553ad3154c403480a52a616c
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
|
|
@ -54,6 +60,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -67,6 +74,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 3 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -106,7 +114,7 @@
|
|||
3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 )
|
||||
|
||||
number of k points= 8 gaussian broad. (Ry)= 0.0100 ngauss = 0
|
||||
number of k points= 8 gaussian smearing, width (Ry)= 0.0100
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
|
||||
|
|
@ -145,8 +153,8 @@
|
|||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.0000000
|
||||
atom 3 spin 1
|
||||
atom 3 Tr[ns(na)]= 6.0000000
|
||||
atom 3 spin 1
|
||||
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -160,7 +168,7 @@ eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
|||
0.000 0.000 1.000 0.000 0.000
|
||||
0.000 0.000 0.000 1.000 0.000
|
||||
0.000 0.000 0.000 0.000 1.000
|
||||
atom 3 spin 2
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -174,8 +182,8 @@ eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
|||
0.000 0.000 0.200 0.000 0.000
|
||||
0.000 0.000 0.000 0.200 0.000
|
||||
0.000 0.000 0.000 0.000 0.200
|
||||
atom 4 Tr[ns(na)]= 6.0000000
|
||||
atom 4 spin 1
|
||||
atom 4 Tr[ns(na)]= 6.0000000
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -189,7 +197,7 @@ eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
|||
0.000 0.000 0.200 0.000 0.000
|
||||
0.000 0.000 0.000 0.200 0.000
|
||||
0.000 0.000 0.000 0.000 0.200
|
||||
atom 4 spin 2
|
||||
atom 4 spin 2
|
||||
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -208,9 +216,9 @@ nsum = 12.0000000
|
|||
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
||||
Starting wfc are 20 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 2.53 secs
|
||||
total cpu time spent up to now is 2.72 secs
|
||||
|
||||
per-process dynamical memory: 30.6 Mb
|
||||
per-process dynamical memory: 33.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -220,14 +228,14 @@ nsum = 12.0000000
|
|||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.1226789
|
||||
atom 3 spin 1
|
||||
atom 3 Tr[ns(na)]= 6.1226789
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
||||
eigenvectors
|
||||
1 0.6932696 0.0014063 -0.4232094 -0.4029284 -0.4218031
|
||||
2 0.4029284 -0.4878682 0.2427162 0.6932696 -0.2451520
|
||||
3 -0.4463907 -0.6214657 0.1323447 -0.3971919 -0.4891209
|
||||
4 -0.3971919 0.2059848 -0.6411975 0.4463907 -0.4352126
|
||||
1 0.6573617 0.0419715 -0.4419273 -0.4591836 -0.3999558
|
||||
2 0.4591836 -0.4860615 0.2066823 0.6573617 -0.2793791
|
||||
3 -0.3896791 -0.6433189 0.2163382 -0.4529638 -0.4269807
|
||||
4 0.4529638 -0.1216145 0.6179378 -0.3896791 0.4963233
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
occupations
|
||||
0.999 0.001 0.001 0.000 0.002
|
||||
|
|
@ -235,42 +243,42 @@ eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
|||
0.001 0.001 1.001 -0.002 -0.001
|
||||
0.000 0.002 -0.002 0.999 0.000
|
||||
0.002 -0.001 -0.001 0.000 1.001
|
||||
atom 3 spin 2
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.1553851 0.1553851 0.2567868 0.2765381 0.2765381
|
||||
eigenvectors
|
||||
1 0.8851562 0.0033804 0.0604369 -0.4569047 0.0638173
|
||||
2 0.4569047 0.0717382 -0.0387966 0.8851562 0.0329415
|
||||
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
4 -0.0666835 -0.1510205 0.7676275 0.0573585 0.6166070
|
||||
5 -0.0573585 0.7991881 -0.2688065 -0.0666835 0.5303817
|
||||
1 0.1186775 -0.0574749 0.0660312 -0.9890293 0.0085563
|
||||
2 -0.9890293 -0.0430631 -0.0282431 -0.1186775 -0.0713062
|
||||
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
4 -0.0849144 0.2088923 0.5762922 0.0229397 0.7851845
|
||||
5 -0.0229397 0.7860489 -0.5739305 -0.0849144 0.2121184
|
||||
occupations
|
||||
0.156 -0.004 -0.004 0.000 -0.009
|
||||
-0.004 0.269 -0.006 -0.008 0.006
|
||||
-0.004 -0.006 0.269 0.008 0.006
|
||||
0.000 -0.008 0.008 0.156 0.000
|
||||
-0.009 0.006 0.006 0.000 0.269
|
||||
atom 4 Tr[ns(na)]= 6.1226789
|
||||
atom 4 spin 1
|
||||
atom 4 Tr[ns(na)]= 6.1226789
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.1553851 0.1553851 0.2567868 0.2765381 0.2765381
|
||||
eigenvectors
|
||||
1 -0.9060694 -0.0068203 -0.0585047 0.4138859 -0.0653251
|
||||
2 -0.4138859 -0.0714932 0.0416532 -0.9060694 -0.0298400
|
||||
1 -0.5695748 0.0304932 -0.0715579 0.8172196 -0.0410647
|
||||
2 0.8172196 0.0650227 -0.0061035 0.5695748 0.0589192
|
||||
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
4 0.0702831 0.0985656 -0.7484575 -0.0528864 -0.6498919
|
||||
5 -0.0528864 0.8073374 -0.3183084 -0.0702831 0.4890290
|
||||
4 0.0688015 0.1207389 -0.7569312 -0.0548000 -0.6361923
|
||||
5 0.0548000 -0.8043202 0.2975971 0.0688015 -0.5067231
|
||||
occupations
|
||||
0.156 -0.004 -0.004 0.000 -0.009
|
||||
-0.004 0.269 -0.006 -0.008 0.006
|
||||
-0.004 -0.006 0.269 0.008 0.006
|
||||
0.000 -0.008 0.008 0.156 0.000
|
||||
-0.009 0.006 0.006 0.000 0.269
|
||||
atom 4 spin 2
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
||||
eigenvectors
|
||||
1 0.6107624 0.0879611 -0.4595646 -0.5195607 -0.3716036
|
||||
2 0.5195607 -0.4798752 0.1637611 0.6107624 -0.3161141
|
||||
3 -0.4510422 -0.6189941 0.1247763 -0.3919017 -0.4942178
|
||||
4 -0.3919017 0.2132971 -0.6427132 0.4510422 -0.4294160
|
||||
1 0.6629963 0.0359506 -0.4393346 -0.4510099 -0.4033840
|
||||
2 0.4510099 -0.4865438 0.2121378 0.6629963 -0.2744060
|
||||
3 -0.4055872 -0.6385719 0.1941603 -0.4387767 -0.4444116
|
||||
4 0.4387767 -0.1444827 0.6252608 -0.4055872 0.4807782
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
occupations
|
||||
0.999 0.001 0.001 0.000 0.002
|
||||
|
|
@ -281,7 +289,7 @@ eigenvalues: 0.9969552 0.9969552 1.0025536 1.0025536 1.0030281
|
|||
nsum = 12.2453578
|
||||
exit write_ns
|
||||
|
||||
total cpu time spent up to now is 3.89 secs
|
||||
total cpu time spent up to now is 4.22 secs
|
||||
|
||||
total energy = -173.87146422 Ry
|
||||
Harris-Foulkes estimate = -174.94035763 Ry
|
||||
|
|
@ -294,7 +302,7 @@ nsum = 12.2453578
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.58E-03, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 5.22 secs
|
||||
total cpu time spent up to now is 5.68 secs
|
||||
|
||||
total energy = -174.40473744 Ry
|
||||
Harris-Foulkes estimate = -174.41164209 Ry
|
||||
|
|
@ -307,7 +315,7 @@ nsum = 12.2453578
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.35E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 6.50 secs
|
||||
total cpu time spent up to now is 7.09 secs
|
||||
|
||||
total energy = -174.44733058 Ry
|
||||
Harris-Foulkes estimate = -174.42204284 Ry
|
||||
|
|
@ -320,7 +328,7 @@ nsum = 12.2453578
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.64E-04, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 7.76 secs
|
||||
total cpu time spent up to now is 8.48 secs
|
||||
|
||||
total energy = -174.45275292 Ry
|
||||
Harris-Foulkes estimate = -174.45200666 Ry
|
||||
|
|
@ -333,7 +341,7 @@ nsum = 12.2453578
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.51E-05, avg # of iterations = 2.2
|
||||
|
||||
total cpu time spent up to now is 9.10 secs
|
||||
total cpu time spent up to now is 9.96 secs
|
||||
|
||||
total energy = -174.45424804 Ry
|
||||
Harris-Foulkes estimate = -174.45343861 Ry
|
||||
|
|
@ -346,7 +354,7 @@ nsum = 12.2453578
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.03E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 10.34 secs
|
||||
total cpu time spent up to now is 11.32 secs
|
||||
|
||||
total energy = -174.44861198 Ry
|
||||
Harris-Foulkes estimate = -174.45466713 Ry
|
||||
|
|
@ -359,7 +367,7 @@ nsum = 12.2453578
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.03E-06, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 11.58 secs
|
||||
total cpu time spent up to now is 12.69 secs
|
||||
|
||||
total energy = -174.45108353 Ry
|
||||
Harris-Foulkes estimate = -174.45358872 Ry
|
||||
|
|
@ -372,7 +380,7 @@ nsum = 12.2453578
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.87E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 12.82 secs
|
||||
total cpu time spent up to now is 14.05 secs
|
||||
|
||||
total energy = -174.45110896 Ry
|
||||
Harris-Foulkes estimate = -174.45363299 Ry
|
||||
|
|
@ -385,7 +393,7 @@ nsum = 12.2453578
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.10E-06, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 14.07 secs
|
||||
total cpu time spent up to now is 15.42 secs
|
||||
|
||||
total energy = -174.45319427 Ry
|
||||
Harris-Foulkes estimate = -174.45398204 Ry
|
||||
|
|
@ -398,11 +406,11 @@ nsum = 12.2453578
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.10E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 15.31 secs
|
||||
total cpu time spent up to now is 16.78 secs
|
||||
|
||||
total energy = -174.45332401 Ry
|
||||
total energy = -174.45332569 Ry
|
||||
Harris-Foulkes estimate = -174.45347729 Ry
|
||||
estimated scf accuracy < 0.00052580 Ry
|
||||
estimated scf accuracy < 0.00052581 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 7.32 Bohr mag/cell
|
||||
|
|
@ -411,80 +419,72 @@ nsum = 12.2453578
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.88E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 16.54 secs
|
||||
total cpu time spent up to now is 18.15 secs
|
||||
|
||||
total energy = -174.45338119 Ry
|
||||
Harris-Foulkes estimate = -174.45339228 Ry
|
||||
estimated scf accuracy < 0.00009004 Ry
|
||||
total energy = -174.45337709 Ry
|
||||
Harris-Foulkes estimate = -174.45339282 Ry
|
||||
estimated scf accuracy < 0.00009506 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 7.31 Bohr mag/cell
|
||||
|
||||
iteration # 12 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.22E-07, avg # of iterations = 1.0
|
||||
ethr = 3.40E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 17.79 secs
|
||||
total cpu time spent up to now is 19.50 secs
|
||||
|
||||
total energy = -174.45338603 Ry
|
||||
Harris-Foulkes estimate = -174.45338591 Ry
|
||||
estimated scf accuracy < 0.00006057 Ry
|
||||
total energy = -174.45338442 Ry
|
||||
Harris-Foulkes estimate = -174.45338484 Ry
|
||||
estimated scf accuracy < 0.00010119 Ry
|
||||
|
||||
total magnetization = -0.01 Bohr mag/cell
|
||||
total magnetization = 0.01 Bohr mag/cell
|
||||
absolute magnetization = 7.31 Bohr mag/cell
|
||||
|
||||
iteration # 13 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.16E-07, avg # of iterations = 1.0
|
||||
ethr = 3.40E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 19.02 secs
|
||||
total cpu time spent up to now is 20.88 secs
|
||||
|
||||
total energy = -174.45334026 Ry
|
||||
Harris-Foulkes estimate = -174.45338702 Ry
|
||||
estimated scf accuracy < 0.00004695 Ry
|
||||
total energy = -174.45333894 Ry
|
||||
Harris-Foulkes estimate = -174.45338723 Ry
|
||||
estimated scf accuracy < 0.00004749 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 7.31 Bohr mag/cell
|
||||
|
||||
iteration # 14 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.68E-07, avg # of iterations = 1.0
|
||||
ethr = 1.70E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 20.25 secs
|
||||
total cpu time spent up to now is 22.23 secs
|
||||
|
||||
total energy = -174.45337312 Ry
|
||||
Harris-Foulkes estimate = -174.45337781 Ry
|
||||
estimated scf accuracy < 0.00001057 Ry
|
||||
total energy = -174.45337234 Ry
|
||||
Harris-Foulkes estimate = -174.45337811 Ry
|
||||
estimated scf accuracy < 0.00001160 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 7.31 Bohr mag/cell
|
||||
|
||||
iteration # 15 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.77E-08, avg # of iterations = 1.4
|
||||
92 -2.000000 -2.000000 -2.000000 0.751262E-02 -0.643245E-18
|
||||
93 2.000000 -2.000000 -2.000000 0.786459E-02 -0.438885E-18
|
||||
94 -2.000000 2.000000 -2.000000 0.786459E-02 -0.468631E-18
|
||||
95 -2.000000 -2.000000 2.000000 0.786459E-02 -0.509074E-18
|
||||
96 2.000000 2.000000 -2.000000 0.786459E-02 -0.645968E-18
|
||||
97 2.000000 -2.000000 2.000000 0.786459E-02 -0.503119E-18
|
||||
98 -2.000000 2.000000 2.000000 0.786459E-02 -0.604801E-18
|
||||
99 2.000000 2.000000 2.000000 0.751262E-02 -0.376063E-18
|
||||
ethr = 4.14E-08, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 21.46 secs
|
||||
total cpu time spent up to now is 23.55 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.8579916
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.9937589 0.9937589 1.0015199 1.0015199 1.0027592
|
||||
atom 3 Tr[ns(na)]= 6.8581979
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.9937598 0.9937598 1.0015194 1.0015194 1.0027588
|
||||
eigenvectors
|
||||
1 0.6799859 0.0595559 -0.2249139 -0.6753835 -0.1653579
|
||||
2 0.6753835 -0.2253235 0.0610848 0.6799859 -0.1642387
|
||||
3 0.2558396 0.6512124 0.0501645 0.1265799 0.7013769
|
||||
4 -0.1265799 0.4339026 -0.7809178 0.2558396 -0.3470152
|
||||
1 0.7999669 0.0138844 -0.2084558 -0.5277768 -0.1945714
|
||||
2 0.5277768 -0.2326878 0.1043197 0.7999669 -0.1283681
|
||||
3 0.2598115 0.6369561 0.0751752 0.1183326 0.7121313
|
||||
4 -0.1183326 0.4545516 -0.7788960 0.2598115 -0.3243443
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.994 0.001 0.001 0.000 0.002
|
||||
|
|
@ -492,13 +492,13 @@ eigenvalues: 0.9937589 0.9937589 1.0015199 1.0015199 1.0027592
|
|||
0.001 0.001 1.002 -0.002 -0.001
|
||||
0.000 0.002 -0.002 0.994 0.000
|
||||
0.002 -0.001 -0.001 0.000 1.002
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.2723487 0.2723487 0.4374267 0.4374267 0.4451241
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.2723519 0.2723519 0.4373016 0.4373016 0.4455737
|
||||
eigenvectors
|
||||
1 -0.8117549 -0.2798960 -0.0158978 -0.4182888 -0.2957938
|
||||
2 0.4182888 -0.1799552 0.3323746 -0.8117549 0.1524194
|
||||
3 0.3533611 -0.0015453 -0.6449471 -0.2030379 -0.6464924
|
||||
4 0.2030379 -0.7456129 0.3741447 0.3533611 -0.3714682
|
||||
1 -0.8077416 -0.2816576 -0.0127782 -0.4258717 -0.2944358
|
||||
2 0.4258717 -0.1773701 0.3326077 -0.8077416 0.1552376
|
||||
3 -0.3327013 -0.0688858 0.6773641 0.2355771 0.6084783
|
||||
4 0.2355771 -0.7423815 0.3115338 0.3327013 -0.4308476
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.300 -0.025 -0.025 0.000 -0.050
|
||||
|
|
@ -506,14 +506,14 @@ eigenvalues: 0.2723487 0.2723487 0.4374267 0.4374267 0.4451241
|
|||
-0.025 0.012 0.422 0.043 -0.012
|
||||
0.000 -0.043 0.043 0.300 0.000
|
||||
-0.050 -0.012 -0.012 0.000 0.422
|
||||
atom 4 Tr[ns(na)]= 6.8583589
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.2723699 0.2723699 0.4375209 0.4375209 0.4452594
|
||||
atom 4 Tr[ns(na)]= 6.8580616
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.2723472 0.2723472 0.4372926 0.4372926 0.4454673
|
||||
eigenvectors
|
||||
1 -0.7115006 -0.3102156 0.0510170 -0.5724915 -0.2591986
|
||||
2 0.5724915 -0.1201937 0.3287515 -0.7115006 0.2085578
|
||||
3 -0.3031403 -0.1541140 0.7088611 0.2722615 0.5547471
|
||||
4 0.2722615 -0.7295446 0.2313056 0.3031403 -0.4982389
|
||||
1 0.9130637 0.1626637 0.1701486 -0.0118556 0.3328123
|
||||
2 -0.0118556 -0.2903846 0.2860632 -0.9130637 -0.0043214
|
||||
3 -0.3336891 -0.0657233 0.6760361 0.2341488 0.6103127
|
||||
4 -0.2341488 0.7426738 -0.3144188 -0.3336891 0.4282550
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.300 -0.025 -0.025 0.000 -0.050
|
||||
|
|
@ -521,13 +521,13 @@ eigenvalues: 0.2723699 0.2723699 0.4375209 0.4375209 0.4452594
|
|||
-0.025 0.012 0.422 0.043 -0.012
|
||||
0.000 -0.043 0.043 0.300 0.000
|
||||
-0.050 -0.012 -0.012 0.000 0.422
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.9937597 0.9937597 1.0015197 1.0015197 1.0027590
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.9937594 0.9937594 1.0015188 1.0015188 1.0027582
|
||||
eigenvectors
|
||||
1 0.7563697 0.0319891 -0.2159553 -0.5885587 -0.1839662
|
||||
2 0.5885587 -0.2308948 0.0877440 0.7563697 -0.1431508
|
||||
3 0.2447007 0.6844309 -0.0137129 0.1470549 0.6707181
|
||||
4 -0.1470549 0.3793221 -0.7823956 0.2447007 -0.4030735
|
||||
1 0.6532130 0.0682754 -0.2271365 -0.7013013 -0.1588611
|
||||
2 -0.7013013 0.2228558 -0.0522997 -0.6532130 0.1705561
|
||||
3 0.2638539 0.6202914 0.1029939 0.1089516 0.7232852
|
||||
4 -0.1089516 0.4770525 -0.7757143 0.2638539 -0.2986619
|
||||
5 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
occupations
|
||||
0.994 0.001 0.001 0.000 0.002
|
||||
|
|
@ -535,7 +535,7 @@ eigenvalues: 0.9937597 0.9937597 1.0015197 1.0015197 1.0027590
|
|||
0.001 0.001 1.002 -0.002 -0.001
|
||||
0.000 0.002 -0.002 0.994 0.000
|
||||
0.002 -0.001 -0.001 0.000 1.002
|
||||
nsum = 13.7163505
|
||||
nsum = 13.7162595
|
||||
exit write_ns
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
|
@ -543,69 +543,69 @@ nsum = 13.7163505
|
|||
|
||||
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
||||
|
||||
-8.7975 -7.5654 1.8228 3.7245 3.7245 5.5501 5.5501 6.5360
|
||||
7.7487 7.7838 7.7838 8.4000 8.4000 11.1451 11.1451 11.3108
|
||||
11.5447 13.3094 13.3094 19.8688
|
||||
-8.7976 -7.5655 1.8226 3.7243 3.7243 5.5499 5.5499 6.5360
|
||||
7.7486 7.7837 7.7837 8.3999 8.3999 11.1455 11.1455 11.3107
|
||||
11.5446 13.3096 13.3096 19.8688
|
||||
|
||||
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
||||
|
||||
-8.0997 -7.4149 2.5437 3.4617 4.0291 4.0787 5.6304 5.6999
|
||||
5.9729 6.3431 7.1845 8.6048 9.0764 10.5666 11.8902 11.9316
|
||||
13.1103 13.1712 17.3131 17.6375
|
||||
-8.0998 -7.4150 2.5435 3.4616 4.0290 4.0787 5.6303 5.6999
|
||||
5.9726 6.3431 7.1844 8.6047 9.0762 10.5668 11.8906 11.9317
|
||||
13.1105 13.1714 17.3130 17.6374
|
||||
|
||||
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
||||
|
||||
-7.9279 -7.5713 1.8790 3.9567 3.9892 4.1599 5.2659 5.9690
|
||||
6.5844 6.6030 6.8419 8.6641 8.8358 10.7408 11.9109 11.9238
|
||||
13.4121 13.5646 15.3388 16.6481
|
||||
-7.9280 -7.5714 1.8789 3.9566 3.9891 4.1598 5.2659 5.9687
|
||||
6.5843 6.6029 6.8418 8.6641 8.8357 10.7409 11.9112 11.9239
|
||||
13.4123 13.5648 15.3388 16.6481
|
||||
|
||||
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
||||
|
||||
-8.2816 -8.2101 3.1792 3.8387 3.8387 4.9857 5.5913 5.5913
|
||||
6.9047 6.9047 7.1507 9.3461 9.3461 11.0530 11.0833 11.0833
|
||||
13.0458 13.0458 14.0475 14.3388
|
||||
-8.2818 -8.2102 3.1791 3.8385 3.8385 4.9856 5.5910 5.5910
|
||||
6.9047 6.9047 7.1507 9.3460 9.3460 11.0530 11.0837 11.0837
|
||||
13.0460 13.0460 14.0473 14.3388
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
||||
|
||||
-8.7975 -7.5654 1.8226 3.7242 3.7242 5.5497 5.5497 6.5358
|
||||
7.7487 7.7838 7.7838 8.3999 8.3999 11.1452 11.1452 11.3110
|
||||
11.5447 13.3097 13.3097 19.8688
|
||||
-8.7976 -7.5655 1.8227 3.7244 3.7244 5.5500 5.5500 6.5360
|
||||
7.7486 7.7837 7.7837 8.4000 8.4000 11.1454 11.1454 11.3106
|
||||
11.5446 13.3095 13.3095 19.8688
|
||||
|
||||
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
||||
|
||||
-8.0997 -7.4149 2.5435 3.4615 4.0289 4.0787 5.6304 5.6996
|
||||
5.9725 6.3431 7.1842 8.6046 9.0762 10.5667 11.8904 11.9318
|
||||
13.1106 13.1715 17.3130 17.6374
|
||||
-8.0998 -7.4150 2.5436 3.4617 4.0290 4.0787 5.6303 5.6999
|
||||
5.9728 6.3430 7.1844 8.6047 9.0763 10.5667 11.8905 11.9316
|
||||
13.1105 13.1713 17.3130 17.6374
|
||||
|
||||
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
||||
|
||||
-7.9279 -7.5713 1.8789 3.9565 3.9890 4.1599 5.2656 5.9685
|
||||
6.5844 6.6030 6.8416 8.6640 8.8356 10.7409 11.9110 11.9240
|
||||
13.4123 13.5648 15.3388 16.6481
|
||||
-7.9280 -7.5714 1.8790 3.9567 3.9892 4.1598 5.2659 5.9688
|
||||
6.5843 6.6029 6.8419 8.6641 8.8357 10.7409 11.9112 11.9238
|
||||
13.4122 13.5647 15.3388 16.6481
|
||||
|
||||
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
||||
|
||||
-8.2817 -8.2101 3.1790 3.8383 3.8383 4.9857 5.5908 5.5908
|
||||
6.9048 6.9048 7.1505 9.3460 9.3460 11.0533 11.0835 11.0835
|
||||
13.0461 13.0461 14.0474 14.3389
|
||||
-8.2818 -8.2102 3.1792 3.8386 3.8386 4.9855 5.5912 5.5912
|
||||
6.9046 6.9046 7.1507 9.3460 9.3460 11.0528 11.0837 11.0837
|
||||
13.0459 13.0459 14.0474 14.3388
|
||||
|
||||
the Fermi energy is 11.0754 ev
|
||||
the Fermi energy is 11.0756 ev
|
||||
|
||||
! total energy = -174.45337601 Ry
|
||||
Harris-Foulkes estimate = -174.45337583 Ry
|
||||
estimated scf accuracy < 0.00000045 Ry
|
||||
! total energy = -174.45337589 Ry
|
||||
Harris-Foulkes estimate = -174.45337576 Ry
|
||||
estimated scf accuracy < 0.00000018 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 0.61706164 Ry
|
||||
hartree contribution = 27.81977817 Ry
|
||||
xc contribution = -65.73866671 Ry
|
||||
one-electron contribution = 0.61695532 Ry
|
||||
hartree contribution = 27.81989785 Ry
|
||||
xc contribution = -65.73867648 Ry
|
||||
ewald contribution = -137.50929535 Ry
|
||||
Hubbard energy = 0.36096326 Ry
|
||||
smearing contrib. (-TS) = -0.00321703 Ry
|
||||
Hubbard energy = 0.36095825 Ry
|
||||
smearing contrib. (-TS) = -0.00321548 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 7.31 Bohr mag/cell
|
||||
|
|
@ -614,39 +614,47 @@ nsum = 13.7163505
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 21.55s CPU time, 21.92s wall time
|
||||
|
||||
init_run : 2.44s CPU
|
||||
electrons : 18.93s CPU
|
||||
init_run : 2.51s CPU 2.54s WALL ( 1 calls)
|
||||
electrons : 20.54s CPU 20.83s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.30s CPU
|
||||
potinit : 0.08s CPU
|
||||
wfcinit : 0.35s CPU 0.36s WALL ( 1 calls)
|
||||
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 9.52s CPU ( 15 calls, 0.635 s avg)
|
||||
sum_band : 5.78s CPU ( 15 calls, 0.386 s avg)
|
||||
v_of_rho : 0.67s CPU ( 16 calls, 0.042 s avg)
|
||||
newd : 2.31s CPU ( 16 calls, 0.144 s avg)
|
||||
mix_rho : 0.28s CPU ( 15 calls, 0.019 s avg)
|
||||
c_bands : 11.02s CPU 11.09s WALL ( 15 calls)
|
||||
sum_band : 5.94s CPU 6.03s WALL ( 15 calls)
|
||||
v_of_rho : 0.69s CPU 0.70s WALL ( 16 calls)
|
||||
newd : 2.13s CPU 2.17s WALL ( 16 calls)
|
||||
mix_rho : 0.35s CPU 0.35s WALL ( 15 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.20s CPU ( 256 calls, 0.001 s avg)
|
||||
cegterg : 9.07s CPU ( 120 calls, 0.076 s avg)
|
||||
init_us_2 : 0.21s CPU 0.20s WALL ( 256 calls)
|
||||
cegterg : 10.55s CPU 10.58s WALL ( 120 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 8.20s CPU ( 309 calls, 0.027 s avg)
|
||||
s_psi : 0.21s CPU ( 317 calls, 0.001 s avg)
|
||||
g_psi : 0.07s CPU ( 181 calls, 0.000 s avg)
|
||||
cdiaghg : 0.24s CPU ( 301 calls, 0.001 s avg)
|
||||
h_psi : 9.75s CPU 9.76s WALL ( 308 calls)
|
||||
s_psi : 0.20s CPU 0.20s WALL ( 316 calls)
|
||||
g_psi : 0.08s CPU 0.08s WALL ( 180 calls)
|
||||
cdiaghg : 0.24s CPU 0.24s WALL ( 300 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.20s CPU ( 309 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.22s CPU 0.22s WALL ( 308 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.43s CPU ( 746 calls, 0.001 s avg)
|
||||
cft3 : 0.73s CPU ( 232 calls, 0.003 s avg)
|
||||
cft3s : 7.74s CPU ( 12708 calls, 0.001 s avg)
|
||||
interpolate : 0.33s CPU ( 62 calls, 0.005 s avg)
|
||||
davcio : 0.00s CPU ( 752 calls, 0.000 s avg)
|
||||
calbec : 0.44s CPU 0.44s WALL ( 744 calls)
|
||||
fft : 1.13s CPU 1.13s WALL ( 262 calls)
|
||||
ffts : 0.08s CPU 0.09s WALL ( 62 calls)
|
||||
fftw : 9.52s CPU 9.54s WALL ( 12644 calls)
|
||||
interpolate : 0.42s CPU 0.43s WALL ( 62 calls)
|
||||
davcio : 0.01s CPU 0.09s WALL ( 752 calls)
|
||||
|
||||
|
||||
PWSCF : 23.23s CPU 23.69s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:39:30 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:30:38
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:39:30
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -27,14 +31,15 @@
|
|||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 8.190000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 1.000000 0.500000 )
|
||||
a(3) = ( 1.000000 0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 1.000000 )
|
||||
a(2) = ( 0.500000 1.000000 0.500000 )
|
||||
a(3) = ( 1.000000 0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -0.500000 -0.500000 1.500000 )
|
||||
|
|
@ -43,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
|
||||
MD5 check sum: d6da5a82553ad3154c403480a52a616c
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
|
|
@ -54,6 +60,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -67,6 +74,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 3 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -106,7 +114,7 @@
|
|||
3 Fe1 tau( 3) = ( 0.1000000 0.1000000 0.1000000 )
|
||||
4 Fe2 tau( 4) = ( 0.9000000 0.9000000 0.9000000 )
|
||||
|
||||
number of k points= 8 gaussian broad. (Ry)= 0.0100 ngauss = 0
|
||||
number of k points= 8 gaussian smearing, width (Ry)= 0.0100
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
||||
k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
|
||||
|
|
@ -145,8 +153,8 @@
|
|||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.0000000
|
||||
atom 3 spin 1
|
||||
atom 3 Tr[ns(na)]= 6.0000000
|
||||
atom 3 spin 1
|
||||
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -160,7 +168,7 @@ eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
|||
0.000 0.000 1.000 0.000 0.000
|
||||
0.000 0.000 0.000 1.000 0.000
|
||||
0.000 0.000 0.000 0.000 1.000
|
||||
atom 3 spin 2
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -174,8 +182,8 @@ eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
|||
0.000 0.000 0.200 0.000 0.000
|
||||
0.000 0.000 0.000 0.200 0.000
|
||||
0.000 0.000 0.000 0.000 0.200
|
||||
atom 4 Tr[ns(na)]= 6.0000000
|
||||
atom 4 spin 1
|
||||
atom 4 Tr[ns(na)]= 6.0000000
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -189,7 +197,7 @@ eigenvalues: 0.2000000 0.2000000 0.2000000 0.2000000 0.2000000
|
|||
0.000 0.000 0.200 0.000 0.000
|
||||
0.000 0.000 0.000 0.200 0.000
|
||||
0.000 0.000 0.000 0.000 0.200
|
||||
atom 4 spin 2
|
||||
atom 4 spin 2
|
||||
eigenvalues: 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
|
||||
eigenvectors
|
||||
1 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||||
|
|
@ -208,9 +216,9 @@ nsum = 12.0000000
|
|||
Atomic wfc used for LDA+U Projector are NOT orthogonalized
|
||||
Starting wfc are 20 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 2.54 secs
|
||||
total cpu time spent up to now is 2.64 secs
|
||||
|
||||
per-process dynamical memory: 30.6 Mb
|
||||
per-process dynamical memory: 33.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -220,58 +228,58 @@ nsum = 12.0000000
|
|||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 6.3949106
|
||||
atom 3 spin 1
|
||||
atom 3 Tr[ns(na)]= 6.3949106
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.9364569 0.9364569 0.9573302 0.9755874 0.9755874
|
||||
eigenvectors
|
||||
1 0.1561176 0.5587404 0.2235460 0.0386209 0.7822864
|
||||
2 -0.0386209 0.5807176 -0.7742422 0.1561176 -0.1935246
|
||||
1 0.1557514 0.5641204 0.2163312 0.0400720 0.7804516
|
||||
2 -0.0400720 0.5754928 -0.7762890 0.1557514 -0.2007962
|
||||
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
4 -0.5776563 -0.0537810 0.1306346 0.8002805 0.0768536
|
||||
5 -0.8002805 0.1197934 -0.0133210 -0.5776563 0.1064724
|
||||
4 -0.6796480 -0.0372500 0.1276730 0.7156915 0.0904230
|
||||
5 -0.7156915 0.1259178 -0.0306994 -0.6796480 0.0952184
|
||||
occupations
|
||||
0.975 -0.003 -0.003 0.000 -0.005
|
||||
-0.003 0.944 0.007 -0.004 -0.007
|
||||
-0.003 0.007 0.944 0.004 -0.007
|
||||
0.000 -0.004 0.004 0.975 0.000
|
||||
-0.005 -0.007 -0.007 0.000 0.944
|
||||
atom 3 spin 2
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.1772311 0.1772311 0.3151599 0.4719349 0.4719349
|
||||
eigenvectors
|
||||
1 -0.7212166 -0.0478823 0.2740347 0.5927174 0.2261524
|
||||
2 0.5927174 -0.2887832 0.1029243 0.7212166 -0.1858588
|
||||
1 -0.7720672 -0.0214568 0.2635545 0.5247662 0.2420977
|
||||
2 0.5247662 -0.2919384 0.1273871 0.7720672 -0.1645513
|
||||
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
4 0.2269664 0.7522492 -0.2697076 0.2775228 0.4825416
|
||||
5 0.2775228 -0.1228798 0.7129068 -0.2269664 0.5900270
|
||||
4 -0.2771721 -0.7133223 0.1240409 -0.2273945 -0.5892814
|
||||
5 0.2273945 -0.2686067 0.7520586 -0.2771721 0.4834519
|
||||
occupations
|
||||
0.215 0.040 0.040 0.000 0.081
|
||||
0.040 0.394 -0.040 0.070 0.040
|
||||
0.040 -0.040 0.394 -0.070 0.040
|
||||
0.000 0.070 -0.070 0.215 0.000
|
||||
0.081 0.040 0.040 0.000 0.394
|
||||
atom 4 Tr[ns(na)]= 6.3949106
|
||||
atom 4 spin 1
|
||||
atom 4 Tr[ns(na)]= 6.3949106
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.1772311 0.1772311 0.3151599 0.4719349 0.4719349
|
||||
eigenvectors
|
||||
1 0.6643329 0.0739430 -0.2822584 -0.6558423 -0.2083154
|
||||
2 0.6558423 -0.2832329 0.0775799 0.6643329 -0.2056530
|
||||
1 0.7525507 0.0320183 -0.2679961 -0.5523901 -0.2359779
|
||||
2 -0.5523901 0.2909695 -0.1177561 -0.7525507 0.1732134
|
||||
3 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
4 -0.2669909 -0.7243584 0.1567226 -0.2392666 -0.5676357
|
||||
5 0.2392666 -0.2372408 0.7459331 -0.2669909 0.5086924
|
||||
4 0.2251157 0.7530497 -0.2744429 0.2790261 0.4786069
|
||||
5 0.2790261 -0.1178741 0.7110973 -0.2251157 0.5932231
|
||||
occupations
|
||||
0.215 0.040 0.040 0.000 0.081
|
||||
0.040 0.394 -0.040 0.070 0.040
|
||||
0.040 -0.040 0.394 -0.070 0.040
|
||||
0.000 0.070 -0.070 0.215 0.000
|
||||
0.081 0.040 0.040 0.000 0.394
|
||||
atom 4 spin 2
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.9364569 0.9364569 0.9573302 0.9755874 0.9755874
|
||||
eigenvectors
|
||||
1 0.1587773 0.5087882 0.2868257 0.0255744 0.7956138
|
||||
2 -0.0255744 0.6249467 -0.7530968 0.1587773 -0.1281501
|
||||
1 0.1590091 0.5029331 0.2938421 0.0240913 0.7967753
|
||||
2 -0.0240913 0.6296682 -0.7503870 0.1590091 -0.1207187
|
||||
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
4 -0.6407468 -0.0438737 0.1291211 0.7507192 0.0852474
|
||||
5 -0.7507192 0.1237657 -0.0238871 -0.6407468 0.0998786
|
||||
4 -0.5803644 -0.0533748 0.1305887 0.7983188 0.0772139
|
||||
5 -0.7983188 0.1199749 -0.0137635 -0.5803644 0.1062114
|
||||
occupations
|
||||
0.975 -0.003 -0.003 0.000 -0.005
|
||||
-0.003 0.944 0.007 -0.004 -0.007
|
||||
|
|
@ -281,7 +289,7 @@ eigenvalues: 0.9364569 0.9364569 0.9573302 0.9755874 0.9755874
|
|||
nsum = 12.7898212
|
||||
exit write_ns
|
||||
|
||||
total cpu time spent up to now is 3.91 secs
|
||||
total cpu time spent up to now is 4.16 secs
|
||||
|
||||
total energy = -173.00617730 Ry
|
||||
Harris-Foulkes estimate = -174.32384470 Ry
|
||||
|
|
@ -294,7 +302,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 5.18 secs
|
||||
total cpu time spent up to now is 5.55 secs
|
||||
|
||||
total energy = -172.46436603 Ry
|
||||
Harris-Foulkes estimate = -174.58514605 Ry
|
||||
|
|
@ -307,7 +315,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 6.46 secs
|
||||
total cpu time spent up to now is 6.95 secs
|
||||
|
||||
total energy = -173.86001251 Ry
|
||||
Harris-Foulkes estimate = -173.95907553 Ry
|
||||
|
|
@ -320,7 +328,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.55E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 7.70 secs
|
||||
total cpu time spent up to now is 8.31 secs
|
||||
|
||||
total energy = -173.77255150 Ry
|
||||
Harris-Foulkes estimate = -173.87912431 Ry
|
||||
|
|
@ -333,7 +341,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.62E-03, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 8.96 secs
|
||||
total cpu time spent up to now is 9.69 secs
|
||||
|
||||
total energy = -173.93946081 Ry
|
||||
Harris-Foulkes estimate = -174.10067855 Ry
|
||||
|
|
@ -346,7 +354,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.62E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 10.20 secs
|
||||
total cpu time spent up to now is 11.05 secs
|
||||
|
||||
total energy = -173.96486855 Ry
|
||||
Harris-Foulkes estimate = -173.96940675 Ry
|
||||
|
|
@ -359,7 +367,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.62E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 11.43 secs
|
||||
total cpu time spent up to now is 12.41 secs
|
||||
|
||||
total energy = -173.91995476 Ry
|
||||
Harris-Foulkes estimate = -173.96682123 Ry
|
||||
|
|
@ -372,7 +380,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.62E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 12.67 secs
|
||||
total cpu time spent up to now is 13.76 secs
|
||||
|
||||
total energy = -173.91711823 Ry
|
||||
Harris-Foulkes estimate = -173.93441900 Ry
|
||||
|
|
@ -385,7 +393,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.62E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 13.91 secs
|
||||
total cpu time spent up to now is 15.12 secs
|
||||
|
||||
total energy = -173.91795188 Ry
|
||||
Harris-Foulkes estimate = -173.92192270 Ry
|
||||
|
|
@ -398,7 +406,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.06E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 15.16 secs
|
||||
total cpu time spent up to now is 16.48 secs
|
||||
|
||||
total energy = -173.92046958 Ry
|
||||
Harris-Foulkes estimate = -173.91896318 Ry
|
||||
|
|
@ -411,7 +419,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.56E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 16.40 secs
|
||||
total cpu time spent up to now is 17.84 secs
|
||||
|
||||
total energy = -173.91682612 Ry
|
||||
Harris-Foulkes estimate = -173.92071382 Ry
|
||||
|
|
@ -424,7 +432,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.56E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 17.64 secs
|
||||
total cpu time spent up to now is 19.20 secs
|
||||
|
||||
total energy = -173.91799828 Ry
|
||||
Harris-Foulkes estimate = -173.91886874 Ry
|
||||
|
|
@ -437,7 +445,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.74E-05, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 18.90 secs
|
||||
total cpu time spent up to now is 20.58 secs
|
||||
|
||||
total energy = -173.91866357 Ry
|
||||
Harris-Foulkes estimate = -173.91882697 Ry
|
||||
|
|
@ -450,7 +458,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.54E-05, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 20.14 secs
|
||||
total cpu time spent up to now is 21.95 secs
|
||||
|
||||
total energy = -173.91877957 Ry
|
||||
Harris-Foulkes estimate = -173.91875761 Ry
|
||||
|
|
@ -463,7 +471,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.17E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 21.38 secs
|
||||
total cpu time spent up to now is 23.31 secs
|
||||
|
||||
total energy = -173.91888764 Ry
|
||||
Harris-Foulkes estimate = -173.91884810 Ry
|
||||
|
|
@ -476,7 +484,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.71E-07, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 22.79 secs
|
||||
total cpu time spent up to now is 24.86 secs
|
||||
|
||||
total energy = -173.91893964 Ry
|
||||
Harris-Foulkes estimate = -173.91891421 Ry
|
||||
|
|
@ -489,7 +497,7 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.08E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 24.02 secs
|
||||
total cpu time spent up to now is 26.23 secs
|
||||
|
||||
total energy = -173.91894151 Ry
|
||||
Harris-Foulkes estimate = -173.91895868 Ry
|
||||
|
|
@ -502,11 +510,11 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.08E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 25.29 secs
|
||||
total cpu time spent up to now is 27.62 secs
|
||||
|
||||
total energy = -173.91897959 Ry
|
||||
total energy = -173.91897958 Ry
|
||||
Harris-Foulkes estimate = -173.91898230 Ry
|
||||
estimated scf accuracy < 0.00013136 Ry
|
||||
estimated scf accuracy < 0.00013134 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 4.37 Bohr mag/cell
|
||||
|
|
@ -515,118 +523,110 @@ nsum = 12.7898212
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.08E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 26.52 secs
|
||||
total cpu time spent up to now is 28.99 secs
|
||||
|
||||
total energy = -173.91898290 Ry
|
||||
Harris-Foulkes estimate = -173.91898249 Ry
|
||||
estimated scf accuracy < 0.00001722 Ry
|
||||
total energy = -173.91898213 Ry
|
||||
Harris-Foulkes estimate = -173.91898250 Ry
|
||||
estimated scf accuracy < 0.00001702 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 4.37 Bohr mag/cell
|
||||
|
||||
iteration # 20 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.15E-08, avg # of iterations = 1.1
|
||||
ethr = 6.08E-08, avg # of iterations = 1.1
|
||||
|
||||
total cpu time spent up to now is 27.77 secs
|
||||
total cpu time spent up to now is 30.35 secs
|
||||
|
||||
total energy = -173.91898764 Ry
|
||||
Harris-Foulkes estimate = -173.91899029 Ry
|
||||
estimated scf accuracy < 0.00003370 Ry
|
||||
total energy = -173.91898907 Ry
|
||||
Harris-Foulkes estimate = -173.91899070 Ry
|
||||
estimated scf accuracy < 0.00003784 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 4.37 Bohr mag/cell
|
||||
|
||||
iteration # 21 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.15E-08, avg # of iterations = 1.0
|
||||
ethr = 6.08E-08, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 29.02 secs
|
||||
total cpu time spent up to now is 31.72 secs
|
||||
|
||||
total energy = -173.91898983 Ry
|
||||
Harris-Foulkes estimate = -173.91898958 Ry
|
||||
estimated scf accuracy < 0.00000383 Ry
|
||||
total energy = -173.91899150 Ry
|
||||
Harris-Foulkes estimate = -173.91899128 Ry
|
||||
estimated scf accuracy < 0.00000281 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 4.37 Bohr mag/cell
|
||||
|
||||
iteration # 22 ecut= 30.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.37E-08, avg # of iterations = 2.1
|
||||
92 -2.000000 -2.000000 -2.000000 0.591443E-03 -0.228881E-03
|
||||
93 2.000000 -2.000000 -2.000000 0.522890E-02 0.144969E-02
|
||||
94 -2.000000 2.000000 -2.000000 0.522890E-02 0.144969E-02
|
||||
95 -2.000000 -2.000000 2.000000 0.522890E-02 0.144969E-02
|
||||
96 2.000000 2.000000 -2.000000 0.522890E-02 -0.144969E-02
|
||||
97 2.000000 -2.000000 2.000000 0.522890E-02 -0.144969E-02
|
||||
98 -2.000000 2.000000 2.000000 0.522890E-02 -0.144969E-02
|
||||
99 2.000000 2.000000 2.000000 0.591443E-03 0.228881E-03
|
||||
ethr = 1.00E-08, avg # of iterations = 2.1
|
||||
|
||||
total cpu time spent up to now is 30.27 secs
|
||||
total cpu time spent up to now is 33.08 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
enter write_ns
|
||||
U( 1) = 0.0000 U( 2) = 4.3000 U( 3) = 4.3000
|
||||
alpha( 1) = 0.0000 alpha( 2) = 0.0000 alpha( 3) = 0.0000
|
||||
atom 3 Tr[ns(na)]= 7.4063043
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.8883700 0.8883700 0.9300350 0.9741636 0.9741636
|
||||
atom 3 Tr[ns(na)]= 7.4061763
|
||||
atom 3 spin 1
|
||||
eigenvalues: 0.8883421 0.8883421 0.9299956 0.9741586 0.9741586
|
||||
eigenvectors
|
||||
1 -0.2302003 -0.6320408 -0.0951775 -0.0981170 -0.7272183
|
||||
2 0.0981170 -0.4748105 0.7847687 -0.2302003 0.3099582
|
||||
1 0.2314537 0.6257838 0.1054249 0.0950966 0.7312087
|
||||
2 -0.0950966 0.4830306 -0.7834599 0.2314537 -0.3004294
|
||||
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
4 -0.5858747 -0.0790517 0.2026904 0.7707994 0.1236387
|
||||
5 -0.7707994 0.1884062 -0.0257423 -0.5858747 0.1626639
|
||||
4 -0.5429994 -0.0891982 0.2037840 0.8015844 0.1145858
|
||||
5 -0.8015844 0.1838109 -0.0146575 -0.5429994 0.1691534
|
||||
occupations
|
||||
0.969 -0.008 -0.008 0.000 -0.017
|
||||
-0.008 0.906 0.012 -0.015 -0.012
|
||||
-0.008 0.012 0.906 0.015 -0.012
|
||||
0.000 -0.015 0.015 0.969 0.000
|
||||
-0.017 -0.012 -0.012 0.000 0.906
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.2809897 0.2809897 0.7296902 0.7297663 0.7297663
|
||||
atom 3 spin 2
|
||||
eigenvalues: 0.2809793 0.2809793 0.7297327 0.7297327 0.7297552
|
||||
eigenvectors
|
||||
1 0.6642275 0.0542951 -0.1810417 -0.7120485 -0.1267467
|
||||
2 0.7120485 -0.1777017 0.0418299 0.6642275 -0.1358718
|
||||
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
4 -0.1958256 -0.6928626 0.0087012 -0.1159358 -0.6841614
|
||||
5 0.1159358 -0.3899772 0.7950252 -0.1958256 0.4050481
|
||||
1 0.8488362 -0.0021343 -0.1598483 -0.4771611 -0.1619826
|
||||
2 0.4771611 -0.1858092 0.0947529 0.8488362 -0.0910562
|
||||
3 -0.2038178 -0.6623690 -0.0496740 -0.1012557 -0.7120431
|
||||
4 -0.1012557 0.4397776 -0.7935172 0.2038178 -0.3537396
|
||||
5 0.0000000 0.5773503 0.5773503 0.0000000 -0.5773503
|
||||
occupations
|
||||
0.304 0.041 0.041 0.000 0.081
|
||||
0.041 0.714 0.008 0.070 -0.008
|
||||
0.041 0.008 0.714 -0.070 -0.008
|
||||
0.000 0.070 -0.070 0.304 0.000
|
||||
0.081 -0.008 -0.008 0.000 0.714
|
||||
atom 4 Tr[ns(na)]= 7.4062810
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.2809867 0.2809867 0.7296910 0.7297571 0.7297571
|
||||
atom 4 Tr[ns(na)]= 7.4063923
|
||||
atom 4 spin 1
|
||||
eigenvalues: 0.2809992 0.2809992 0.7297847 0.7297898 0.7297898
|
||||
eigenvectors
|
||||
1 -0.8253214 -0.0066554 0.1641438 0.5167732 0.1574884
|
||||
2 -0.5167732 0.1856945 -0.0870834 -0.8253214 0.0986110
|
||||
1 0.6885542 0.0480904 -0.1794757 -0.6885542 -0.1313853
|
||||
2 0.6885542 -0.1794757 0.0480904 0.6885542 -0.1313853
|
||||
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
4 -0.1800627 -0.7356074 0.1065257 -0.1391672 -0.6290818
|
||||
5 0.1391672 -0.3016979 0.7879037 -0.1800627 0.4862058
|
||||
4 -0.2002274 -0.6769962 -0.0225614 -0.1081448 -0.6995576
|
||||
5 0.1081448 -0.4169156 0.7947537 -0.2002274 0.3778381
|
||||
occupations
|
||||
0.304 0.041 0.041 0.000 0.081
|
||||
0.041 0.714 0.008 0.070 -0.008
|
||||
0.041 0.008 0.714 -0.070 -0.008
|
||||
0.000 0.070 -0.070 0.304 0.000
|
||||
0.081 -0.008 -0.008 0.000 0.714
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.8883707 0.8883707 0.9300334 0.9741639 0.9741639
|
||||
atom 4 spin 2
|
||||
eigenvalues: 0.8883498 0.8883498 0.9300080 0.9741611 0.9741611
|
||||
eigenvectors
|
||||
1 -0.2255923 -0.6526499 -0.0599691 -0.1083246 -0.7126189
|
||||
2 0.1083246 -0.4460539 0.7882383 -0.2255923 0.3421844
|
||||
1 0.1852085 0.7528595 -0.1676005 0.1681733 0.5852591
|
||||
2 -0.1681733 0.2411353 -0.7725631 0.1852085 -0.5314278
|
||||
3 0.0000000 -0.5773503 -0.5773503 0.0000000 0.5773503
|
||||
4 -0.5773569 -0.0811242 0.2029727 0.7771955 0.1218485
|
||||
5 -0.7771955 0.1875356 -0.0235121 -0.5773569 0.1640235
|
||||
4 -0.6243718 -0.0693372 0.2010611 0.7399834 0.1317239
|
||||
5 -0.7399834 0.1921336 -0.0360190 -0.6243718 0.1561145
|
||||
occupations
|
||||
0.969 -0.008 -0.008 0.000 -0.017
|
||||
-0.008 0.906 0.012 -0.015 -0.012
|
||||
-0.008 0.012 0.906 0.015 -0.012
|
||||
0.000 -0.015 0.015 0.969 0.000
|
||||
-0.017 -0.012 -0.012 0.000 0.906
|
||||
nsum = 14.8125853
|
||||
nsum = 14.8125687
|
||||
exit write_ns
|
||||
|
||||
------ SPIN UP ------------
|
||||
|
|
@ -634,130 +634,138 @@ nsum = 14.8125853
|
|||
|
||||
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
||||
|
||||
-13.6434 -6.5276 -1.7823 -1.7823 -0.2917 3.6747 3.6747 6.5193
|
||||
7.3546 7.3546 7.6453 8.9465 9.3987 9.3987 10.8292 10.8292
|
||||
11.1747 12.1062 12.1062 17.5276
|
||||
-13.6437 -6.5278 -1.7825 -1.7825 -0.2919 3.6749 3.6749 6.5198
|
||||
7.3548 7.3548 7.6453 8.9461 9.3986 9.3986 10.8291 10.8291
|
||||
11.1745 12.1059 12.1059 17.5276
|
||||
|
||||
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
||||
|
||||
-13.2668 -6.0078 -1.3680 -0.0985 1.6862 3.6992 4.3551 4.9140
|
||||
5.3581 6.2012 6.7608 8.1535 8.4318 8.7046 9.6565 9.9327
|
||||
10.8922 11.5357 17.0443 17.3998
|
||||
-13.2671 -6.0079 -1.3682 -0.0987 1.6861 3.6993 4.3553 4.9142
|
||||
5.3585 6.2014 6.7607 8.1533 8.4314 8.7044 9.6564 9.9325
|
||||
10.8920 11.5355 17.0443 17.3997
|
||||
|
||||
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
||||
|
||||
-13.2620 -5.9644 -1.4339 -0.0960 1.4910 4.1783 4.3512 4.7572
|
||||
5.0058 6.2581 6.7785 8.1766 8.8207 8.9779 9.3469 10.0976
|
||||
10.9537 11.6527 15.6543 16.6280
|
||||
-13.2623 -5.9645 -1.4341 -0.0962 1.4908 4.1784 4.3514 4.7577
|
||||
5.0059 6.2584 6.7783 8.1765 8.8205 8.9776 9.3467 10.0973
|
||||
10.9535 11.6525 15.6544 16.6279
|
||||
|
||||
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
||||
|
||||
-13.6883 -6.5116 -1.7783 -1.7783 0.0760 3.6799 3.6799 5.6388
|
||||
7.0916 7.3105 7.3105 9.4181 9.4181 9.8232 10.8378 10.8378
|
||||
12.0806 12.0806 13.0995 14.1959
|
||||
-13.6886 -6.5117 -1.7785 -1.7785 0.0758 3.6801 3.6801 5.6389
|
||||
7.0918 7.3107 7.3107 9.4180 9.4180 9.8228 10.8377 10.8377
|
||||
12.0803 12.0803 13.0993 14.1958
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
|
||||
|
||||
-13.6434 -6.5276 -1.7823 -1.7823 -0.2917 3.6747 3.6747 6.5194
|
||||
7.3546 7.3546 7.6453 8.9465 9.3987 9.3987 10.8292 10.8292
|
||||
11.1747 12.1062 12.1062 17.5276
|
||||
-13.6437 -6.5278 -1.7825 -1.7825 -0.2920 3.6747 3.6747 6.5196
|
||||
7.3546 7.3546 7.6452 8.9462 9.3986 9.3986 10.8292 10.8292
|
||||
11.1746 12.1061 12.1061 17.5276
|
||||
|
||||
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
|
||||
|
||||
-13.2668 -6.0078 -1.3680 -0.0985 1.6862 3.6992 4.3551 4.9140
|
||||
5.3581 6.2012 6.7608 8.1535 8.4318 8.7046 9.6565 9.9327
|
||||
10.8921 11.5356 17.0443 17.3998
|
||||
-13.2671 -6.0079 -1.3682 -0.0988 1.6860 3.6992 4.3552 4.9141
|
||||
5.3583 6.2012 6.7607 8.1534 8.4315 8.7045 9.6564 9.9325
|
||||
10.8922 11.5357 17.0443 17.3997
|
||||
|
||||
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
|
||||
|
||||
-13.2620 -5.9644 -1.4339 -0.0960 1.4910 4.1783 4.3512 4.7572
|
||||
5.0058 6.2582 6.7785 8.1766 8.8207 8.9779 9.3469 10.0976
|
||||
10.9536 11.6526 15.6543 16.6280
|
||||
-13.2623 -5.9645 -1.4341 -0.0963 1.4908 4.1782 4.3513 4.7575
|
||||
5.0058 6.2582 6.7783 8.1765 8.8206 8.9777 9.3468 10.0974
|
||||
10.9537 11.6527 15.6544 16.6279
|
||||
|
||||
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
|
||||
|
||||
-13.6883 -6.5116 -1.7783 -1.7783 0.0760 3.6799 3.6799 5.6388
|
||||
7.0916 7.3105 7.3105 9.4181 9.4181 9.8232 10.8378 10.8378
|
||||
12.0806 12.0806 13.0995 14.1959
|
||||
-13.6886 -6.5117 -1.7785 -1.7785 0.0758 3.6800 3.6800 5.6389
|
||||
7.0917 7.3105 7.3105 9.4180 9.4180 9.8229 10.8378 10.8378
|
||||
12.0805 12.0805 13.0993 14.1959
|
||||
|
||||
the Fermi energy is 9.4380 ev
|
||||
the Fermi energy is 9.4379 ev
|
||||
|
||||
! total energy = -173.91899188 Ry
|
||||
Harris-Foulkes estimate = -173.91899200 Ry
|
||||
estimated scf accuracy < 0.00000052 Ry
|
||||
! total energy = -173.91899185 Ry
|
||||
Harris-Foulkes estimate = -173.91899204 Ry
|
||||
estimated scf accuracy < 0.00000058 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -41.23776895 Ry
|
||||
hartree contribution = 47.34975518 Ry
|
||||
xc contribution = -66.06617324 Ry
|
||||
one-electron contribution = -41.23764643 Ry
|
||||
hartree contribution = 47.34956096 Ry
|
||||
xc contribution = -66.06611338 Ry
|
||||
ewald contribution = -114.37446642 Ry
|
||||
Hubbard energy = 0.41385169 Ry
|
||||
smearing contrib. (-TS) = -0.00419014 Ry
|
||||
Hubbard energy = 0.41386369 Ry
|
||||
smearing contrib. (-TS) = -0.00419026 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 4.37 Bohr mag/cell
|
||||
absolute magnetization = 4.36 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 22 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 1 force = -0.00000541 -0.00000541 -0.00000541
|
||||
atom 2 type 1 force = -0.00000596 -0.00000596 -0.00000596
|
||||
atom 3 type 2 force = -0.22229675 -0.22229675 -0.22229675
|
||||
atom 4 type 3 force = 0.22230812 0.22230812 0.22230812
|
||||
atom 1 type 1 force = 0.00003505 0.00003505 0.00003505
|
||||
atom 2 type 1 force = -0.00000103 -0.00000103 -0.00000103
|
||||
atom 3 type 2 force = -0.22239743 -0.22239743 -0.22239743
|
||||
atom 4 type 3 force = 0.22236341 0.22236341 0.22236341
|
||||
|
||||
Total force = 0.544528 Total SCF correction = 0.000411
|
||||
Total force = 0.544719 Total SCF correction = 0.000320
|
||||
|
||||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= 362.42
|
||||
0.00246371 -0.00139082 -0.00139082 362.42 -204.60 -204.60
|
||||
-0.00139082 0.00246371 -0.00139082 -204.60 362.42 -204.60
|
||||
-0.00139082 -0.00139082 0.00246371 -204.60 -204.60 362.42
|
||||
total stress (Ry/bohr**3) (kbar) P= 361.79
|
||||
0.00245937 -0.00139072 -0.00139072 361.79 -204.58 -204.58
|
||||
-0.00139072 0.00245937 -0.00139072 -204.58 361.79 -204.58
|
||||
-0.00139072 -0.00139072 0.00245937 -204.58 -204.58 361.79
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 33.72s CPU time, 34.29s wall time
|
||||
|
||||
init_run : 2.45s CPU
|
||||
electrons : 27.73s CPU
|
||||
forces : 0.58s CPU
|
||||
stress : 2.79s CPU
|
||||
init_run : 2.51s CPU 2.54s WALL ( 1 calls)
|
||||
electrons : 30.05s CPU 30.44s WALL ( 1 calls)
|
||||
forces : 0.57s CPU 0.57s WALL ( 1 calls)
|
||||
stress : 2.69s CPU 2.72s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.30s CPU
|
||||
potinit : 0.09s CPU
|
||||
wfcinit : 0.35s CPU 0.35s WALL ( 1 calls)
|
||||
potinit : 0.10s CPU 0.10s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 13.89s CPU ( 22 calls, 0.631 s avg)
|
||||
sum_band : 8.51s CPU ( 22 calls, 0.387 s avg)
|
||||
v_of_rho : 0.97s CPU ( 23 calls, 0.042 s avg)
|
||||
newd : 3.32s CPU ( 23 calls, 0.144 s avg)
|
||||
mix_rho : 0.43s CPU ( 22 calls, 0.019 s avg)
|
||||
c_bands : 16.03s CPU 16.15s WALL ( 22 calls)
|
||||
sum_band : 8.75s CPU 8.85s WALL ( 22 calls)
|
||||
v_of_rho : 0.97s CPU 0.99s WALL ( 23 calls)
|
||||
newd : 3.07s CPU 3.12s WALL ( 23 calls)
|
||||
mix_rho : 0.53s CPU 0.53s WALL ( 22 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.37s CPU ( 464 calls, 0.001 s avg)
|
||||
cegterg : 13.22s CPU ( 176 calls, 0.075 s avg)
|
||||
init_us_2 : 0.37s CPU 0.37s WALL ( 464 calls)
|
||||
cegterg : 15.37s CPU 15.41s WALL ( 176 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 11.89s CPU ( 432 calls, 0.028 s avg)
|
||||
s_psi : 0.35s CPU ( 520 calls, 0.001 s avg)
|
||||
g_psi : 0.11s CPU ( 248 calls, 0.000 s avg)
|
||||
cdiaghg : 0.32s CPU ( 424 calls, 0.001 s avg)
|
||||
h_psi : 14.08s CPU 14.09s WALL ( 432 calls)
|
||||
s_psi : 0.36s CPU 0.34s WALL ( 520 calls)
|
||||
g_psi : 0.11s CPU 0.11s WALL ( 248 calls)
|
||||
cdiaghg : 0.35s CPU 0.34s WALL ( 424 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.30s CPU ( 432 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.32s CPU 0.31s WALL ( 432 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.75s CPU ( 1296 calls, 0.001 s avg)
|
||||
cft3 : 1.09s CPU ( 347 calls, 0.003 s avg)
|
||||
cft3s : 11.26s CPU ( 18386 calls, 0.001 s avg)
|
||||
interpolate : 0.48s CPU ( 90 calls, 0.005 s avg)
|
||||
davcio : 0.01s CPU ( 1344 calls, 0.000 s avg)
|
||||
calbec : 0.74s CPU 0.74s WALL ( 1296 calls)
|
||||
fft : 1.69s CPU 1.68s WALL ( 391 calls)
|
||||
ffts : 0.12s CPU 0.12s WALL ( 90 calls)
|
||||
fftw : 13.88s CPU 13.83s WALL ( 18298 calls)
|
||||
interpolate : 0.61s CPU 0.62s WALL ( 90 calls)
|
||||
davcio : 0.00s CPU 0.16s WALL ( 1344 calls)
|
||||
|
||||
|
||||
PWSCF : 35.99s CPU 36.50s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40: 6 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:32:29
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:27
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file Ni.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 486b5e49e1c71bd4722d0acb33410094
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1
|
||||
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
|
||||
|
|
@ -112,9 +118,9 @@
|
|||
starting charge 9.99966, renormalised to 10.00000
|
||||
Starting wfc are 6 atomic + 3 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.84 secs
|
||||
total cpu time spent up to now is 0.86 secs
|
||||
|
||||
per-process dynamical memory: 7.6 Mb
|
||||
per-process dynamical memory: 8.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -122,7 +128,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 1.00E-02, avg # of iterations = 4.3
|
||||
|
||||
total cpu time spent up to now is 1.06 secs
|
||||
total cpu time spent up to now is 1.04 secs
|
||||
|
||||
total energy = -85.31475200 Ry
|
||||
Harris-Foulkes estimate = -85.36277020 Ry
|
||||
|
|
@ -135,7 +141,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 9.07E-03, avg # of iterations = 3.3
|
||||
|
||||
total cpu time spent up to now is 1.23 secs
|
||||
total cpu time spent up to now is 1.19 secs
|
||||
|
||||
total energy = -85.53307360 Ry
|
||||
Harris-Foulkes estimate = -85.84527890 Ry
|
||||
|
|
@ -148,7 +154,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 9.07E-03, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 1.40 secs
|
||||
total cpu time spent up to now is 1.34 secs
|
||||
|
||||
total energy = -85.70726735 Ry
|
||||
Harris-Foulkes estimate = -85.67604098 Ry
|
||||
|
|
@ -161,7 +167,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 4.53E-04, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 1.56 secs
|
||||
total cpu time spent up to now is 1.49 secs
|
||||
|
||||
total energy = -85.72319948 Ry
|
||||
Harris-Foulkes estimate = -85.72295677 Ry
|
||||
|
|
@ -174,7 +180,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 4.51E-06, avg # of iterations = 3.9
|
||||
|
||||
total cpu time spent up to now is 1.75 secs
|
||||
total cpu time spent up to now is 1.65 secs
|
||||
|
||||
total energy = -85.72335534 Ry
|
||||
Harris-Foulkes estimate = -85.72327120 Ry
|
||||
|
|
@ -187,7 +193,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 6.40E-07, avg # of iterations = 3.3
|
||||
|
||||
total cpu time spent up to now is 1.91 secs
|
||||
total cpu time spent up to now is 1.81 secs
|
||||
|
||||
total energy = -85.72339292 Ry
|
||||
Harris-Foulkes estimate = -85.72337741 Ry
|
||||
|
|
@ -200,7 +206,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 6.40E-07, avg # of iterations = 3.1
|
||||
|
||||
total cpu time spent up to now is 2.08 secs
|
||||
total cpu time spent up to now is 1.96 secs
|
||||
|
||||
total energy = -85.72339913 Ry
|
||||
Harris-Foulkes estimate = -85.72339226 Ry
|
||||
|
|
@ -213,7 +219,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 1.81E-07, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 2.25 secs
|
||||
total cpu time spent up to now is 2.10 secs
|
||||
|
||||
total energy = -85.72339935 Ry
|
||||
Harris-Foulkes estimate = -85.72339662 Ry
|
||||
|
|
@ -225,16 +231,8 @@
|
|||
iteration # 9 ecut= 24.00 Ry beta=0.70
|
||||
CG style diagonalization
|
||||
ethr = 5.47E-08, avg # of iterations = 3.0
|
||||
52 2.000000 -2.000000 -2.000000 0.485339E-02 -0.283610E-18
|
||||
53 2.000000 2.000000 -2.000000 0.485339E-02 0.154452E-17
|
||||
54 -2.000000 -2.000000 -2.000000 0.485339E-02 0.172342E-17
|
||||
55 2.000000 -2.000000 2.000000 0.485339E-02 0.294513E-17
|
||||
56 -2.000000 2.000000 -2.000000 0.485339E-02 -0.363798E-17
|
||||
57 2.000000 2.000000 2.000000 0.485339E-02 -0.249401E-17
|
||||
58 -2.000000 -2.000000 2.000000 0.485339E-02 -0.238742E-17
|
||||
59 -2.000000 2.000000 2.000000 0.485339E-02 -0.121733E-17
|
||||
|
||||
total cpu time spent up to now is 2.40 secs
|
||||
total cpu time spent up to now is 2.24 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -365,39 +363,47 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 2.50s CPU time, 2.62s wall time
|
||||
|
||||
init_run : 0.79s CPU
|
||||
electrons : 1.56s CPU
|
||||
init_run : 0.79s CPU 0.79s WALL ( 1 calls)
|
||||
electrons : 1.34s CPU 1.39s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.83s CPU ( 9 calls, 0.093 s avg)
|
||||
sum_band : 0.42s CPU ( 9 calls, 0.047 s avg)
|
||||
v_of_rho : 0.05s CPU ( 10 calls, 0.005 s avg)
|
||||
newd : 0.21s CPU ( 10 calls, 0.021 s avg)
|
||||
mix_rho : 0.02s CPU ( 9 calls, 0.002 s avg)
|
||||
c_bands : 0.69s CPU 0.71s WALL ( 9 calls)
|
||||
sum_band : 0.38s CPU 0.39s WALL ( 9 calls)
|
||||
v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls)
|
||||
newd : 0.19s CPU 0.19s WALL ( 10 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 9 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 380 calls, 0.000 s avg)
|
||||
ccgdiagg : 0.61s CPU ( 180 calls, 0.003 s avg)
|
||||
wfcrot : 0.24s CPU ( 180 calls, 0.001 s avg)
|
||||
init_us_2 : 0.02s CPU 0.03s WALL ( 380 calls)
|
||||
ccgdiagg : 0.51s CPU 0.53s WALL ( 180 calls)
|
||||
wfcrot : 0.18s CPU 0.19s WALL ( 180 calls)
|
||||
|
||||
Called by *cgdiagg:
|
||||
h_psi : 0.74s CPU ( 4110 calls, 0.000 s avg)
|
||||
s_psi : 0.03s CPU ( 8040 calls, 0.000 s avg)
|
||||
cdiaghg : 0.01s CPU ( 180 calls, 0.000 s avg)
|
||||
h_psi : 0.57s CPU 0.57s WALL ( 4110 calls)
|
||||
s_psi : 0.03s CPU 0.04s WALL ( 8040 calls)
|
||||
cdiaghg : 0.01s CPU 0.01s WALL ( 180 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.03s CPU ( 4110 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.03s CPU 0.03s WALL ( 4110 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.03s CPU ( 8220 calls, 0.000 s avg)
|
||||
cft3 : 0.05s CPU ( 142 calls, 0.000 s avg)
|
||||
cft3s : 0.63s CPU ( 12758 calls, 0.000 s avg)
|
||||
interpolate : 0.02s CPU ( 38 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 560 calls, 0.000 s avg)
|
||||
calbec : 0.05s CPU 0.04s WALL ( 8220 calls)
|
||||
fft : 0.05s CPU 0.05s WALL ( 160 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 38 calls)
|
||||
fftw : 0.42s CPU 0.41s WALL ( 12720 calls)
|
||||
interpolate : 0.01s CPU 0.02s WALL ( 38 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 560 calls)
|
||||
|
||||
|
||||
PWSCF : 2.28s CPU 2.39s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:30 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:32:42
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:30
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 TF mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file Ni.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 486b5e49e1c71bd4722d0acb33410094
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1
|
||||
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
|
||||
|
|
@ -113,9 +119,9 @@
|
|||
starting charge 9.99966, renormalised to 10.00000
|
||||
Starting wfc are 6 atomic + 3 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.85 secs
|
||||
total cpu time spent up to now is 0.86 secs
|
||||
|
||||
per-process dynamical memory: 7.6 Mb
|
||||
per-process dynamical memory: 8.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -123,7 +129,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.5
|
||||
|
||||
total cpu time spent up to now is 1.07 secs
|
||||
total cpu time spent up to now is 1.04 secs
|
||||
|
||||
total energy = -85.40636136 Ry
|
||||
Harris-Foulkes estimate = -85.36640314 Ry
|
||||
|
|
@ -136,7 +142,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.20E-03, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 1.21 secs
|
||||
total cpu time spent up to now is 1.17 secs
|
||||
|
||||
total energy = -85.67131568 Ry
|
||||
Harris-Foulkes estimate = -85.65088092 Ry
|
||||
|
|
@ -151,7 +157,7 @@
|
|||
|
||||
negative rho (up, down): 0.000E+00 0.455E-04
|
||||
|
||||
total cpu time spent up to now is 1.36 secs
|
||||
total cpu time spent up to now is 1.30 secs
|
||||
|
||||
total energy = -85.71627481 Ry
|
||||
Harris-Foulkes estimate = -85.69366610 Ry
|
||||
|
|
@ -164,7 +170,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.09E-04, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 1.50 secs
|
||||
total cpu time spent up to now is 1.43 secs
|
||||
|
||||
total energy = -85.72177120 Ry
|
||||
Harris-Foulkes estimate = -85.72136969 Ry
|
||||
|
|
@ -177,7 +183,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.22E-05, avg # of iterations = 1.6
|
||||
|
||||
total cpu time spent up to now is 1.65 secs
|
||||
total cpu time spent up to now is 1.57 secs
|
||||
|
||||
total energy = -85.72334260 Ry
|
||||
Harris-Foulkes estimate = -85.72338055 Ry
|
||||
|
|
@ -190,7 +196,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.99E-06, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 1.81 secs
|
||||
total cpu time spent up to now is 1.70 secs
|
||||
|
||||
total energy = -85.72339852 Ry
|
||||
Harris-Foulkes estimate = -85.72339641 Ry
|
||||
|
|
@ -202,16 +208,8 @@
|
|||
iteration # 7 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.50E-07, avg # of iterations = 1.4
|
||||
52 2.000000 -2.000000 -2.000000 0.485292E-02 -0.133664E-18
|
||||
53 2.000000 2.000000 -2.000000 0.485292E-02 0.168816E-17
|
||||
54 -2.000000 -2.000000 -2.000000 0.485292E-02 0.216538E-17
|
||||
55 2.000000 -2.000000 2.000000 0.485292E-02 0.150026E-17
|
||||
56 -2.000000 2.000000 -2.000000 0.485292E-02 -0.219997E-17
|
||||
57 2.000000 2.000000 2.000000 0.485292E-02 -0.266809E-17
|
||||
58 -2.000000 -2.000000 2.000000 0.485292E-02 -0.206657E-17
|
||||
59 -2.000000 2.000000 2.000000 0.485292E-02 -0.139436E-17
|
||||
|
||||
total cpu time spent up to now is 1.95 secs
|
||||
total cpu time spent up to now is 1.83 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -342,39 +340,47 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 2.05s CPU time, 2.11s wall time
|
||||
|
||||
init_run : 0.79s CPU
|
||||
electrons : 1.09s CPU
|
||||
init_run : 0.79s CPU 0.79s WALL ( 1 calls)
|
||||
electrons : 0.95s CPU 0.97s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.54s CPU ( 7 calls, 0.077 s avg)
|
||||
sum_band : 0.33s CPU ( 7 calls, 0.047 s avg)
|
||||
v_of_rho : 0.04s CPU ( 8 calls, 0.005 s avg)
|
||||
newd : 0.16s CPU ( 8 calls, 0.020 s avg)
|
||||
mix_rho : 0.01s CPU ( 7 calls, 0.002 s avg)
|
||||
c_bands : 0.45s CPU 0.45s WALL ( 7 calls)
|
||||
sum_band : 0.28s CPU 0.30s WALL ( 7 calls)
|
||||
v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls)
|
||||
newd : 0.15s CPU 0.15s WALL ( 8 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 300 calls, 0.000 s avg)
|
||||
cegterg : 0.49s CPU ( 140 calls, 0.003 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 300 calls)
|
||||
cegterg : 0.41s CPU 0.41s WALL ( 140 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.39s CPU ( 413 calls, 0.001 s avg)
|
||||
s_psi : 0.02s CPU ( 413 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 253 calls, 0.000 s avg)
|
||||
cdiaghg : 0.07s CPU ( 393 calls, 0.000 s avg)
|
||||
h_psi : 0.29s CPU 0.29s WALL ( 413 calls)
|
||||
s_psi : 0.01s CPU 0.01s WALL ( 413 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 253 calls)
|
||||
cdiaghg : 0.07s CPU 0.07s WALL ( 393 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 413 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 413 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU ( 553 calls, 0.000 s avg)
|
||||
cft3 : 0.04s CPU ( 112 calls, 0.000 s avg)
|
||||
cft3s : 0.36s CPU ( 7260 calls, 0.000 s avg)
|
||||
interpolate : 0.01s CPU ( 30 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 440 calls, 0.000 s avg)
|
||||
calbec : 0.01s CPU 0.02s WALL ( 553 calls)
|
||||
fft : 0.04s CPU 0.04s WALL ( 126 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
fftw : 0.21s CPU 0.23s WALL ( 7230 calls)
|
||||
interpolate : 0.01s CPU 0.01s WALL ( 30 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 440 calls)
|
||||
|
||||
|
||||
PWSCF : 1.88s CPU 1.95s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:31 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:32:37
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:32
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 local-TF mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file Ni.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 486b5e49e1c71bd4722d0acb33410094
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1
|
||||
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
|
||||
|
|
@ -113,9 +119,9 @@
|
|||
starting charge 9.99966, renormalised to 10.00000
|
||||
Starting wfc are 6 atomic + 3 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.87 secs
|
||||
total cpu time spent up to now is 0.88 secs
|
||||
|
||||
per-process dynamical memory: 7.6 Mb
|
||||
per-process dynamical memory: 8.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -123,7 +129,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.5
|
||||
|
||||
total cpu time spent up to now is 1.08 secs
|
||||
total cpu time spent up to now is 1.07 secs
|
||||
|
||||
total energy = -85.43798053 Ry
|
||||
Harris-Foulkes estimate = -85.36640314 Ry
|
||||
|
|
@ -136,7 +142,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.20E-03, avg # of iterations = 1.1
|
||||
|
||||
total cpu time spent up to now is 1.22 secs
|
||||
total cpu time spent up to now is 1.20 secs
|
||||
|
||||
total energy = -85.68728704 Ry
|
||||
Harris-Foulkes estimate = -85.63182716 Ry
|
||||
|
|
@ -151,7 +157,7 @@
|
|||
|
||||
negative rho (up, down): 0.000E+00 0.750E-04
|
||||
|
||||
total cpu time spent up to now is 1.37 secs
|
||||
total cpu time spent up to now is 1.34 secs
|
||||
|
||||
total energy = -85.71486528 Ry
|
||||
Harris-Foulkes estimate = -85.70014117 Ry
|
||||
|
|
@ -164,7 +170,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.87E-04, avg # of iterations = 1.4
|
||||
|
||||
total cpu time spent up to now is 1.52 secs
|
||||
total cpu time spent up to now is 1.47 secs
|
||||
|
||||
total energy = -85.71856129 Ry
|
||||
Harris-Foulkes estimate = -85.72065420 Ry
|
||||
|
|
@ -177,7 +183,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.36E-05, avg # of iterations = 1.8
|
||||
|
||||
total cpu time spent up to now is 1.67 secs
|
||||
total cpu time spent up to now is 1.61 secs
|
||||
|
||||
total energy = -85.72321988 Ry
|
||||
Harris-Foulkes estimate = -85.72364817 Ry
|
||||
|
|
@ -190,7 +196,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.07E-05, avg # of iterations = 1.4
|
||||
|
||||
total cpu time spent up to now is 1.83 secs
|
||||
total cpu time spent up to now is 1.74 secs
|
||||
|
||||
total energy = -85.72339828 Ry
|
||||
Harris-Foulkes estimate = -85.72339573 Ry
|
||||
|
|
@ -202,16 +208,8 @@
|
|||
iteration # 7 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.13E-08, avg # of iterations = 2.0
|
||||
52 2.000000 -2.000000 -2.000000 0.485376E-02 -0.369306E-18
|
||||
53 2.000000 2.000000 -2.000000 0.485376E-02 0.188291E-17
|
||||
54 -2.000000 -2.000000 -2.000000 0.485376E-02 0.205083E-17
|
||||
55 2.000000 -2.000000 2.000000 0.485376E-02 0.153607E-17
|
||||
56 -2.000000 2.000000 -2.000000 0.485376E-02 -0.203523E-17
|
||||
57 2.000000 2.000000 2.000000 0.485376E-02 -0.265601E-17
|
||||
58 -2.000000 -2.000000 2.000000 0.485376E-02 -0.208722E-17
|
||||
59 -2.000000 2.000000 2.000000 0.485376E-02 -0.130258E-17
|
||||
|
||||
total cpu time spent up to now is 1.98 secs
|
||||
total cpu time spent up to now is 1.88 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -342,39 +340,47 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 2.09s CPU time, 2.14s wall time
|
||||
|
||||
init_run : 0.79s CPU
|
||||
electrons : 1.12s CPU
|
||||
init_run : 0.82s CPU 0.82s WALL ( 1 calls)
|
||||
electrons : 0.97s CPU 1.00s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.55s CPU ( 7 calls, 0.078 s avg)
|
||||
sum_band : 0.33s CPU ( 7 calls, 0.048 s avg)
|
||||
v_of_rho : 0.04s CPU ( 8 calls, 0.005 s avg)
|
||||
newd : 0.16s CPU ( 8 calls, 0.020 s avg)
|
||||
mix_rho : 0.03s CPU ( 7 calls, 0.004 s avg)
|
||||
c_bands : 0.46s CPU 0.47s WALL ( 7 calls)
|
||||
sum_band : 0.29s CPU 0.30s WALL ( 7 calls)
|
||||
v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls)
|
||||
newd : 0.15s CPU 0.15s WALL ( 8 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 300 calls, 0.000 s avg)
|
||||
cegterg : 0.51s CPU ( 140 calls, 0.004 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 300 calls)
|
||||
cegterg : 0.42s CPU 0.42s WALL ( 140 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.40s CPU ( 423 calls, 0.001 s avg)
|
||||
s_psi : 0.01s CPU ( 423 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 263 calls, 0.000 s avg)
|
||||
cdiaghg : 0.06s CPU ( 403 calls, 0.000 s avg)
|
||||
h_psi : 0.30s CPU 0.30s WALL ( 423 calls)
|
||||
s_psi : 0.01s CPU 0.01s WALL ( 423 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 263 calls)
|
||||
cdiaghg : 0.08s CPU 0.08s WALL ( 403 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 423 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 423 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU ( 563 calls, 0.000 s avg)
|
||||
cft3 : 0.04s CPU ( 112 calls, 0.000 s avg)
|
||||
cft3s : 0.37s CPU ( 7468 calls, 0.000 s avg)
|
||||
interpolate : 0.01s CPU ( 30 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 440 calls, 0.000 s avg)
|
||||
calbec : 0.01s CPU 0.02s WALL ( 563 calls)
|
||||
fft : 0.05s CPU 0.04s WALL ( 126 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 130 calls)
|
||||
fftw : 0.24s CPU 0.24s WALL ( 7338 calls)
|
||||
interpolate : 0.01s CPU 0.01s WALL ( 30 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 440 calls)
|
||||
|
||||
|
||||
PWSCF : 1.95s CPU 2.00s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:34 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:32:40
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:34
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 4 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file Ni.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 486b5e49e1c71bd4722d0acb33410094
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1
|
||||
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
|
||||
|
|
@ -113,9 +119,9 @@
|
|||
starting charge 9.99966, renormalised to 10.00000
|
||||
Starting wfc are 6 atomic + 3 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.85 secs
|
||||
total cpu time spent up to now is 0.86 secs
|
||||
|
||||
per-process dynamical memory: 7.6 Mb
|
||||
per-process dynamical memory: 8.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -123,7 +129,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.5
|
||||
|
||||
total cpu time spent up to now is 1.06 secs
|
||||
total cpu time spent up to now is 1.05 secs
|
||||
|
||||
total energy = -85.30555924 Ry
|
||||
Harris-Foulkes estimate = -85.36640314 Ry
|
||||
|
|
@ -136,7 +142,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.20E-03, avg # of iterations = 1.9
|
||||
|
||||
total cpu time spent up to now is 1.21 secs
|
||||
total cpu time spent up to now is 1.20 secs
|
||||
|
||||
total energy = -85.52433182 Ry
|
||||
Harris-Foulkes estimate = -85.85735982 Ry
|
||||
|
|
@ -149,7 +155,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.20E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 1.36 secs
|
||||
total cpu time spent up to now is 1.33 secs
|
||||
|
||||
total energy = -85.70688770 Ry
|
||||
Harris-Foulkes estimate = -85.67488439 Ry
|
||||
|
|
@ -162,7 +168,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.60E-04, avg # of iterations = 1.1
|
||||
|
||||
total cpu time spent up to now is 1.50 secs
|
||||
total cpu time spent up to now is 1.47 secs
|
||||
|
||||
total energy = -85.72318398 Ry
|
||||
Harris-Foulkes estimate = -85.72298378 Ry
|
||||
|
|
@ -175,7 +181,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.35E-06, avg # of iterations = 2.8
|
||||
|
||||
total cpu time spent up to now is 1.67 secs
|
||||
total cpu time spent up to now is 1.62 secs
|
||||
|
||||
total energy = -85.72334924 Ry
|
||||
Harris-Foulkes estimate = -85.72327578 Ry
|
||||
|
|
@ -188,7 +194,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.05E-07, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 1.82 secs
|
||||
total cpu time spent up to now is 1.77 secs
|
||||
|
||||
total energy = -85.72339524 Ry
|
||||
Harris-Foulkes estimate = -85.72337220 Ry
|
||||
|
|
@ -201,9 +207,9 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.05E-07, avg # of iterations = 1.3
|
||||
|
||||
total cpu time spent up to now is 1.97 secs
|
||||
total cpu time spent up to now is 1.90 secs
|
||||
|
||||
total energy = -85.72340017 Ry
|
||||
total energy = -85.72340016 Ry
|
||||
Harris-Foulkes estimate = -85.72339263 Ry
|
||||
estimated scf accuracy < 0.00001533 Ry
|
||||
|
||||
|
|
@ -213,16 +219,8 @@
|
|||
iteration # 8 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.53E-07, avg # of iterations = 1.0
|
||||
52 2.000000 -2.000000 -2.000000 0.485313E-02 0.197352E-18
|
||||
53 2.000000 2.000000 -2.000000 0.485313E-02 0.175613E-17
|
||||
54 -2.000000 -2.000000 -2.000000 0.485313E-02 0.146820E-17
|
||||
55 2.000000 -2.000000 2.000000 0.485313E-02 0.156281E-17
|
||||
56 -2.000000 2.000000 -2.000000 0.485313E-02 -0.233058E-17
|
||||
57 2.000000 2.000000 2.000000 0.485313E-02 -0.211742E-17
|
||||
58 -2.000000 -2.000000 2.000000 0.485313E-02 -0.236078E-17
|
||||
59 -2.000000 2.000000 2.000000 0.485313E-02 -0.164818E-17
|
||||
|
||||
total cpu time spent up to now is 2.11 secs
|
||||
total cpu time spent up to now is 2.03 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -342,7 +340,7 @@
|
|||
|
||||
one-electron contribution = 0.30275565 Ry
|
||||
hartree contribution = 14.33600006 Ry
|
||||
xc contribution = -29.60814225 Ry
|
||||
xc contribution = -29.60814224 Ry
|
||||
ewald contribution = -70.75404435 Ry
|
||||
smearing contrib. (-TS) = 0.00003190 Ry
|
||||
|
||||
|
|
@ -353,39 +351,47 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 2.21s CPU time, 2.27s wall time
|
||||
|
||||
init_run : 0.79s CPU
|
||||
electrons : 1.26s CPU
|
||||
init_run : 0.79s CPU 0.79s WALL ( 1 calls)
|
||||
electrons : 1.12s CPU 1.17s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.63s CPU ( 8 calls, 0.078 s avg)
|
||||
sum_band : 0.38s CPU ( 8 calls, 0.048 s avg)
|
||||
v_of_rho : 0.04s CPU ( 9 calls, 0.005 s avg)
|
||||
newd : 0.18s CPU ( 9 calls, 0.020 s avg)
|
||||
mix_rho : 0.01s CPU ( 8 calls, 0.002 s avg)
|
||||
c_bands : 0.56s CPU 0.57s WALL ( 8 calls)
|
||||
sum_band : 0.33s CPU 0.34s WALL ( 8 calls)
|
||||
v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls)
|
||||
newd : 0.16s CPU 0.17s WALL ( 9 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 8 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 340 calls, 0.000 s avg)
|
||||
cegterg : 0.58s CPU ( 160 calls, 0.004 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 340 calls)
|
||||
cegterg : 0.51s CPU 0.52s WALL ( 160 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.45s CPU ( 481 calls, 0.001 s avg)
|
||||
s_psi : 0.01s CPU ( 481 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 301 calls, 0.000 s avg)
|
||||
cdiaghg : 0.08s CPU ( 461 calls, 0.000 s avg)
|
||||
h_psi : 0.37s CPU 0.38s WALL ( 481 calls)
|
||||
s_psi : 0.01s CPU 0.01s WALL ( 481 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 301 calls)
|
||||
cdiaghg : 0.08s CPU 0.09s WALL ( 461 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 481 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 481 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.02s CPU ( 641 calls, 0.000 s avg)
|
||||
cft3 : 0.04s CPU ( 127 calls, 0.000 s avg)
|
||||
cft3s : 0.41s CPU ( 8404 calls, 0.000 s avg)
|
||||
interpolate : 0.02s CPU ( 34 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 500 calls, 0.000 s avg)
|
||||
calbec : 0.02s CPU 0.02s WALL ( 641 calls)
|
||||
fft : 0.05s CPU 0.05s WALL ( 143 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 34 calls)
|
||||
fftw : 0.31s CPU 0.31s WALL ( 8370 calls)
|
||||
interpolate : 0.01s CPU 0.02s WALL ( 34 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 500 calls)
|
||||
|
||||
|
||||
PWSCF : 2.07s CPU 2.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:36 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:32:44
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:36
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file Ni.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 486b5e49e1c71bd4722d0acb33410094
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1
|
||||
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
|
||||
|
|
@ -115,7 +121,7 @@
|
|||
|
||||
total cpu time spent up to now is 0.86 secs
|
||||
|
||||
per-process dynamical memory: 7.6 Mb
|
||||
per-process dynamical memory: 8.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -123,7 +129,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.4
|
||||
|
||||
total cpu time spent up to now is 1.09 secs
|
||||
total cpu time spent up to now is 1.07 secs
|
||||
|
||||
total energy = -85.36100764 Ry
|
||||
Harris-Foulkes estimate = -85.65775224 Ry
|
||||
|
|
@ -136,7 +142,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.62E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.26 secs
|
||||
total cpu time spent up to now is 1.22 secs
|
||||
|
||||
total energy = -85.50364204 Ry
|
||||
Harris-Foulkes estimate = -85.68883154 Ry
|
||||
|
|
@ -149,7 +155,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.46E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 1.42 secs
|
||||
total cpu time spent up to now is 1.36 secs
|
||||
|
||||
total energy = -85.57763781 Ry
|
||||
Harris-Foulkes estimate = -85.57534556 Ry
|
||||
|
|
@ -162,7 +168,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.35E-05, avg # of iterations = 1.9
|
||||
|
||||
total cpu time spent up to now is 1.58 secs
|
||||
total cpu time spent up to now is 1.51 secs
|
||||
|
||||
total energy = -85.57808381 Ry
|
||||
Harris-Foulkes estimate = -85.57822591 Ry
|
||||
|
|
@ -175,7 +181,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.16E-06, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 1.74 secs
|
||||
total cpu time spent up to now is 1.65 secs
|
||||
|
||||
total energy = -85.57814925 Ry
|
||||
Harris-Foulkes estimate = -85.57814691 Ry
|
||||
|
|
@ -187,16 +193,8 @@
|
|||
iteration # 6 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.14E-08, avg # of iterations = 2.6
|
||||
52 2.000000 -2.000000 -2.000000 0.547896E-02 0.138783E-18
|
||||
53 2.000000 2.000000 -2.000000 0.547896E-02 0.232645E-17
|
||||
54 -2.000000 -2.000000 -2.000000 0.547896E-02 0.153728E-17
|
||||
55 2.000000 -2.000000 2.000000 0.547896E-02 0.408722E-17
|
||||
56 -2.000000 2.000000 -2.000000 0.547896E-02 -0.454747E-17
|
||||
57 2.000000 2.000000 2.000000 0.547896E-02 -0.255296E-17
|
||||
58 -2.000000 -2.000000 2.000000 0.547896E-02 -0.279265E-17
|
||||
59 -2.000000 2.000000 2.000000 0.547896E-02 -0.175405E-17
|
||||
|
||||
total cpu time spent up to now is 1.91 secs
|
||||
total cpu time spent up to now is 1.80 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -327,39 +325,47 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 2.01s CPU time, 2.06s wall time
|
||||
|
||||
init_run : 0.80s CPU
|
||||
electrons : 1.05s CPU
|
||||
init_run : 0.79s CPU 0.79s WALL ( 1 calls)
|
||||
electrons : 0.91s CPU 0.94s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.57s CPU ( 6 calls, 0.094 s avg)
|
||||
sum_band : 0.29s CPU ( 6 calls, 0.049 s avg)
|
||||
v_of_rho : 0.04s CPU ( 7 calls, 0.005 s avg)
|
||||
newd : 0.14s CPU ( 7 calls, 0.021 s avg)
|
||||
mix_rho : 0.01s CPU ( 6 calls, 0.002 s avg)
|
||||
c_bands : 0.48s CPU 0.49s WALL ( 6 calls)
|
||||
sum_band : 0.25s CPU 0.26s WALL ( 6 calls)
|
||||
v_of_rho : 0.03s CPU 0.04s WALL ( 7 calls)
|
||||
newd : 0.13s CPU 0.14s WALL ( 7 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 260 calls, 0.000 s avg)
|
||||
cegterg : 0.54s CPU ( 120 calls, 0.004 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 260 calls)
|
||||
cegterg : 0.44s CPU 0.45s WALL ( 120 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.39s CPU ( 409 calls, 0.001 s avg)
|
||||
s_psi : 0.01s CPU ( 409 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 269 calls, 0.000 s avg)
|
||||
cdiaghg : 0.10s CPU ( 389 calls, 0.000 s avg)
|
||||
h_psi : 0.30s CPU 0.30s WALL ( 409 calls)
|
||||
s_psi : 0.01s CPU 0.01s WALL ( 409 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 269 calls)
|
||||
cdiaghg : 0.09s CPU 0.10s WALL ( 389 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 409 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.02s CPU 0.01s WALL ( 409 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU ( 529 calls, 0.000 s avg)
|
||||
cft3 : 0.04s CPU ( 97 calls, 0.000 s avg)
|
||||
cft3s : 0.35s CPU ( 7466 calls, 0.000 s avg)
|
||||
interpolate : 0.01s CPU ( 26 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 380 calls, 0.000 s avg)
|
||||
calbec : 0.01s CPU 0.01s WALL ( 529 calls)
|
||||
fft : 0.03s CPU 0.04s WALL ( 109 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
fftw : 0.23s CPU 0.24s WALL ( 7440 calls)
|
||||
interpolate : 0.01s CPU 0.01s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 380 calls)
|
||||
|
||||
|
||||
PWSCF : 1.85s CPU 1.92s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:38 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:32:46
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:38
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file Ni.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 486b5e49e1c71bd4722d0acb33410094
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1
|
||||
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
|
||||
|
|
@ -113,9 +119,9 @@
|
|||
starting charge 9.99966, renormalised to 10.00000
|
||||
Starting wfc are 6 atomic + 4 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.84 secs
|
||||
total cpu time spent up to now is 0.87 secs
|
||||
|
||||
per-process dynamical memory: 7.6 Mb
|
||||
per-process dynamical memory: 8.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -123,7 +129,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.4
|
||||
|
||||
total cpu time spent up to now is 1.07 secs
|
||||
total cpu time spent up to now is 1.08 secs
|
||||
|
||||
total energy = -85.36100764 Ry
|
||||
Harris-Foulkes estimate = -85.65775224 Ry
|
||||
|
|
@ -136,7 +142,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.62E-03, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.25 secs
|
||||
total cpu time spent up to now is 1.23 secs
|
||||
|
||||
total energy = -85.50364204 Ry
|
||||
Harris-Foulkes estimate = -85.68883154 Ry
|
||||
|
|
@ -149,7 +155,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.46E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 1.40 secs
|
||||
total cpu time spent up to now is 1.37 secs
|
||||
|
||||
total energy = -85.57763781 Ry
|
||||
Harris-Foulkes estimate = -85.57534556 Ry
|
||||
|
|
@ -162,7 +168,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.35E-05, avg # of iterations = 1.9
|
||||
|
||||
total cpu time spent up to now is 1.57 secs
|
||||
total cpu time spent up to now is 1.51 secs
|
||||
|
||||
total energy = -85.57808381 Ry
|
||||
Harris-Foulkes estimate = -85.57822591 Ry
|
||||
|
|
@ -175,7 +181,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.16E-06, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 1.73 secs
|
||||
total cpu time spent up to now is 1.66 secs
|
||||
|
||||
total energy = -85.57814925 Ry
|
||||
Harris-Foulkes estimate = -85.57814691 Ry
|
||||
|
|
@ -187,16 +193,8 @@
|
|||
iteration # 6 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.14E-08, avg # of iterations = 2.6
|
||||
52 2.000000 -2.000000 -2.000000 0.547896E-02 0.138783E-18
|
||||
53 2.000000 2.000000 -2.000000 0.547896E-02 0.232645E-17
|
||||
54 -2.000000 -2.000000 -2.000000 0.547896E-02 0.153728E-17
|
||||
55 2.000000 -2.000000 2.000000 0.547896E-02 0.408722E-17
|
||||
56 -2.000000 2.000000 -2.000000 0.547896E-02 -0.454747E-17
|
||||
57 2.000000 2.000000 2.000000 0.547896E-02 -0.255296E-17
|
||||
58 -2.000000 -2.000000 2.000000 0.547896E-02 -0.279265E-17
|
||||
59 -2.000000 2.000000 2.000000 0.547896E-02 -0.175405E-17
|
||||
|
||||
total cpu time spent up to now is 1.90 secs
|
||||
total cpu time spent up to now is 1.81 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -327,39 +325,47 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 2.00s CPU time, 2.05s wall time
|
||||
|
||||
init_run : 0.79s CPU
|
||||
electrons : 1.05s CPU
|
||||
init_run : 0.79s CPU 0.80s WALL ( 1 calls)
|
||||
electrons : 0.91s CPU 0.94s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.57s CPU ( 6 calls, 0.094 s avg)
|
||||
sum_band : 0.29s CPU ( 6 calls, 0.049 s avg)
|
||||
v_of_rho : 0.04s CPU ( 7 calls, 0.005 s avg)
|
||||
newd : 0.15s CPU ( 7 calls, 0.021 s avg)
|
||||
mix_rho : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
c_bands : 0.48s CPU 0.49s WALL ( 6 calls)
|
||||
sum_band : 0.25s CPU 0.26s WALL ( 6 calls)
|
||||
v_of_rho : 0.03s CPU 0.03s WALL ( 7 calls)
|
||||
newd : 0.13s CPU 0.14s WALL ( 7 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 260 calls, 0.000 s avg)
|
||||
cegterg : 0.52s CPU ( 120 calls, 0.004 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 260 calls)
|
||||
cegterg : 0.44s CPU 0.45s WALL ( 120 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.39s CPU ( 409 calls, 0.001 s avg)
|
||||
s_psi : 0.01s CPU ( 409 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 269 calls, 0.000 s avg)
|
||||
cdiaghg : 0.09s CPU ( 389 calls, 0.000 s avg)
|
||||
h_psi : 0.30s CPU 0.31s WALL ( 409 calls)
|
||||
s_psi : 0.01s CPU 0.01s WALL ( 409 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 269 calls)
|
||||
cdiaghg : 0.09s CPU 0.10s WALL ( 389 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 409 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.01s WALL ( 409 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.02s CPU ( 529 calls, 0.000 s avg)
|
||||
cft3 : 0.03s CPU ( 97 calls, 0.000 s avg)
|
||||
cft3s : 0.35s CPU ( 7466 calls, 0.000 s avg)
|
||||
interpolate : 0.01s CPU ( 26 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 380 calls, 0.000 s avg)
|
||||
calbec : 0.02s CPU 0.01s WALL ( 529 calls)
|
||||
fft : 0.03s CPU 0.04s WALL ( 109 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
fftw : 0.24s CPU 0.24s WALL ( 7440 calls)
|
||||
interpolate : 0.01s CPU 0.01s WALL ( 26 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 380 calls)
|
||||
|
||||
|
||||
PWSCF : 1.87s CPU 1.93s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:40 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
114
tests/lsda.ref
114
tests/lsda.ref
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:32:31
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:40
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,14 +29,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -41,6 +46,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Ni read from file Ni.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 486b5e49e1c71bd4722d0acb33410094
|
||||
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1203 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 20 gaussian broad. (Ry)= 0.0200 ngauss = -1
|
||||
number of k points= 20 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0312500
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.0937500
|
||||
|
|
@ -113,9 +119,9 @@
|
|||
starting charge 9.99966, renormalised to 10.00000
|
||||
Starting wfc are 6 atomic + 3 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.85 secs
|
||||
total cpu time spent up to now is 0.86 secs
|
||||
|
||||
per-process dynamical memory: 7.6 Mb
|
||||
per-process dynamical memory: 8.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -123,7 +129,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 4.5
|
||||
|
||||
total cpu time spent up to now is 1.06 secs
|
||||
total cpu time spent up to now is 1.05 secs
|
||||
|
||||
total energy = -85.30555924 Ry
|
||||
Harris-Foulkes estimate = -85.36640314 Ry
|
||||
|
|
@ -136,7 +142,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.20E-03, avg # of iterations = 1.9
|
||||
|
||||
total cpu time spent up to now is 1.21 secs
|
||||
total cpu time spent up to now is 1.19 secs
|
||||
|
||||
total energy = -85.52433182 Ry
|
||||
Harris-Foulkes estimate = -85.85735982 Ry
|
||||
|
|
@ -149,7 +155,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.20E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 1.36 secs
|
||||
total cpu time spent up to now is 1.31 secs
|
||||
|
||||
total energy = -85.70688770 Ry
|
||||
Harris-Foulkes estimate = -85.67488439 Ry
|
||||
|
|
@ -162,7 +168,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.60E-04, avg # of iterations = 1.1
|
||||
|
||||
total cpu time spent up to now is 1.50 secs
|
||||
total cpu time spent up to now is 1.44 secs
|
||||
|
||||
total energy = -85.72318398 Ry
|
||||
Harris-Foulkes estimate = -85.72298378 Ry
|
||||
|
|
@ -175,7 +181,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.35E-06, avg # of iterations = 2.8
|
||||
|
||||
total cpu time spent up to now is 1.67 secs
|
||||
total cpu time spent up to now is 1.59 secs
|
||||
|
||||
total energy = -85.72334924 Ry
|
||||
Harris-Foulkes estimate = -85.72327578 Ry
|
||||
|
|
@ -188,7 +194,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.05E-07, avg # of iterations = 1.5
|
||||
|
||||
total cpu time spent up to now is 1.83 secs
|
||||
total cpu time spent up to now is 1.73 secs
|
||||
|
||||
total energy = -85.72339412 Ry
|
||||
Harris-Foulkes estimate = -85.72337220 Ry
|
||||
|
|
@ -201,7 +207,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.05E-07, avg # of iterations = 1.3
|
||||
|
||||
total cpu time spent up to now is 1.98 secs
|
||||
total cpu time spent up to now is 1.86 secs
|
||||
|
||||
total energy = -85.72339802 Ry
|
||||
Harris-Foulkes estimate = -85.72339154 Ry
|
||||
|
|
@ -214,7 +220,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.88E-07, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 2.12 secs
|
||||
total cpu time spent up to now is 2.00 secs
|
||||
|
||||
total energy = -85.72339966 Ry
|
||||
Harris-Foulkes estimate = -85.72339429 Ry
|
||||
|
|
@ -227,7 +233,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.10E-07, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 2.27 secs
|
||||
total cpu time spent up to now is 2.13 secs
|
||||
|
||||
total energy = -85.72339901 Ry
|
||||
Harris-Foulkes estimate = -85.72339901 Ry
|
||||
|
|
@ -240,7 +246,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.72E-11, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 2.43 secs
|
||||
total cpu time spent up to now is 2.28 secs
|
||||
|
||||
total energy = -85.72339901 Ry
|
||||
Harris-Foulkes estimate = -85.72339901 Ry
|
||||
|
|
@ -253,7 +259,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.02E-11, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 2.58 secs
|
||||
total cpu time spent up to now is 2.41 secs
|
||||
|
||||
total energy = -85.72339901 Ry
|
||||
Harris-Foulkes estimate = -85.72339901 Ry
|
||||
|
|
@ -265,16 +271,8 @@
|
|||
iteration # 12 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.58E-12, avg # of iterations = 1.0
|
||||
52 2.000000 -2.000000 -2.000000 0.485326E-02 -0.158051E-18
|
||||
53 2.000000 2.000000 -2.000000 0.485326E-02 0.148721E-17
|
||||
54 -2.000000 -2.000000 -2.000000 0.485326E-02 0.166454E-17
|
||||
55 2.000000 -2.000000 2.000000 0.485326E-02 0.683530E-18
|
||||
56 -2.000000 2.000000 -2.000000 0.485326E-02 -0.108002E-17
|
||||
57 2.000000 2.000000 2.000000 0.485326E-02 -0.232491E-17
|
||||
58 -2.000000 -2.000000 2.000000 0.485326E-02 -0.219291E-17
|
||||
59 -2.000000 2.000000 2.000000 0.485326E-02 -0.135325E-17
|
||||
|
||||
total cpu time spent up to now is 2.72 secs
|
||||
total cpu time spent up to now is 2.53 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -414,40 +412,48 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 3.10s CPU time, 3.18s wall time
|
||||
|
||||
init_run : 0.79s CPU
|
||||
electrons : 1.87s CPU
|
||||
stress : 0.28s CPU
|
||||
init_run : 0.79s CPU 0.79s WALL ( 1 calls)
|
||||
electrons : 1.62s CPU 1.67s WALL ( 1 calls)
|
||||
stress : 0.26s CPU 0.26s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.91s CPU ( 12 calls, 0.076 s avg)
|
||||
sum_band : 0.57s CPU ( 12 calls, 0.047 s avg)
|
||||
v_of_rho : 0.06s CPU ( 13 calls, 0.005 s avg)
|
||||
newd : 0.27s CPU ( 13 calls, 0.020 s avg)
|
||||
mix_rho : 0.02s CPU ( 12 calls, 0.002 s avg)
|
||||
c_bands : 0.75s CPU 0.77s WALL ( 12 calls)
|
||||
sum_band : 0.50s CPU 0.51s WALL ( 12 calls)
|
||||
v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls)
|
||||
newd : 0.24s CPU 0.25s WALL ( 13 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.03s CPU ( 520 calls, 0.000 s avg)
|
||||
cegterg : 0.84s CPU ( 240 calls, 0.004 s avg)
|
||||
init_us_2 : 0.04s CPU 0.03s WALL ( 520 calls)
|
||||
cegterg : 0.68s CPU 0.69s WALL ( 240 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.64s CPU ( 675 calls, 0.001 s avg)
|
||||
s_psi : 0.02s CPU ( 675 calls, 0.000 s avg)
|
||||
g_psi : 0.02s CPU ( 415 calls, 0.000 s avg)
|
||||
cdiaghg : 0.10s CPU ( 655 calls, 0.000 s avg)
|
||||
h_psi : 0.48s CPU 0.49s WALL ( 675 calls)
|
||||
s_psi : 0.02s CPU 0.02s WALL ( 675 calls)
|
||||
g_psi : 0.02s CPU 0.01s WALL ( 415 calls)
|
||||
cdiaghg : 0.11s CPU 0.12s WALL ( 655 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.02s CPU ( 675 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.03s CPU 0.02s WALL ( 675 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.03s CPU ( 935 calls, 0.000 s avg)
|
||||
cft3 : 0.06s CPU ( 192 calls, 0.000 s avg)
|
||||
cft3s : 0.60s CPU ( 12210 calls, 0.000 s avg)
|
||||
interpolate : 0.02s CPU ( 50 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 760 calls, 0.000 s avg)
|
||||
calbec : 0.02s CPU 0.03s WALL ( 935 calls)
|
||||
fft : 0.07s CPU 0.07s WALL ( 216 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 50 calls)
|
||||
fftw : 0.39s CPU 0.39s WALL ( 12160 calls)
|
||||
interpolate : 0.02s CPU 0.02s WALL ( 50 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 760 calls)
|
||||
|
||||
|
||||
PWSCF : 2.82s CPU 2.91s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:43 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
3854
tests/md.ref
3854
tests/md.ref
File diff suppressed because it is too large
Load Diff
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:33:21
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:55
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -13,7 +17,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 8.0000 a.u.
|
||||
unit-cell volume = 512.0000 (a.u.)^3
|
||||
|
|
@ -27,14 +30,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW TPSS TPSS (1476)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 8.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -43,11 +47,13 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for H read from file H.tpss-mt.UPF
|
||||
MD5 check sum: 126d4c867e8dfb95b317e81eb842cc09
|
||||
Pseudo is Norm-conserving, Zval = 1.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1263 points, 0 beta functions with:
|
||||
|
||||
PseudoPot. # 2 for C read from file C.tpss-mt.UPF
|
||||
MD5 check sum: afa8afd3b77fc14b1decc40375b211d1
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1983 points, 1 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
H 1.00 1.00783 H ( 1.00)
|
||||
C 4.00 12.00000 C ( 1.00)
|
||||
|
||||
No symmetry!
|
||||
No symmetry found
|
||||
|
||||
Cartesian axes
|
||||
|
||||
|
|
@ -73,7 +79,7 @@
|
|||
9 C tau( 9) = ( 0.1935900 -0.1791975 0.0638284 )
|
||||
10 C tau( 10) = ( 0.1368550 0.1713513 -0.0621193 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -96,9 +102,9 @@
|
|||
starting charge 21.99977, renormalised to 22.00000
|
||||
Starting wfc are 22 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.28 secs
|
||||
total cpu time spent up to now is 0.32 secs
|
||||
|
||||
per-process dynamical memory: 6.7 Mb
|
||||
per-process dynamical memory: 8.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -107,10 +113,10 @@
|
|||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
Warning: cannot save meta-gga kinetic terms: not implemented.
|
||||
|
||||
total cpu time spent up to now is 0.42 secs
|
||||
total cpu time spent up to now is 0.48 secs
|
||||
|
||||
total energy = -51.78293800 Ry
|
||||
Harris-Foulkes estimate = -51.88409716 Ry
|
||||
total energy = -51.78293803 Ry
|
||||
Harris-Foulkes estimate = -51.88409720 Ry
|
||||
estimated scf accuracy < 3.10433795 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
|
|
@ -118,10 +124,10 @@
|
|||
ethr = 1.00E-02, avg # of iterations = 1.0
|
||||
Warning: cannot save meta-gga kinetic terms: not implemented.
|
||||
|
||||
total cpu time spent up to now is 0.53 secs
|
||||
total cpu time spent up to now is 0.62 secs
|
||||
|
||||
total energy = -51.91358444 Ry
|
||||
Harris-Foulkes estimate = -51.93181258 Ry
|
||||
total energy = -51.91358442 Ry
|
||||
Harris-Foulkes estimate = -51.93181256 Ry
|
||||
estimated scf accuracy < 0.30910947 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
|
|
@ -129,10 +135,10 @@
|
|||
ethr = 1.41E-03, avg # of iterations = 2.0
|
||||
Warning: cannot save meta-gga kinetic terms: not implemented.
|
||||
|
||||
total cpu time spent up to now is 0.67 secs
|
||||
total cpu time spent up to now is 0.78 secs
|
||||
|
||||
total energy = -51.94351456 Ry
|
||||
Harris-Foulkes estimate = -51.95251078 Ry
|
||||
total energy = -51.94351458 Ry
|
||||
Harris-Foulkes estimate = -51.95251081 Ry
|
||||
estimated scf accuracy < 0.03877186 Ry
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
|
|
@ -140,10 +146,10 @@
|
|||
ethr = 1.76E-04, avg # of iterations = 2.0
|
||||
Warning: cannot save meta-gga kinetic terms: not implemented.
|
||||
|
||||
total cpu time spent up to now is 0.80 secs
|
||||
total cpu time spent up to now is 0.94 secs
|
||||
|
||||
total energy = -51.94877233 Ry
|
||||
Harris-Foulkes estimate = -51.94892146 Ry
|
||||
total energy = -51.94877237 Ry
|
||||
Harris-Foulkes estimate = -51.94892150 Ry
|
||||
estimated scf accuracy < 0.00074292 Ry
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
|
|
@ -151,10 +157,10 @@
|
|||
ethr = 3.38E-06, avg # of iterations = 3.0
|
||||
Warning: cannot save meta-gga kinetic terms: not implemented.
|
||||
|
||||
total cpu time spent up to now is 0.94 secs
|
||||
total cpu time spent up to now is 1.11 secs
|
||||
|
||||
total energy = -51.94895418 Ry
|
||||
Harris-Foulkes estimate = -51.94897148 Ry
|
||||
total energy = -51.94895420 Ry
|
||||
Harris-Foulkes estimate = -51.94897149 Ry
|
||||
estimated scf accuracy < 0.00014188 Ry
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
|
|
@ -162,10 +168,10 @@
|
|||
ethr = 6.45E-07, avg # of iterations = 3.0
|
||||
Warning: cannot save meta-gga kinetic terms: not implemented.
|
||||
|
||||
total cpu time spent up to now is 1.09 secs
|
||||
total cpu time spent up to now is 1.27 secs
|
||||
|
||||
total energy = -51.94896462 Ry
|
||||
Harris-Foulkes estimate = -51.94899359 Ry
|
||||
total energy = -51.94896459 Ry
|
||||
Harris-Foulkes estimate = -51.94899356 Ry
|
||||
estimated scf accuracy < 0.00011748 Ry
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.70
|
||||
|
|
@ -173,21 +179,17 @@
|
|||
ethr = 5.34E-07, avg # of iterations = 3.0
|
||||
Warning: cannot save meta-gga kinetic terms: not implemented.
|
||||
|
||||
total cpu time spent up to now is 1.22 secs
|
||||
total cpu time spent up to now is 1.42 secs
|
||||
|
||||
total energy = -51.94897434 Ry
|
||||
Harris-Foulkes estimate = -51.94897513 Ry
|
||||
total energy = -51.94897431 Ry
|
||||
Harris-Foulkes estimate = -51.94897510 Ry
|
||||
estimated scf accuracy < 0.00000427 Ry
|
||||
|
||||
iteration # 8 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.94E-08, avg # of iterations = 3.0
|
||||
87 2.000000 -2.000000 -2.000000 -0.126277E-02 -0.284817E-03
|
||||
88 2.000000 -2.000000 2.000000 0.221031E-03 0.525465E-03
|
||||
89 2.000000 2.000000 -2.000000 0.791726E-03 -0.656535E-03
|
||||
90 2.000000 2.000000 2.000000 0.191771E-03 -0.768425E-03
|
||||
|
||||
total cpu time spent up to now is 1.35 secs
|
||||
total cpu time spent up to now is 1.58 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -196,15 +198,15 @@
|
|||
-16.0447 -10.0090 -9.5472 -7.9890 -4.9924 -4.1286 -3.5507 -2.6531
|
||||
-1.4013 -1.1572 0.4485
|
||||
|
||||
! total energy = -51.94897534 Ry
|
||||
! total energy = -51.94897533 Ry
|
||||
Harris-Foulkes estimate = -51.94897541 Ry
|
||||
estimated scf accuracy < 0.00000041 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -33.02744095 Ry
|
||||
hartree contribution = 24.10031525 Ry
|
||||
xc contribution = -18.36712010 Ry
|
||||
hartree contribution = 24.10031526 Ry
|
||||
xc contribution = -18.36712011 Ry
|
||||
ewald contribution = -24.65472953 Ry
|
||||
|
||||
convergence has been achieved in 8 iterations
|
||||
|
|
@ -233,39 +235,46 @@
|
|||
Writing output data file pwscf.save
|
||||
Warning: cannot save meta-gga kinetic terms: not implemented.
|
||||
|
||||
PWSCF : 1.41s CPU time, 1.48s wall time
|
||||
|
||||
init_run : 0.24s CPU
|
||||
electrons : 1.08s CPU
|
||||
forces : 0.01s CPU
|
||||
init_run : 0.25s CPU 0.25s WALL ( 1 calls)
|
||||
electrons : 1.24s CPU 1.26s WALL ( 1 calls)
|
||||
forces : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.04s CPU
|
||||
potinit : 0.07s CPU
|
||||
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
potinit : 0.07s CPU 0.07s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.45s CPU ( 8 calls, 0.056 s avg)
|
||||
sum_band : 0.10s CPU ( 8 calls, 0.012 s avg)
|
||||
v_of_rho : 0.54s CPU ( 9 calls, 0.060 s avg)
|
||||
mix_rho : 0.02s CPU ( 8 calls, 0.003 s avg)
|
||||
c_bands : 0.56s CPU 0.56s WALL ( 8 calls)
|
||||
sum_band : 0.14s CPU 0.14s WALL ( 8 calls)
|
||||
v_of_rho : 0.55s CPU 0.56s WALL ( 9 calls)
|
||||
mix_rho : 0.03s CPU 0.03s WALL ( 8 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 17 calls, 0.000 s avg)
|
||||
regterg : 0.44s CPU ( 8 calls, 0.056 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 17 calls)
|
||||
regterg : 0.56s CPU 0.56s WALL ( 8 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.46s CPU ( 28 calls, 0.017 s avg)
|
||||
g_psi : 0.00s CPU ( 19 calls, 0.000 s avg)
|
||||
rdiaghg : 0.01s CPU ( 27 calls, 0.000 s avg)
|
||||
h_psi : 0.58s CPU 0.58s WALL ( 28 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 19 calls)
|
||||
rdiaghg : 0.01s CPU 0.01s WALL ( 27 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 28 calls, 0.000 s avg)
|
||||
h_psi_meta : 0.35s CPU ( 28 calls, 0.012 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 28 calls)
|
||||
h_psi_meta : 0.44s CPU 0.43s WALL ( 28 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 32 calls, 0.000 s avg)
|
||||
cft3 : 0.07s CPU ( 108 calls, 0.001 s avg)
|
||||
cft3s : 0.48s CPU ( 1312 calls, 0.000 s avg)
|
||||
interpolate : 0.00s CPU ( 9 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 8 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
fft : 0.11s CPU 0.11s WALL ( 124 calls)
|
||||
fftw : 0.62s CPU 0.62s WALL ( 1312 calls)
|
||||
interpolate : 0.00s CPU 0.00s WALL ( 9 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
|
||||
|
||||
PWSCF : 1.59s CPU 1.67s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:56 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:33:22
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:56
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
|
||||
MD5 check sum: c34c8b369e81ee50c191f4345b5f621b
|
||||
Pseudo is Norm-conserving, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 171 points, 2 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 10 gaussian broad. (Ry)= 0.0500 ngauss = -99
|
||||
number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0500
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
|
||||
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
|
||||
|
|
@ -89,9 +95,9 @@
|
|||
starting charge 2.99794, renormalised to 3.00000
|
||||
Starting wfc are 9 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
per-process dynamical memory: 1.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -105,7 +111,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.92E-04, avg # of iterations = 1.7
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
|
||||
total energy = -4.20867708 Ry
|
||||
Harris-Foulkes estimate = -4.20945640 Ry
|
||||
|
|
@ -115,7 +121,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.90E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
total cpu time spent up to now is 0.12 secs
|
||||
|
||||
total energy = -4.20867840 Ry
|
||||
Harris-Foulkes estimate = -4.20870619 Ry
|
||||
|
|
@ -124,16 +130,8 @@
|
|||
iteration # 3 ecut= 15.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.47E-05, avg # of iterations = 1.2
|
||||
52 2.000000 -2.000000 -2.000000 -0.297941E-03 -0.983819E-19
|
||||
53 2.000000 2.000000 -2.000000 -0.297941E-03 0.725293E-18
|
||||
54 -2.000000 -2.000000 -2.000000 -0.297941E-03 0.709914E-18
|
||||
55 2.000000 -2.000000 2.000000 -0.297941E-03 0.257453E-18
|
||||
56 -2.000000 2.000000 -2.000000 -0.297941E-03 -0.293517E-18
|
||||
57 2.000000 2.000000 2.000000 -0.297941E-03 -0.745289E-18
|
||||
58 -2.000000 -2.000000 2.000000 -0.297941E-03 -0.769832E-18
|
||||
59 -2.000000 2.000000 2.000000 -0.297941E-03 -0.144599E-20
|
||||
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -195,36 +193,43 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.20s CPU time, 0.22s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.09s CPU
|
||||
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.07s CPU 0.07s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.07s CPU ( 4 calls, 0.018 s avg)
|
||||
sum_band : 0.02s CPU ( 4 calls, 0.004 s avg)
|
||||
v_of_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
mix_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
c_bands : 0.05s CPU 0.06s WALL ( 4 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 90 calls, 0.000 s avg)
|
||||
cegterg : 0.07s CPU ( 40 calls, 0.002 s avg)
|
||||
init_us_2 : 0.01s CPU 0.00s WALL ( 90 calls)
|
||||
cegterg : 0.05s CPU 0.05s WALL ( 40 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.06s CPU ( 115 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 65 calls, 0.000 s avg)
|
||||
cdiaghg : 0.01s CPU ( 95 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.05s WALL ( 115 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 65 calls)
|
||||
cdiaghg : 0.01s CPU 0.01s WALL ( 95 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 115 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 115 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 115 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 13 calls, 0.000 s avg)
|
||||
cft3s : 0.07s CPU ( 1510 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 130 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 115 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 17 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 1510 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 130 calls)
|
||||
|
||||
|
||||
PWSCF : 0.19s CPU 0.22s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:56 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:33:23
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:57
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
|
||||
MD5 check sum: c34c8b369e81ee50c191f4345b5f621b
|
||||
Pseudo is Norm-conserving, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 171 points, 2 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 10 gaussian broad. (Ry)= 0.0500 ngauss = 1
|
||||
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0500
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
|
||||
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
|
||||
|
|
@ -89,9 +95,9 @@
|
|||
starting charge 2.99794, renormalised to 3.00000
|
||||
Starting wfc are 9 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
per-process dynamical memory: 1.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -124,14 +130,6 @@
|
|||
iteration # 3 ecut= 15.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.55E-05, avg # of iterations = 1.2
|
||||
52 2.000000 -2.000000 -2.000000 -0.289741E-03 -0.533359E-19
|
||||
53 2.000000 2.000000 -2.000000 -0.289741E-03 0.720034E-18
|
||||
54 -2.000000 -2.000000 -2.000000 -0.289741E-03 0.858064E-18
|
||||
55 2.000000 -2.000000 2.000000 -0.289741E-03 0.464786E-18
|
||||
56 -2.000000 2.000000 -2.000000 -0.289741E-03 -0.511936E-18
|
||||
57 2.000000 2.000000 2.000000 -0.289741E-03 -0.900416E-18
|
||||
58 -2.000000 -2.000000 2.000000 -0.289741E-03 -0.785508E-18
|
||||
59 -2.000000 2.000000 2.000000 -0.289741E-03 -0.708056E-19
|
||||
|
||||
total cpu time spent up to now is 0.14 secs
|
||||
|
||||
|
|
@ -195,36 +193,43 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.21s CPU time, 0.22s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.09s CPU
|
||||
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.07s CPU 0.07s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.07s CPU ( 4 calls, 0.018 s avg)
|
||||
sum_band : 0.02s CPU ( 4 calls, 0.004 s avg)
|
||||
v_of_rho : 0.00s CPU ( 4 calls, 0.001 s avg)
|
||||
mix_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
c_bands : 0.05s CPU 0.06s WALL ( 4 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 90 calls, 0.000 s avg)
|
||||
cegterg : 0.07s CPU ( 40 calls, 0.002 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 90 calls)
|
||||
cegterg : 0.05s CPU 0.05s WALL ( 40 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.06s CPU ( 114 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 64 calls, 0.000 s avg)
|
||||
cdiaghg : 0.01s CPU ( 94 calls, 0.000 s avg)
|
||||
h_psi : 0.05s CPU 0.05s WALL ( 114 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 64 calls)
|
||||
cdiaghg : 0.01s CPU 0.01s WALL ( 94 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 114 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 114 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 114 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 13 calls, 0.000 s avg)
|
||||
cft3s : 0.06s CPU ( 1508 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 130 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 114 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 17 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 1508 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 130 calls)
|
||||
|
||||
|
||||
PWSCF : 0.20s CPU 0.21s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:57 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,34 +1,18 @@
|
|||
|
||||
Program PWSCF v.4.2CVS starts on 27Mar2010 at 12:13: 7
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:57
|
||||
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please acknowledge
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Parallel version (MPI), running on 1 processors
|
||||
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Waiting for input...
|
||||
ierr= 0
|
||||
ierr= 1
|
||||
|
||||
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
||||
Too few procs for parallel algorithm: we need at least 4 procs per pool
|
||||
a serial algorithm will be used
|
||||
|
||||
|
||||
Planes per process (thick) : nr3 = 15 npp = 15 ncplane = 225
|
||||
|
||||
Proc/ planes cols G planes cols G columns G
|
||||
Pool (dense grid) (smooth grid) (wavefct grid)
|
||||
1 15 121 869 15 121 869 43 181
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
|
|
@ -44,15 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -61,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
|
||||
MD5 check sum: c34c8b369e81ee50c191f4345b5f621b
|
||||
Pseudo is Norm-conserving, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 171 points, 2 beta functions with:
|
||||
|
|
@ -78,7 +63,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 10 gaussian broad. (Ry)= 0.0200 ngauss = 0
|
||||
number of k points= 10 gaussian smearing, width (Ry)= 0.0200
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.1250000 0.1250000 0.1250000), wk = 0.0625000
|
||||
k( 2) = ( -0.3750000 0.3750000 -0.1250000), wk = 0.1875000
|
||||
|
|
@ -110,7 +95,9 @@
|
|||
starting charge 2.99794, renormalised to 3.00000
|
||||
Starting wfc are 9 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
per-process dynamical memory: 1.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -124,7 +111,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.00E-04, avg # of iterations = 1.6
|
||||
|
||||
total cpu time spent up to now is 0.45 secs
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
|
||||
total energy = -4.18481746 Ry
|
||||
Harris-Foulkes estimate = -4.18557742 Ry
|
||||
|
|
@ -134,7 +121,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.98E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.54 secs
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
|
||||
total energy = -4.18481626 Ry
|
||||
Harris-Foulkes estimate = -4.18484395 Ry
|
||||
|
|
@ -144,7 +131,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.56E-05, avg # of iterations = 1.2
|
||||
|
||||
total cpu time spent up to now is 0.63 secs
|
||||
total cpu time spent up to now is 0.15 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -205,43 +192,43 @@
|
|||
convergence has been achieved in 3 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
init_run : 0.12s CPU 0.14s WALL ( 1 calls)
|
||||
electrons : 0.33s CPU 0.41s WALL ( 1 calls)
|
||||
|
||||
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.07s CPU 0.08s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.05s CPU 0.07s WALL ( 1 calls)
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.26s CPU 0.32s WALL ( 4 calls)
|
||||
sum_band : 0.06s CPU 0.07s WALL ( 4 calls)
|
||||
v_of_rho : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
c_bands : 0.06s CPU 0.06s WALL ( 4 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.01s CPU 0.01s WALL ( 90 calls)
|
||||
cegterg : 0.24s CPU 0.31s WALL ( 40 calls)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 90 calls)
|
||||
cegterg : 0.05s CPU 0.06s WALL ( 40 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.23s CPU 0.27s WALL ( 114 calls)
|
||||
h_psi : 0.05s CPU 0.05s WALL ( 114 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 64 calls)
|
||||
cdiaghg : 0.04s CPU 0.06s WALL ( 94 calls)
|
||||
cdiaghg : 0.01s CPU 0.01s WALL ( 94 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 114 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU 0.00s WALL ( 114 calls)
|
||||
cft3s : 0.23s CPU 0.28s WALL ( 1525 calls)
|
||||
davcio : 0.01s CPU 0.02s WALL ( 130 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 17 calls)
|
||||
fftw : 0.05s CPU 0.05s WALL ( 1508 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 130 calls)
|
||||
|
||||
|
||||
PWSCF : 0.20s CPU 0.22s WALL
|
||||
|
||||
Parallel routines
|
||||
|
||||
PWSCF : 0.60s CPU time, 0.73s WALL time
|
||||
|
||||
|
||||
This run was terminated on: 12:13: 8 27Mar2010
|
||||
|
||||
This run was terminated on: 7:40:57 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:33:23
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:58
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 7.500000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Al read from file Al.pz-vbc.UPF
|
||||
MD5 check sum: c34c8b369e81ee50c191f4345b5f621b
|
||||
Pseudo is Norm-conserving, Zval = 3.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 171 points, 2 beta functions with:
|
||||
|
|
@ -57,7 +63,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 10 gaussian broad. (Ry)= 0.0500 ngauss = -1
|
||||
number of k points= 10 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
|
||||
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
|
||||
|
|
@ -89,9 +95,9 @@
|
|||
starting charge 2.99794, renormalised to 3.00000
|
||||
Starting wfc are 9 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.18 secs
|
||||
|
||||
per-process dynamical memory: 1.1 Mb
|
||||
per-process dynamical memory: 1.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -105,7 +111,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.00E-04, avg # of iterations = 1.6
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.22 secs
|
||||
|
||||
total energy = -4.18546775 Ry
|
||||
Harris-Foulkes estimate = -4.18623765 Ry
|
||||
|
|
@ -115,7 +121,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.98E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
total cpu time spent up to now is 0.24 secs
|
||||
|
||||
total energy = -4.18546680 Ry
|
||||
Harris-Foulkes estimate = -4.18549482 Ry
|
||||
|
|
@ -124,16 +130,8 @@
|
|||
iteration # 3 ecut= 15.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.55E-05, avg # of iterations = 1.2
|
||||
52 2.000000 -2.000000 -2.000000 -0.290257E-03 -0.462392E-19
|
||||
53 2.000000 2.000000 -2.000000 -0.290257E-03 0.701393E-18
|
||||
54 -2.000000 -2.000000 -2.000000 -0.290257E-03 0.581611E-18
|
||||
55 2.000000 -2.000000 2.000000 -0.290257E-03 0.721513E-19
|
||||
56 -2.000000 2.000000 -2.000000 -0.290257E-03 -0.124447E-18
|
||||
57 2.000000 2.000000 2.000000 -0.290257E-03 -0.629542E-18
|
||||
58 -2.000000 -2.000000 2.000000 -0.290257E-03 -0.730254E-18
|
||||
59 -2.000000 2.000000 2.000000 -0.290257E-03 -0.548092E-19
|
||||
|
||||
total cpu time spent up to now is 0.13 secs
|
||||
total cpu time spent up to now is 0.25 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -196,45 +194,52 @@
|
|||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= -14.54
|
||||
-0.00009887 0.00000000 0.00000000 -14.54 0.00 0.00
|
||||
0.00000000 -0.00009887 0.00000000 0.00 -14.54 0.00
|
||||
0.00000000 0.00000000 -0.00009887 0.00 0.00 -14.54
|
||||
total stress (Ry/bohr**3) (kbar) P= -14.55
|
||||
-0.00009889 0.00000000 0.00000000 -14.55 0.00 0.00
|
||||
0.00000000 -0.00009889 0.00000000 0.00 -14.55 0.00
|
||||
0.00000000 0.00000000 -0.00009889 0.00 0.00 -14.55
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.21s CPU time, 0.22s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.08s CPU
|
||||
stress : 0.01s CPU
|
||||
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.07s CPU 0.07s WALL ( 1 calls)
|
||||
stress : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.07s CPU ( 4 calls, 0.017 s avg)
|
||||
sum_band : 0.01s CPU ( 4 calls, 0.004 s avg)
|
||||
v_of_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
mix_rho : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
c_bands : 0.05s CPU 0.06s WALL ( 4 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 4 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 100 calls, 0.000 s avg)
|
||||
cegterg : 0.07s CPU ( 40 calls, 0.002 s avg)
|
||||
init_us_2 : 0.01s CPU 0.00s WALL ( 100 calls)
|
||||
cegterg : 0.05s CPU 0.05s WALL ( 40 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.07s CPU ( 114 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 64 calls, 0.000 s avg)
|
||||
cdiaghg : 0.01s CPU ( 94 calls, 0.000 s avg)
|
||||
h_psi : 0.04s CPU 0.05s WALL ( 114 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 64 calls)
|
||||
cdiaghg : 0.01s CPU 0.01s WALL ( 94 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 114 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 114 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 124 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 16 calls, 0.000 s avg)
|
||||
cft3s : 0.07s CPU ( 1508 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 140 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 124 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
fftw : 0.04s CPU 0.04s WALL ( 1508 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 140 calls)
|
||||
|
||||
|
||||
PWSCF : 0.30s CPU 0.34s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:40:58 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,19 +1,26 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:33:25
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:40:58
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Waiting for input...
|
||||
Message from routine iosys:
|
||||
pot_extrapolation='second_order' not available, using 'atomic'
|
||||
Message from routine iosys:
|
||||
wfc_extrapolation='second_order' not available, using 'atomic'
|
||||
file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
initial path length = 4.2553 bohr
|
||||
initial inter-image distance = 0.7092 bohr
|
||||
|
||||
|
|
@ -24,7 +31,6 @@
|
|||
nstep = 50
|
||||
CI_scheme = auto
|
||||
first_last_opt = F
|
||||
coarse-grained phase-space = F
|
||||
use_freezing = F
|
||||
ds = 2.0000 a.u.
|
||||
k_max = 0.3000 a.u.
|
||||
|
|
@ -35,26 +41,26 @@
|
|||
|
||||
------------------------------ iteration 1 ------------------------------
|
||||
|
||||
tcpu = 0.0 self-consistency for image 1
|
||||
tcpu = 0.4 self-consistency for image 2
|
||||
tcpu = 0.9 self-consistency for image 3
|
||||
tcpu = 1.3 self-consistency for image 4
|
||||
tcpu = 1.8 self-consistency for image 5
|
||||
tcpu = 2.2 self-consistency for image 6
|
||||
tcpu = 2.7 self-consistency for image 7
|
||||
tcpu = 0.1 self-consistency for image 1
|
||||
tcpu = 0.5 self-consistency for image 2
|
||||
tcpu = 1.0 self-consistency for image 3
|
||||
tcpu = 1.5 self-consistency for image 4
|
||||
tcpu = 2.0 self-consistency for image 5
|
||||
tcpu = 2.4 self-consistency for image 6
|
||||
tcpu = 2.9 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 1.705764 eV
|
||||
activation energy (<-) = 1.705764 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.0010338 2.084240 F
|
||||
3 -48.1936445 2.303335 F
|
||||
4 -47.7958082 1.708819 F
|
||||
5 -48.1936447 2.303351 F
|
||||
6 -49.0010333 2.084245 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.0010335 2.084238 F
|
||||
3 -48.1936447 2.303335 F
|
||||
4 -47.7958079 1.708820 F
|
||||
5 -48.1936447 2.303350 F
|
||||
6 -49.0010335 2.084245 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -63,24 +69,24 @@
|
|||
|
||||
------------------------------ iteration 2 ------------------------------
|
||||
|
||||
tcpu = 3.1 self-consistency for image 2
|
||||
tcpu = 3.5 self-consistency for image 3
|
||||
tcpu = 3.9 self-consistency for image 4
|
||||
tcpu = 4.5 self-consistency for image 5
|
||||
tcpu = 4.9 self-consistency for image 6
|
||||
tcpu = 3.3 self-consistency for image 2
|
||||
tcpu = 3.8 self-consistency for image 3
|
||||
tcpu = 4.2 self-consistency for image 4
|
||||
tcpu = 4.9 self-consistency for image 5
|
||||
tcpu = 5.3 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 1.463728 eV
|
||||
activation energy (<-) = 1.463729 eV
|
||||
activation energy (<-) = 1.463728 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.1182215 1.626559 F
|
||||
3 -48.3973149 2.006061 F
|
||||
4 -48.0378435 1.727855 F
|
||||
5 -48.3973171 2.006061 F
|
||||
6 -49.1182217 1.626557 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.1182211 1.626560 F
|
||||
3 -48.3973147 2.006060 F
|
||||
4 -48.0378435 1.727853 F
|
||||
5 -48.3973170 2.006060 F
|
||||
6 -49.1182219 1.626557 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -89,24 +95,24 @@
|
|||
|
||||
------------------------------ iteration 3 ------------------------------
|
||||
|
||||
tcpu = 5.3 self-consistency for image 2
|
||||
tcpu = 5.7 self-consistency for image 3
|
||||
tcpu = 6.2 self-consistency for image 4
|
||||
tcpu = 6.6 self-consistency for image 5
|
||||
tcpu = 7.0 self-consistency for image 6
|
||||
tcpu = 5.7 self-consistency for image 2
|
||||
tcpu = 6.1 self-consistency for image 3
|
||||
tcpu = 6.6 self-consistency for image 4
|
||||
tcpu = 7.0 self-consistency for image 5
|
||||
tcpu = 7.4 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 1.098989 eV
|
||||
activation energy (<-) = 1.098989 eV
|
||||
activation energy (->) = 1.098988 eV
|
||||
activation energy (<-) = 1.098988 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.3117476 1.332435 F
|
||||
3 -48.7120301 1.599542 F
|
||||
4 -48.4025833 1.696520 F
|
||||
5 -48.7120299 1.599541 F
|
||||
6 -49.3117490 1.332425 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.3117476 1.332168 F
|
||||
3 -48.7120298 1.599302 F
|
||||
4 -48.4025833 1.696403 F
|
||||
5 -48.7120302 1.599300 F
|
||||
6 -49.3117487 1.332159 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -115,24 +121,24 @@
|
|||
|
||||
------------------------------ iteration 4 ------------------------------
|
||||
|
||||
tcpu = 7.4 self-consistency for image 2
|
||||
tcpu = 7.8 self-consistency for image 3
|
||||
tcpu = 8.3 self-consistency for image 4
|
||||
tcpu = 8.8 self-consistency for image 5
|
||||
tcpu = 9.2 self-consistency for image 6
|
||||
tcpu = 7.8 self-consistency for image 2
|
||||
tcpu = 8.2 self-consistency for image 3
|
||||
tcpu = 8.6 self-consistency for image 4
|
||||
tcpu = 9.0 self-consistency for image 5
|
||||
tcpu = 9.4 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.736032 eV
|
||||
activation energy (<-) = 0.736032 eV
|
||||
activation energy (->) = 0.736020 eV
|
||||
activation energy (<-) = 0.736020 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4419536 0.967946 F
|
||||
3 -49.0138214 1.611375 F
|
||||
4 -48.7655400 1.535160 F
|
||||
5 -49.0138202 1.611373 F
|
||||
6 -49.4419538 0.967935 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4419515 0.967382 F
|
||||
3 -49.0138209 1.611082 F
|
||||
4 -48.7655519 1.534963 F
|
||||
5 -49.0138203 1.611081 F
|
||||
6 -49.4419519 0.967371 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -141,24 +147,24 @@
|
|||
|
||||
------------------------------ iteration 5 ------------------------------
|
||||
|
||||
tcpu = 9.6 self-consistency for image 2
|
||||
tcpu = 10.1 self-consistency for image 3
|
||||
tcpu = 10.5 self-consistency for image 4
|
||||
tcpu = 9.8 self-consistency for image 2
|
||||
tcpu = 10.3 self-consistency for image 3
|
||||
tcpu = 10.7 self-consistency for image 4
|
||||
tcpu = 11.0 self-consistency for image 5
|
||||
tcpu = 11.4 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.416523 eV
|
||||
activation energy (<-) = 0.416523 eV
|
||||
activation energy (->) = 0.416497 eV
|
||||
activation energy (<-) = 0.416497 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4475598 1.270664 F
|
||||
3 -49.2552420 1.404515 F
|
||||
4 -49.0850487 1.144950 F
|
||||
5 -49.2552407 1.404516 F
|
||||
6 -49.4475593 1.270657 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4475690 1.270349 F
|
||||
3 -49.2552485 1.404752 F
|
||||
4 -49.0850746 1.144491 F
|
||||
5 -49.2552474 1.404753 F
|
||||
6 -49.4475688 1.270342 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -167,24 +173,24 @@
|
|||
|
||||
------------------------------ iteration 6 ------------------------------
|
||||
|
||||
tcpu = 11.8 self-consistency for image 2
|
||||
tcpu = 12.2 self-consistency for image 3
|
||||
tcpu = 12.7 self-consistency for image 4
|
||||
tcpu = 13.1 self-consistency for image 5
|
||||
tcpu = 13.6 self-consistency for image 6
|
||||
tcpu = 11.9 self-consistency for image 2
|
||||
tcpu = 12.3 self-consistency for image 3
|
||||
tcpu = 12.6 self-consistency for image 4
|
||||
tcpu = 13.0 self-consistency for image 5
|
||||
tcpu = 13.4 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.212485 eV
|
||||
activation energy (<-) = 0.212485 eV
|
||||
activation energy (->) = 0.212488 eV
|
||||
activation energy (<-) = 0.212488 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.3551742 2.335002 F
|
||||
3 -49.3494598 1.813454 F
|
||||
4 -49.2890874 0.273584 F
|
||||
5 -49.3494598 1.813434 F
|
||||
6 -49.3551748 2.334994 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.3551743 2.335301 F
|
||||
3 -49.3494538 1.813668 F
|
||||
4 -49.2890835 0.273369 F
|
||||
5 -49.3494538 1.813651 F
|
||||
6 -49.3551746 2.335293 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -193,24 +199,24 @@
|
|||
|
||||
------------------------------ iteration 7 ------------------------------
|
||||
|
||||
tcpu = 13.9 self-consistency for image 2
|
||||
tcpu = 13.8 self-consistency for image 2
|
||||
tcpu = 14.3 self-consistency for image 3
|
||||
tcpu = 14.7 self-consistency for image 4
|
||||
tcpu = 15.2 self-consistency for image 5
|
||||
tcpu = 15.6 self-consistency for image 6
|
||||
tcpu = 15.1 self-consistency for image 5
|
||||
tcpu = 15.5 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.309385 eV
|
||||
activation energy (<-) = 0.309385 eV
|
||||
activation energy (->) = 0.309400 eV
|
||||
activation energy (<-) = 0.309400 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4633329 0.843316 F
|
||||
3 -49.3388023 0.644430 F
|
||||
4 -49.1921868 0.868581 F
|
||||
5 -49.3388014 0.644434 F
|
||||
6 -49.4633325 0.843308 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4633318 0.843143 F
|
||||
3 -49.3387984 0.644098 F
|
||||
4 -49.1921721 0.868449 F
|
||||
5 -49.3387976 0.644101 F
|
||||
6 -49.4633317 0.843135 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -219,24 +225,24 @@
|
|||
|
||||
------------------------------ iteration 8 ------------------------------
|
||||
|
||||
tcpu = 16.0 self-consistency for image 2
|
||||
tcpu = 16.4 self-consistency for image 3
|
||||
tcpu = 16.7 self-consistency for image 4
|
||||
tcpu = 17.1 self-consistency for image 5
|
||||
tcpu = 17.5 self-consistency for image 6
|
||||
tcpu = 15.9 self-consistency for image 2
|
||||
tcpu = 16.2 self-consistency for image 3
|
||||
tcpu = 16.6 self-consistency for image 4
|
||||
tcpu = 17.0 self-consistency for image 5
|
||||
tcpu = 17.4 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.258072 eV
|
||||
activation energy (<-) = 0.258072 eV
|
||||
activation energy (->) = 0.258090 eV
|
||||
activation energy (<-) = 0.258090 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4700493 0.152303 F
|
||||
3 -49.3626643 0.444265 F
|
||||
4 -49.2434995 0.651589 F
|
||||
5 -49.3626632 0.444267 F
|
||||
6 -49.4700494 0.152300 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4700538 0.152390 F
|
||||
3 -49.3626534 0.444592 F
|
||||
4 -49.2434816 0.651582 F
|
||||
5 -49.3626528 0.444595 F
|
||||
6 -49.4700537 0.152388 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -245,24 +251,24 @@
|
|||
|
||||
------------------------------ iteration 9 ------------------------------
|
||||
|
||||
tcpu = 17.8 self-consistency for image 2
|
||||
tcpu = 18.2 self-consistency for image 3
|
||||
tcpu = 18.6 self-consistency for image 4
|
||||
tcpu = 18.9 self-consistency for image 5
|
||||
tcpu = 17.7 self-consistency for image 2
|
||||
tcpu = 18.1 self-consistency for image 3
|
||||
tcpu = 18.4 self-consistency for image 4
|
||||
tcpu = 18.8 self-consistency for image 5
|
||||
tcpu = 19.3 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.223961 eV
|
||||
activation energy (<-) = 0.223961 eV
|
||||
activation energy (->) = 0.223964 eV
|
||||
activation energy (<-) = 0.223964 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4688389 0.343471 F
|
||||
3 -49.3763959 0.367449 F
|
||||
4 -49.2776111 0.412224 F
|
||||
5 -49.3763954 0.367452 F
|
||||
6 -49.4688392 0.343473 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4688509 0.343019 F
|
||||
3 -49.3764001 0.367742 F
|
||||
4 -49.2776081 0.412611 F
|
||||
5 -49.3763997 0.367742 F
|
||||
6 -49.4688507 0.343019 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -271,24 +277,24 @@
|
|||
|
||||
------------------------------ iteration 10 ------------------------------
|
||||
|
||||
tcpu = 19.6 self-consistency for image 2
|
||||
tcpu = 19.7 self-consistency for image 2
|
||||
tcpu = 20.0 self-consistency for image 3
|
||||
tcpu = 20.3 self-consistency for image 4
|
||||
tcpu = 20.7 self-consistency for image 5
|
||||
tcpu = 21.0 self-consistency for image 6
|
||||
tcpu = 20.6 self-consistency for image 5
|
||||
tcpu = 20.9 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.219821 eV
|
||||
activation energy (<-) = 0.219821 eV
|
||||
activation energy (->) = 0.219809 eV
|
||||
activation energy (<-) = 0.219809 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4707558 0.170812 F
|
||||
3 -49.3718325 0.271318 F
|
||||
4 -49.2817513 0.369239 F
|
||||
5 -49.3718315 0.271315 F
|
||||
6 -49.4707555 0.170817 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4707587 0.170983 F
|
||||
3 -49.3718409 0.271422 F
|
||||
4 -49.2817625 0.369601 F
|
||||
5 -49.3718405 0.271422 F
|
||||
6 -49.4707586 0.170984 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -297,50 +303,50 @@
|
|||
|
||||
------------------------------ iteration 11 ------------------------------
|
||||
|
||||
tcpu = 21.4 self-consistency for image 2
|
||||
tcpu = 21.8 self-consistency for image 3
|
||||
tcpu = 22.1 self-consistency for image 4
|
||||
tcpu = 22.5 self-consistency for image 5
|
||||
tcpu = 22.9 self-consistency for image 6
|
||||
tcpu = 21.2 self-consistency for image 2
|
||||
tcpu = 21.5 self-consistency for image 3
|
||||
tcpu = 21.8 self-consistency for image 4
|
||||
tcpu = 22.2 self-consistency for image 5
|
||||
tcpu = 22.5 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.213921 eV
|
||||
activation energy (<-) = 0.213921 eV
|
||||
activation energy (->) = 0.213903 eV
|
||||
activation energy (<-) = 0.213903 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4700768 0.049800 F
|
||||
3 -49.3706624 0.177678 F
|
||||
4 -49.2876506 0.295063 F
|
||||
5 -49.3706619 0.177676 F
|
||||
6 -49.4700770 0.049795 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4700768 0.049907 F
|
||||
3 -49.3706683 0.178081 F
|
||||
4 -49.2876685 0.295091 F
|
||||
5 -49.3706679 0.178081 F
|
||||
6 -49.4700767 0.049908 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
path length = 5.240 bohr
|
||||
path length = 5.241 bohr
|
||||
inter-image distance = 0.873 bohr
|
||||
|
||||
------------------------------ iteration 12 ------------------------------
|
||||
|
||||
tcpu = 23.3 self-consistency for image 2
|
||||
tcpu = 23.6 self-consistency for image 3
|
||||
tcpu = 24.0 self-consistency for image 4
|
||||
tcpu = 24.4 self-consistency for image 5
|
||||
tcpu = 24.8 self-consistency for image 6
|
||||
tcpu = 22.8 self-consistency for image 2
|
||||
tcpu = 23.1 self-consistency for image 3
|
||||
tcpu = 23.4 self-consistency for image 4
|
||||
tcpu = 23.8 self-consistency for image 5
|
||||
tcpu = 24.2 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.205189 eV
|
||||
activation energy (<-) = 0.205189 eV
|
||||
activation energy (->) = 0.205176 eV
|
||||
activation energy (<-) = 0.205176 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4688504 0.140113 F
|
||||
3 -49.3705471 0.080969 F
|
||||
4 -49.2963829 0.094900 F
|
||||
5 -49.3705462 0.080971 F
|
||||
6 -49.4688503 0.140115 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4688441 0.140695 F
|
||||
3 -49.3705466 0.080647 F
|
||||
4 -49.2963962 0.094454 F
|
||||
5 -49.3705462 0.080647 F
|
||||
6 -49.4688440 0.140695 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -349,24 +355,24 @@
|
|||
|
||||
------------------------------ iteration 13 ------------------------------
|
||||
|
||||
tcpu = 25.1 self-consistency for image 2
|
||||
tcpu = 25.4 self-consistency for image 3
|
||||
tcpu = 25.8 self-consistency for image 4
|
||||
tcpu = 26.1 self-consistency for image 5
|
||||
tcpu = 26.5 self-consistency for image 6
|
||||
tcpu = 24.5 self-consistency for image 2
|
||||
tcpu = 24.8 self-consistency for image 3
|
||||
tcpu = 25.1 self-consistency for image 4
|
||||
tcpu = 25.5 self-consistency for image 5
|
||||
tcpu = 25.8 self-consistency for image 6
|
||||
|
||||
activation energy (->) = 0.204270 eV
|
||||
activation energy (<-) = 0.204270 eV
|
||||
activation energy (->) = 0.204272 eV
|
||||
activation energy (<-) = 0.204272 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4686039 0.045022 F
|
||||
3 -49.3702097 0.042190 F
|
||||
4 -49.2973015 0.015716 F
|
||||
5 -49.3702094 0.042193 F
|
||||
6 -49.4686042 0.045017 F
|
||||
7 -49.5015720 0.010089 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4686071 0.045141 F
|
||||
3 -49.3702161 0.042328 F
|
||||
4 -49.2972998 0.016708 F
|
||||
5 -49.3702157 0.042328 F
|
||||
6 -49.4686070 0.045141 F
|
||||
7 -49.5015717 0.010092 T
|
||||
|
||||
climbing image = 4
|
||||
|
||||
|
|
@ -378,41 +384,49 @@
|
|||
|
||||
neb: convergence achieved in 13 iterations
|
||||
|
||||
PWSCF : 26.80s CPU time, 28.30s wall time
|
||||
|
||||
init_run : 4.02s CPU ( 67 calls, 0.060 s avg)
|
||||
electrons : 17.86s CPU ( 67 calls, 0.267 s avg)
|
||||
update_pot : 2.02s CPU ( 60 calls, 0.034 s avg)
|
||||
forces : 0.51s CPU ( 67 calls, 0.008 s avg)
|
||||
init_run : 4.05s CPU 4.16s WALL ( 67 calls)
|
||||
electrons : 15.37s CPU 16.34s WALL ( 67 calls)
|
||||
update_pot : 1.85s CPU 1.98s WALL ( 60 calls)
|
||||
forces : 0.51s CPU 0.52s WALL ( 67 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU ( 67 calls, 0.000 s avg)
|
||||
potinit : 1.44s CPU ( 67 calls, 0.021 s avg)
|
||||
wfcinit : 0.01s CPU 0.04s WALL ( 67 calls)
|
||||
potinit : 1.47s CPU 1.52s WALL ( 67 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 2.52s CPU ( 565 calls, 0.004 s avg)
|
||||
sum_band : 2.52s CPU ( 565 calls, 0.004 s avg)
|
||||
v_of_rho : 12.18s CPU ( 692 calls, 0.018 s avg)
|
||||
newd : 0.45s CPU ( 632 calls, 0.001 s avg)
|
||||
mix_rho : 0.71s CPU ( 565 calls, 0.001 s avg)
|
||||
c_bands : 1.94s CPU 2.00s WALL ( 505 calls)
|
||||
sum_band : 1.66s CPU 1.67s WALL ( 505 calls)
|
||||
v_of_rho : 11.35s CPU 11.66s WALL ( 632 calls)
|
||||
newd : 0.42s CPU 0.44s WALL ( 572 calls)
|
||||
mix_rho : 0.66s CPU 0.69s WALL ( 505 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.10s CPU ( 2518 calls, 0.000 s avg)
|
||||
regterg : 2.44s CPU ( 1130 calls, 0.002 s avg)
|
||||
init_us_2 : 0.07s CPU 0.07s WALL ( 2168 calls)
|
||||
regterg : 1.87s CPU 1.91s WALL ( 1010 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.85s CPU ( 2958 calls, 0.001 s avg)
|
||||
s_psi : 0.03s CPU ( 3068 calls, 0.000 s avg)
|
||||
g_psi : 0.09s CPU ( 1814 calls, 0.000 s avg)
|
||||
rdiaghg : 0.25s CPU ( 2824 calls, 0.000 s avg)
|
||||
h_psi : 1.36s CPU 1.37s WALL ( 2644 calls)
|
||||
s_psi : 0.03s CPU 0.02s WALL ( 2644 calls)
|
||||
g_psi : 0.08s CPU 0.07s WALL ( 1620 calls)
|
||||
rdiaghg : 0.21s CPU 0.23s WALL ( 2510 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.03s CPU ( 2958 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.03s CPU 0.03s WALL ( 2644 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.05s CPU ( 4844 calls, 0.000 s avg)
|
||||
cft3 : 3.06s CPU ( 19013 calls, 0.000 s avg)
|
||||
cft3s : 2.31s CPU ( 21922 calls, 0.000 s avg)
|
||||
interpolate : 0.95s CPU ( 2394 calls, 0.000 s avg)
|
||||
davcio : 0.01s CPU ( 4208 calls, 0.000 s avg)
|
||||
calbec : 0.06s CPU 0.05s WALL ( 4190 calls)
|
||||
fft : 3.36s CPU 3.38s WALL ( 18283 calls)
|
||||
ffts : 0.34s CPU 0.34s WALL ( 2154 calls)
|
||||
fftw : 1.26s CPU 1.28s WALL ( 17548 calls)
|
||||
interpolate : 0.85s CPU 0.87s WALL ( 2154 calls)
|
||||
davcio : 0.01s CPU 0.06s WALL ( 3178 calls)
|
||||
|
||||
|
||||
PWSCF : 24.21s CPU 26.08s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:41:24 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,19 +1,26 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:33:53
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:41:24
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Waiting for input...
|
||||
Message from routine iosys:
|
||||
pot_extrapolation='second_order' not available, using 'atomic'
|
||||
Message from routine iosys:
|
||||
wfc_extrapolation='second_order' not available, using 'atomic'
|
||||
file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
initial path length = 4.2553 bohr
|
||||
initial inter-image distance = 0.6079 bohr
|
||||
|
||||
|
|
@ -24,7 +31,6 @@
|
|||
nstep = 50
|
||||
CI_scheme = no-CI
|
||||
first_last_opt = F
|
||||
coarse-grained phase-space = F
|
||||
use_freezing = F
|
||||
ds = 2.0000 a.u.
|
||||
k_max = 0.3000 a.u.
|
||||
|
|
@ -36,339 +42,339 @@
|
|||
------------------------------ iteration 1 ------------------------------
|
||||
|
||||
tcpu = 0.0 self-consistency for image 1
|
||||
tcpu = 0.4 self-consistency for image 2
|
||||
tcpu = 0.9 self-consistency for image 3
|
||||
tcpu = 1.4 self-consistency for image 4
|
||||
tcpu = 1.8 self-consistency for image 5
|
||||
tcpu = 2.3 self-consistency for image 6
|
||||
tcpu = 2.8 self-consistency for image 7
|
||||
tcpu = 3.2 self-consistency for image 8
|
||||
tcpu = 0.5 self-consistency for image 2
|
||||
tcpu = 1.0 self-consistency for image 3
|
||||
tcpu = 1.5 self-consistency for image 4
|
||||
tcpu = 2.0 self-consistency for image 5
|
||||
tcpu = 2.5 self-consistency for image 6
|
||||
tcpu = 3.6 self-consistency for image 7
|
||||
tcpu = 4.1 self-consistency for image 8
|
||||
|
||||
activation energy (->) = 1.627023 eV
|
||||
activation energy (->) = 1.627022 eV
|
||||
activation energy (<-) = 1.627022 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.1100938 1.835334 F
|
||||
3 -48.4128429 2.249253 F
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.1100937 1.835333 F
|
||||
3 -48.4128430 2.249253 F
|
||||
4 -47.8745493 1.873397 F
|
||||
5 -47.8745495 1.873396 F
|
||||
6 -48.4128433 2.249256 F
|
||||
7 -49.1100942 1.835336 F
|
||||
8 -49.5015717 0.010085 T
|
||||
5 -47.8745493 1.873396 F
|
||||
6 -48.4128430 2.249256 F
|
||||
7 -49.1100937 1.835336 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 4.255 bohr
|
||||
inter-image distance = 0.608 bohr
|
||||
|
||||
------------------------------ iteration 2 ------------------------------
|
||||
|
||||
tcpu = 3.6 self-consistency for image 2
|
||||
tcpu = 4.0 self-consistency for image 3
|
||||
tcpu = 4.5 self-consistency for image 4
|
||||
tcpu = 5.0 self-consistency for image 5
|
||||
tcpu = 5.4 self-consistency for image 6
|
||||
tcpu = 5.9 self-consistency for image 7
|
||||
tcpu = 4.6 self-consistency for image 2
|
||||
tcpu = 5.0 self-consistency for image 3
|
||||
tcpu = 5.4 self-consistency for image 4
|
||||
tcpu = 5.9 self-consistency for image 5
|
||||
tcpu = 6.4 self-consistency for image 6
|
||||
tcpu = 6.9 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 1.385585 eV
|
||||
activation energy (<-) = 1.385585 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.2214725 1.451934 F
|
||||
3 -48.6082416 1.970743 F
|
||||
4 -48.1159872 1.928493 F
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.2214724 1.451934 F
|
||||
3 -48.6082414 1.970743 F
|
||||
4 -48.1159870 1.928493 F
|
||||
5 -48.1159869 1.928493 F
|
||||
6 -48.6082421 1.970742 F
|
||||
7 -49.2214728 1.451933 F
|
||||
8 -49.5015717 0.010085 T
|
||||
6 -48.6082418 1.970743 F
|
||||
7 -49.2214727 1.451933 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 4.295 bohr
|
||||
inter-image distance = 0.614 bohr
|
||||
|
||||
------------------------------ iteration 3 ------------------------------
|
||||
|
||||
tcpu = 6.3 self-consistency for image 2
|
||||
tcpu = 6.7 self-consistency for image 3
|
||||
tcpu = 7.1 self-consistency for image 4
|
||||
tcpu = 7.6 self-consistency for image 5
|
||||
tcpu = 8.0 self-consistency for image 6
|
||||
tcpu = 8.5 self-consistency for image 7
|
||||
tcpu = 7.3 self-consistency for image 2
|
||||
tcpu = 7.7 self-consistency for image 3
|
||||
tcpu = 8.2 self-consistency for image 4
|
||||
tcpu = 8.6 self-consistency for image 5
|
||||
tcpu = 9.0 self-consistency for image 6
|
||||
tcpu = 9.4 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 1.058300 eV
|
||||
activation energy (<-) = 1.058300 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.3736160 1.177829 F
|
||||
3 -48.8763145 1.635197 F
|
||||
4 -48.4432715 1.701392 F
|
||||
5 -48.4432717 1.701392 F
|
||||
6 -48.8763144 1.635193 F
|
||||
7 -49.3736162 1.177826 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.3736161 1.177650 F
|
||||
3 -48.8763144 1.635252 F
|
||||
4 -48.4432717 1.701429 F
|
||||
5 -48.4432716 1.701428 F
|
||||
6 -48.8763142 1.635249 F
|
||||
7 -49.3736163 1.177648 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 4.449 bohr
|
||||
inter-image distance = 0.636 bohr
|
||||
|
||||
------------------------------ iteration 4 ------------------------------
|
||||
|
||||
tcpu = 8.9 self-consistency for image 2
|
||||
tcpu = 9.3 self-consistency for image 3
|
||||
tcpu = 9.7 self-consistency for image 4
|
||||
tcpu = 10.1 self-consistency for image 5
|
||||
tcpu = 10.5 self-consistency for image 6
|
||||
tcpu = 10.9 self-consistency for image 7
|
||||
tcpu = 9.8 self-consistency for image 2
|
||||
tcpu = 10.3 self-consistency for image 3
|
||||
tcpu = 10.7 self-consistency for image 4
|
||||
tcpu = 11.1 self-consistency for image 5
|
||||
tcpu = 11.6 self-consistency for image 6
|
||||
tcpu = 12.0 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.729987 eV
|
||||
activation energy (<-) = 0.729987 eV
|
||||
activation energy (->) = 0.729983 eV
|
||||
activation energy (<-) = 0.729983 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4648003 0.703410 F
|
||||
3 -49.1209348 1.468088 F
|
||||
4 -48.7715845 1.582547 F
|
||||
5 -48.7715849 1.582547 F
|
||||
6 -49.1209343 1.468091 F
|
||||
7 -49.4648004 0.703408 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4647971 0.703542 F
|
||||
3 -49.1209390 1.468039 F
|
||||
4 -48.7715889 1.582477 F
|
||||
5 -48.7715889 1.582476 F
|
||||
6 -49.1209388 1.468042 F
|
||||
7 -49.4647971 0.703540 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 4.688 bohr
|
||||
inter-image distance = 0.670 bohr
|
||||
|
||||
------------------------------ iteration 5 ------------------------------
|
||||
|
||||
tcpu = 11.3 self-consistency for image 2
|
||||
tcpu = 11.8 self-consistency for image 3
|
||||
tcpu = 12.2 self-consistency for image 4
|
||||
tcpu = 12.6 self-consistency for image 5
|
||||
tcpu = 13.0 self-consistency for image 6
|
||||
tcpu = 13.5 self-consistency for image 7
|
||||
tcpu = 12.4 self-consistency for image 2
|
||||
tcpu = 12.8 self-consistency for image 3
|
||||
tcpu = 13.4 self-consistency for image 4
|
||||
tcpu = 13.9 self-consistency for image 5
|
||||
tcpu = 14.3 self-consistency for image 6
|
||||
tcpu = 14.7 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.437320 eV
|
||||
activation energy (<-) = 0.437320 eV
|
||||
activation energy (->) = 0.437318 eV
|
||||
activation energy (<-) = 0.437318 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4604307 0.963409 F
|
||||
3 -49.3093582 1.228159 F
|
||||
4 -49.0642517 1.312641 F
|
||||
5 -49.0642518 1.312639 F
|
||||
6 -49.3093584 1.228161 F
|
||||
7 -49.4604306 0.963411 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4604352 0.963431 F
|
||||
3 -49.3093613 1.228296 F
|
||||
4 -49.0642537 1.312590 F
|
||||
5 -49.0642537 1.312590 F
|
||||
6 -49.3093611 1.228298 F
|
||||
7 -49.4604352 0.963431 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 4.984 bohr
|
||||
inter-image distance = 0.712 bohr
|
||||
|
||||
------------------------------ iteration 6 ------------------------------
|
||||
|
||||
tcpu = 13.9 self-consistency for image 2
|
||||
tcpu = 14.3 self-consistency for image 3
|
||||
tcpu = 14.7 self-consistency for image 4
|
||||
tcpu = 15.2 self-consistency for image 5
|
||||
tcpu = 15.6 self-consistency for image 6
|
||||
tcpu = 16.0 self-consistency for image 7
|
||||
tcpu = 15.2 self-consistency for image 2
|
||||
tcpu = 15.6 self-consistency for image 3
|
||||
tcpu = 16.0 self-consistency for image 4
|
||||
tcpu = 16.4 self-consistency for image 5
|
||||
tcpu = 16.8 self-consistency for image 6
|
||||
tcpu = 17.2 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.230915 eV
|
||||
activation energy (<-) = 0.230915 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.3750313 2.172366 F
|
||||
3 -49.3809317 1.351125 F
|
||||
4 -49.2706568 0.882933 F
|
||||
5 -49.2706572 0.882931 F
|
||||
6 -49.3809322 1.351122 F
|
||||
7 -49.3750313 2.172367 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.3750561 2.171689 F
|
||||
3 -49.3809307 1.351049 F
|
||||
4 -49.2706568 0.882338 F
|
||||
5 -49.2706568 0.882338 F
|
||||
6 -49.3809308 1.351046 F
|
||||
7 -49.3750561 2.171687 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.311 bohr
|
||||
inter-image distance = 0.759 bohr
|
||||
|
||||
------------------------------ iteration 7 ------------------------------
|
||||
|
||||
tcpu = 16.4 self-consistency for image 2
|
||||
tcpu = 16.9 self-consistency for image 3
|
||||
tcpu = 17.3 self-consistency for image 4
|
||||
tcpu = 17.6 self-consistency for image 5
|
||||
tcpu = 18.0 self-consistency for image 6
|
||||
tcpu = 18.4 self-consistency for image 7
|
||||
tcpu = 17.6 self-consistency for image 2
|
||||
tcpu = 18.0 self-consistency for image 3
|
||||
tcpu = 18.4 self-consistency for image 4
|
||||
tcpu = 18.8 self-consistency for image 5
|
||||
tcpu = 19.2 self-consistency for image 6
|
||||
tcpu = 19.5 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.298844 eV
|
||||
activation energy (<-) = 0.298844 eV
|
||||
activation energy (->) = 0.298873 eV
|
||||
activation energy (<-) = 0.298873 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4725159 0.651348 F
|
||||
3 -49.3807823 0.581736 F
|
||||
4 -49.2027275 1.052887 F
|
||||
5 -49.2027276 1.052886 F
|
||||
6 -49.3807823 0.581739 F
|
||||
7 -49.4725159 0.651348 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4725135 0.651242 F
|
||||
3 -49.3807795 0.581635 F
|
||||
4 -49.2026989 1.053074 F
|
||||
5 -49.2026989 1.053073 F
|
||||
6 -49.3807794 0.581637 F
|
||||
7 -49.4725135 0.651242 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.080 bohr
|
||||
inter-image distance = 0.726 bohr
|
||||
|
||||
------------------------------ iteration 8 ------------------------------
|
||||
|
||||
tcpu = 18.9 self-consistency for image 2
|
||||
tcpu = 19.2 self-consistency for image 3
|
||||
tcpu = 19.6 self-consistency for image 4
|
||||
tcpu = 20.1 self-consistency for image 5
|
||||
tcpu = 20.5 self-consistency for image 6
|
||||
tcpu = 20.9 self-consistency for image 7
|
||||
tcpu = 20.0 self-consistency for image 2
|
||||
tcpu = 20.3 self-consistency for image 3
|
||||
tcpu = 20.7 self-consistency for image 4
|
||||
tcpu = 21.2 self-consistency for image 5
|
||||
tcpu = 21.6 self-consistency for image 6
|
||||
tcpu = 22.0 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.225903 eV
|
||||
activation energy (<-) = 0.225903 eV
|
||||
activation energy (->) = 0.225926 eV
|
||||
activation energy (<-) = 0.225926 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4763127 0.242907 F
|
||||
3 -49.3998547 0.170296 F
|
||||
4 -49.2756688 0.682834 F
|
||||
5 -49.2756688 0.682834 F
|
||||
6 -49.3998547 0.170298 F
|
||||
7 -49.4763128 0.242906 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4763211 0.242443 F
|
||||
3 -49.3998530 0.170067 F
|
||||
4 -49.2756454 0.682996 F
|
||||
5 -49.2756453 0.682996 F
|
||||
6 -49.3998530 0.170068 F
|
||||
7 -49.4763212 0.242442 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.183 bohr
|
||||
inter-image distance = 0.740 bohr
|
||||
|
||||
------------------------------ iteration 9 ------------------------------
|
||||
|
||||
tcpu = 21.3 self-consistency for image 2
|
||||
tcpu = 21.5 self-consistency for image 3
|
||||
tcpu = 21.9 self-consistency for image 4
|
||||
tcpu = 22.3 self-consistency for image 5
|
||||
tcpu = 22.7 self-consistency for image 6
|
||||
tcpu = 23.0 self-consistency for image 7
|
||||
tcpu = 22.4 self-consistency for image 2
|
||||
tcpu = 22.7 self-consistency for image 3
|
||||
tcpu = 23.0 self-consistency for image 4
|
||||
tcpu = 23.5 self-consistency for image 5
|
||||
tcpu = 23.9 self-consistency for image 6
|
||||
tcpu = 24.2 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.196775 eV
|
||||
activation energy (<-) = 0.196775 eV
|
||||
activation energy (->) = 0.196779 eV
|
||||
activation energy (<-) = 0.196779 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4770214 0.212661 F
|
||||
3 -49.4056478 0.225882 F
|
||||
4 -49.3047966 0.386085 F
|
||||
5 -49.3047966 0.386086 F
|
||||
6 -49.4056476 0.225881 F
|
||||
7 -49.4770213 0.212661 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4770242 0.212137 F
|
||||
3 -49.4056466 0.225860 F
|
||||
4 -49.3047924 0.385978 F
|
||||
5 -49.3047924 0.385978 F
|
||||
6 -49.4056466 0.225860 F
|
||||
7 -49.4770242 0.212137 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.247 bohr
|
||||
inter-image distance = 0.750 bohr
|
||||
|
||||
------------------------------ iteration 10 ------------------------------
|
||||
|
||||
tcpu = 23.3 self-consistency for image 2
|
||||
tcpu = 23.6 self-consistency for image 3
|
||||
tcpu = 24.0 self-consistency for image 4
|
||||
tcpu = 24.4 self-consistency for image 5
|
||||
tcpu = 24.8 self-consistency for image 6
|
||||
tcpu = 25.1 self-consistency for image 7
|
||||
tcpu = 24.5 self-consistency for image 2
|
||||
tcpu = 24.8 self-consistency for image 3
|
||||
tcpu = 25.1 self-consistency for image 4
|
||||
tcpu = 25.5 self-consistency for image 5
|
||||
tcpu = 25.8 self-consistency for image 6
|
||||
tcpu = 26.1 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.189973 eV
|
||||
activation energy (<-) = 0.189973 eV
|
||||
activation energy (->) = 0.189972 eV
|
||||
activation energy (<-) = 0.189972 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4783377 0.149292 F
|
||||
3 -49.4032636 0.149215 F
|
||||
4 -49.3115985 0.306129 F
|
||||
5 -49.3115985 0.306129 F
|
||||
6 -49.4032636 0.149215 F
|
||||
7 -49.4783376 0.149290 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4783372 0.149378 F
|
||||
3 -49.4032652 0.149179 F
|
||||
4 -49.3115998 0.305887 F
|
||||
5 -49.3115998 0.305887 F
|
||||
6 -49.4032652 0.149179 F
|
||||
7 -49.4783372 0.149377 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.262 bohr
|
||||
inter-image distance = 0.752 bohr
|
||||
|
||||
------------------------------ iteration 11 ------------------------------
|
||||
|
||||
tcpu = 25.4 self-consistency for image 2
|
||||
tcpu = 25.7 self-consistency for image 3
|
||||
tcpu = 26.0 self-consistency for image 4
|
||||
tcpu = 26.4 self-consistency for image 5
|
||||
tcpu = 26.7 self-consistency for image 6
|
||||
tcpu = 27.0 self-consistency for image 7
|
||||
tcpu = 26.4 self-consistency for image 2
|
||||
tcpu = 26.7 self-consistency for image 3
|
||||
tcpu = 27.0 self-consistency for image 4
|
||||
tcpu = 27.3 self-consistency for image 5
|
||||
tcpu = 27.6 self-consistency for image 6
|
||||
tcpu = 27.9 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.191342 eV
|
||||
activation energy (<-) = 0.191342 eV
|
||||
activation energy (->) = 0.191347 eV
|
||||
activation energy (<-) = 0.191347 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4777189 0.019089 F
|
||||
3 -49.4031214 0.193810 F
|
||||
4 -49.3102298 0.269080 F
|
||||
5 -49.3102299 0.269079 F
|
||||
6 -49.4031214 0.193810 F
|
||||
7 -49.4777189 0.019087 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4777190 0.018792 F
|
||||
3 -49.4031209 0.193480 F
|
||||
4 -49.3102243 0.269291 F
|
||||
5 -49.3102243 0.269291 F
|
||||
6 -49.4031209 0.193480 F
|
||||
7 -49.4777190 0.018792 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.268 bohr
|
||||
inter-image distance = 0.753 bohr
|
||||
|
||||
------------------------------ iteration 12 ------------------------------
|
||||
|
||||
tcpu = 27.3 self-consistency for image 2
|
||||
tcpu = 27.7 self-consistency for image 3
|
||||
tcpu = 28.2 self-consistency for image 4
|
||||
tcpu = 28.6 self-consistency for image 5
|
||||
tcpu = 29.1 self-consistency for image 6
|
||||
tcpu = 29.5 self-consistency for image 7
|
||||
tcpu = 28.2 self-consistency for image 2
|
||||
tcpu = 28.7 self-consistency for image 3
|
||||
tcpu = 29.1 self-consistency for image 4
|
||||
tcpu = 29.4 self-consistency for image 5
|
||||
tcpu = 29.8 self-consistency for image 6
|
||||
tcpu = 30.2 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.347432 eV
|
||||
activation energy (<-) = 0.347431 eV
|
||||
activation energy (->) = 0.350283 eV
|
||||
activation energy (<-) = 0.350283 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4498269 1.050298 F
|
||||
3 -49.3787850 0.436777 F
|
||||
4 -49.1541403 1.942082 F
|
||||
5 -49.1541406 1.942080 F
|
||||
6 -49.3787850 0.436780 F
|
||||
7 -49.4498260 1.050315 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4490728 1.066438 F
|
||||
3 -49.3785927 0.437941 F
|
||||
4 -49.1512884 1.954030 F
|
||||
5 -49.1512884 1.954031 F
|
||||
6 -49.3785927 0.437941 F
|
||||
7 -49.4490728 1.066437 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.722 bohr
|
||||
inter-image distance = 0.817 bohr
|
||||
path length = 5.725 bohr
|
||||
inter-image distance = 0.818 bohr
|
||||
|
||||
------------------------------ iteration 13 ------------------------------
|
||||
|
||||
tcpu = 29.9 self-consistency for image 2
|
||||
tcpu = 30.3 self-consistency for image 3
|
||||
tcpu = 30.7 self-consistency for image 4
|
||||
tcpu = 31.1 self-consistency for image 5
|
||||
tcpu = 31.6 self-consistency for image 6
|
||||
tcpu = 32.0 self-consistency for image 7
|
||||
tcpu = 30.6 self-consistency for image 2
|
||||
tcpu = 31.0 self-consistency for image 3
|
||||
tcpu = 31.4 self-consistency for image 4
|
||||
tcpu = 31.8 self-consistency for image 5
|
||||
tcpu = 32.3 self-consistency for image 6
|
||||
tcpu = 32.7 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.187379 eV
|
||||
activation energy (<-) = 0.187379 eV
|
||||
activation energy (->) = 0.187383 eV
|
||||
activation energy (<-) = 0.187383 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4774298 0.113423 F
|
||||
3 -49.4008024 0.049245 F
|
||||
4 -49.3141928 0.067372 F
|
||||
5 -49.3141934 0.067372 F
|
||||
6 -49.4008023 0.049245 F
|
||||
7 -49.4774298 0.113423 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4774319 0.113619 F
|
||||
3 -49.4008037 0.049362 F
|
||||
4 -49.3141887 0.068519 F
|
||||
5 -49.3141887 0.068519 F
|
||||
6 -49.4008037 0.049362 F
|
||||
7 -49.4774319 0.113619 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.308 bohr
|
||||
inter-image distance = 0.758 bohr
|
||||
|
|
@ -378,41 +384,49 @@
|
|||
|
||||
neb: convergence achieved in 13 iterations
|
||||
|
||||
PWSCF : 32.38s CPU time, 35.16s wall time
|
||||
|
||||
init_run : 4.95s CPU ( 80 calls, 0.062 s avg)
|
||||
electrons : 21.41s CPU ( 80 calls, 0.268 s avg)
|
||||
update_pot : 2.62s CPU ( 72 calls, 0.036 s avg)
|
||||
forces : 0.61s CPU ( 80 calls, 0.008 s avg)
|
||||
init_run : 4.87s CPU 4.98s WALL ( 80 calls)
|
||||
electrons : 19.78s CPU 21.01s WALL ( 80 calls)
|
||||
update_pot : 2.18s CPU 2.30s WALL ( 72 calls)
|
||||
forces : 0.62s CPU 0.63s WALL ( 80 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.02s CPU ( 80 calls, 0.000 s avg)
|
||||
potinit : 1.73s CPU ( 80 calls, 0.022 s avg)
|
||||
wfcinit : 0.02s CPU 0.05s WALL ( 80 calls)
|
||||
potinit : 1.76s CPU 1.82s WALL ( 80 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 3.06s CPU ( 678 calls, 0.005 s avg)
|
||||
sum_band : 2.99s CPU ( 678 calls, 0.004 s avg)
|
||||
v_of_rho : 14.55s CPU ( 828 calls, 0.018 s avg)
|
||||
newd : 0.54s CPU ( 756 calls, 0.001 s avg)
|
||||
mix_rho : 0.87s CPU ( 678 calls, 0.001 s avg)
|
||||
c_bands : 2.49s CPU 2.60s WALL ( 656 calls)
|
||||
sum_band : 2.16s CPU 2.16s WALL ( 656 calls)
|
||||
v_of_rho : 14.37s CPU 14.79s WALL ( 806 calls)
|
||||
newd : 0.58s CPU 0.56s WALL ( 734 calls)
|
||||
mix_rho : 0.90s CPU 0.92s WALL ( 656 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.08s CPU ( 3020 calls, 0.000 s avg)
|
||||
regterg : 2.99s CPU ( 1356 calls, 0.002 s avg)
|
||||
init_us_2 : 0.09s CPU 0.09s WALL ( 2800 calls)
|
||||
regterg : 2.39s CPU 2.45s WALL ( 1312 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 2.31s CPU ( 3585 calls, 0.001 s avg)
|
||||
s_psi : 0.04s CPU ( 3717 calls, 0.000 s avg)
|
||||
g_psi : 0.09s CPU ( 2213 calls, 0.000 s avg)
|
||||
rdiaghg : 0.27s CPU ( 3421 calls, 0.000 s avg)
|
||||
h_psi : 1.74s CPU 1.77s WALL ( 3403 calls)
|
||||
s_psi : 0.03s CPU 0.03s WALL ( 3403 calls)
|
||||
g_psi : 0.10s CPU 0.09s WALL ( 2075 calls)
|
||||
rdiaghg : 0.27s CPU 0.29s WALL ( 3239 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.03s CPU ( 3585 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.04s CPU 0.04s WALL ( 3403 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.07s CPU ( 5845 calls, 0.000 s avg)
|
||||
cft3 : 3.54s CPU ( 22760 calls, 0.000 s avg)
|
||||
cft3s : 2.84s CPU ( 26480 calls, 0.000 s avg)
|
||||
interpolate : 1.13s CPU ( 2868 calls, 0.000 s avg)
|
||||
davcio : 0.01s CPU ( 5048 calls, 0.000 s avg)
|
||||
calbec : 0.06s CPU 0.07s WALL ( 5355 calls)
|
||||
fft : 4.37s CPU 4.34s WALL ( 23434 calls)
|
||||
ffts : 0.43s CPU 0.43s WALL ( 2780 calls)
|
||||
fftw : 1.64s CPU 1.65s WALL ( 22616 calls)
|
||||
interpolate : 1.11s CPU 1.12s WALL ( 2780 calls)
|
||||
davcio : 0.01s CPU 0.08s WALL ( 4112 calls)
|
||||
|
||||
|
||||
PWSCF : 30.29s CPU 33.14s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:41:58 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,19 +1,26 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:34:28
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:41:58
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Waiting for input...
|
||||
Message from routine iosys:
|
||||
pot_extrapolation='second_order' not available, using 'atomic'
|
||||
Message from routine iosys:
|
||||
wfc_extrapolation='second_order' not available, using 'atomic'
|
||||
file HUSPBE.RRKJ3: wavefunction(s) nX renormalized
|
||||
|
||||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
initial path length = 4.2553 bohr
|
||||
initial inter-image distance = 0.6079 bohr
|
||||
|
||||
|
|
@ -24,7 +31,6 @@
|
|||
nstep = 50
|
||||
CI_scheme = manual
|
||||
first_last_opt = F
|
||||
coarse-grained phase-space = F
|
||||
use_freezing = F
|
||||
ds = 2.0000 a.u.
|
||||
k_max = 0.3000 a.u.
|
||||
|
|
@ -37,392 +43,392 @@
|
|||
|
||||
------------------------------ iteration 1 ------------------------------
|
||||
|
||||
tcpu = 0.0 self-consistency for image 1
|
||||
tcpu = 0.4 self-consistency for image 2
|
||||
tcpu = 0.9 self-consistency for image 3
|
||||
tcpu = 1.4 self-consistency for image 4
|
||||
tcpu = 1.8 self-consistency for image 5
|
||||
tcpu = 2.3 self-consistency for image 6
|
||||
tcpu = 2.8 self-consistency for image 7
|
||||
tcpu = 3.2 self-consistency for image 8
|
||||
tcpu = 0.1 self-consistency for image 1
|
||||
tcpu = 0.6 self-consistency for image 2
|
||||
tcpu = 1.1 self-consistency for image 3
|
||||
tcpu = 1.6 self-consistency for image 4
|
||||
tcpu = 2.1 self-consistency for image 5
|
||||
tcpu = 2.6 self-consistency for image 6
|
||||
tcpu = 3.1 self-consistency for image 7
|
||||
tcpu = 3.5 self-consistency for image 8
|
||||
|
||||
activation energy (->) = 1.627023 eV
|
||||
activation energy (->) = 1.627022 eV
|
||||
activation energy (<-) = 1.627022 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.1100938 1.835334 F
|
||||
3 -48.4128429 2.249253 F
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.1100937 1.835333 F
|
||||
3 -48.4128430 2.249253 F
|
||||
4 -47.8745493 1.873397 F
|
||||
5 -47.8745495 2.420081 F
|
||||
6 -48.4128433 2.249256 F
|
||||
7 -49.1100942 1.835336 F
|
||||
8 -49.5015717 0.010085 T
|
||||
5 -47.8745493 2.420081 F
|
||||
6 -48.4128430 2.249256 F
|
||||
7 -49.1100937 1.835336 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 4.255 bohr
|
||||
inter-image distance = 0.608 bohr
|
||||
|
||||
------------------------------ iteration 2 ------------------------------
|
||||
|
||||
tcpu = 3.6 self-consistency for image 2
|
||||
tcpu = 4.0 self-consistency for image 3
|
||||
tcpu = 4.5 self-consistency for image 4
|
||||
tcpu = 4.9 self-consistency for image 5
|
||||
tcpu = 5.4 self-consistency for image 6
|
||||
tcpu = 5.8 self-consistency for image 7
|
||||
tcpu = 4.0 self-consistency for image 2
|
||||
tcpu = 4.4 self-consistency for image 3
|
||||
tcpu = 5.0 self-consistency for image 4
|
||||
tcpu = 5.7 self-consistency for image 5
|
||||
tcpu = 6.1 self-consistency for image 6
|
||||
tcpu = 6.6 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 1.412949 eV
|
||||
activation energy (<-) = 1.412949 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.2214725 1.441566 F
|
||||
3 -48.6082416 1.973008 F
|
||||
4 -48.1159872 1.874398 F
|
||||
5 -48.0886229 2.278549 F
|
||||
6 -48.6082421 2.283326 F
|
||||
7 -49.2214728 1.441565 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.2214724 1.441566 F
|
||||
3 -48.6082414 1.973008 F
|
||||
4 -48.1159870 1.874399 F
|
||||
5 -48.0886228 2.278549 F
|
||||
6 -48.6082418 2.283327 F
|
||||
7 -49.2214727 1.441565 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 4.295 bohr
|
||||
inter-image distance = 0.614 bohr
|
||||
|
||||
------------------------------ iteration 3 ------------------------------
|
||||
|
||||
tcpu = 6.2 self-consistency for image 2
|
||||
tcpu = 6.6 self-consistency for image 3
|
||||
tcpu = 7.0 self-consistency for image 4
|
||||
tcpu = 7.5 self-consistency for image 5
|
||||
tcpu = 8.0 self-consistency for image 6
|
||||
tcpu = 8.4 self-consistency for image 7
|
||||
tcpu = 7.0 self-consistency for image 2
|
||||
tcpu = 7.4 self-consistency for image 3
|
||||
tcpu = 7.8 self-consistency for image 4
|
||||
tcpu = 8.3 self-consistency for image 5
|
||||
tcpu = 8.7 self-consistency for image 6
|
||||
tcpu = 9.1 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 1.105408 eV
|
||||
activation energy (<-) = 1.105408 eV
|
||||
activation energy (->) = 1.105409 eV
|
||||
activation energy (<-) = 1.105409 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.3726443 1.182447 F
|
||||
3 -48.8721068 1.707364 F
|
||||
4 -48.4621131 1.788230 F
|
||||
5 -48.3961638 2.051947 F
|
||||
6 -48.8265978 1.805922 F
|
||||
7 -49.3726446 1.081362 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.3726448 1.182217 F
|
||||
3 -48.8721066 1.707457 F
|
||||
4 -48.4621132 1.787887 F
|
||||
5 -48.3961632 2.051225 F
|
||||
6 -48.8265972 1.806298 F
|
||||
7 -49.3726450 1.081187 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 4.446 bohr
|
||||
inter-image distance = 0.635 bohr
|
||||
|
||||
------------------------------ iteration 4 ------------------------------
|
||||
|
||||
tcpu = 8.7 self-consistency for image 2
|
||||
tcpu = 9.2 self-consistency for image 3
|
||||
tcpu = 9.6 self-consistency for image 4
|
||||
tcpu = 10.1 self-consistency for image 5
|
||||
tcpu = 10.6 self-consistency for image 6
|
||||
tcpu = 11.0 self-consistency for image 7
|
||||
tcpu = 9.5 self-consistency for image 2
|
||||
tcpu = 10.1 self-consistency for image 3
|
||||
tcpu = 10.5 self-consistency for image 4
|
||||
tcpu = 11.0 self-consistency for image 5
|
||||
tcpu = 11.4 self-consistency for image 6
|
||||
tcpu = 11.8 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.785208 eV
|
||||
activation energy (<-) = 0.785208 eV
|
||||
activation energy (->) = 0.785235 eV
|
||||
activation energy (<-) = 0.785235 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4641967 0.789694 F
|
||||
3 -49.1299799 1.700998 F
|
||||
4 -48.8003356 1.691808 F
|
||||
5 -48.7163639 1.723974 F
|
||||
6 -49.0477612 1.385452 F
|
||||
7 -49.4587657 0.556098 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4641940 0.789817 F
|
||||
3 -49.1299966 1.700242 F
|
||||
4 -48.8003198 1.691728 F
|
||||
5 -48.7163362 1.723772 F
|
||||
6 -49.0477983 1.385371 F
|
||||
7 -49.4587625 0.556546 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 4.677 bohr
|
||||
inter-image distance = 0.668 bohr
|
||||
|
||||
------------------------------ iteration 5 ------------------------------
|
||||
|
||||
tcpu = 11.5 self-consistency for image 2
|
||||
tcpu = 11.9 self-consistency for image 3
|
||||
tcpu = 12.3 self-consistency for image 4
|
||||
tcpu = 12.8 self-consistency for image 5
|
||||
tcpu = 13.2 self-consistency for image 6
|
||||
tcpu = 13.7 self-consistency for image 7
|
||||
tcpu = 12.2 self-consistency for image 2
|
||||
tcpu = 12.7 self-consistency for image 3
|
||||
tcpu = 13.1 self-consistency for image 4
|
||||
tcpu = 13.5 self-consistency for image 5
|
||||
tcpu = 13.9 self-consistency for image 6
|
||||
tcpu = 14.3 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.485840 eV
|
||||
activation energy (<-) = 0.485840 eV
|
||||
activation energy (->) = 0.485880 eV
|
||||
activation energy (<-) = 0.485880 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4615585 1.159063 F
|
||||
3 -49.3253234 1.417974 F
|
||||
4 -49.0973352 1.412332 F
|
||||
5 -49.0157315 1.289996 F
|
||||
6 -49.2344215 1.267915 F
|
||||
7 -49.4669129 0.399649 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4615598 1.159090 F
|
||||
3 -49.3253225 1.417528 F
|
||||
4 -49.0973236 1.412117 F
|
||||
5 -49.0156916 1.289568 F
|
||||
6 -49.2344631 1.268168 F
|
||||
7 -49.4669114 0.400091 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 4.962 bohr
|
||||
inter-image distance = 0.709 bohr
|
||||
|
||||
------------------------------ iteration 6 ------------------------------
|
||||
|
||||
tcpu = 14.2 self-consistency for image 2
|
||||
tcpu = 14.6 self-consistency for image 3
|
||||
tcpu = 15.0 self-consistency for image 4
|
||||
tcpu = 15.4 self-consistency for image 5
|
||||
tcpu = 15.9 self-consistency for image 6
|
||||
tcpu = 16.3 self-consistency for image 7
|
||||
tcpu = 14.7 self-consistency for image 2
|
||||
tcpu = 15.4 self-consistency for image 3
|
||||
tcpu = 15.8 self-consistency for image 4
|
||||
tcpu = 16.3 self-consistency for image 5
|
||||
tcpu = 16.7 self-consistency for image 6
|
||||
tcpu = 17.1 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.259810 eV
|
||||
activation energy (<-) = 0.259810 eV
|
||||
activation energy (->) = 0.259833 eV
|
||||
activation energy (<-) = 0.259833 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.3698949 2.282453 F
|
||||
3 -49.3882934 1.718942 F
|
||||
4 -49.2968107 0.928915 F
|
||||
5 -49.2417615 0.763934 F
|
||||
6 -49.3467830 1.021430 F
|
||||
7 -49.4020516 1.655382 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.3699107 2.282047 F
|
||||
3 -49.3882974 1.718532 F
|
||||
4 -49.2968044 0.928988 F
|
||||
5 -49.2417387 0.764407 F
|
||||
6 -49.3468041 1.020641 F
|
||||
7 -49.4020696 1.655115 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.280 bohr
|
||||
inter-image distance = 0.754 bohr
|
||||
|
||||
------------------------------ iteration 7 ------------------------------
|
||||
|
||||
tcpu = 16.7 self-consistency for image 2
|
||||
tcpu = 17.1 self-consistency for image 3
|
||||
tcpu = 17.4 self-consistency for image 4
|
||||
tcpu = 17.9 self-consistency for image 5
|
||||
tcpu = 18.3 self-consistency for image 6
|
||||
tcpu = 18.7 self-consistency for image 7
|
||||
tcpu = 17.5 self-consistency for image 2
|
||||
tcpu = 17.9 self-consistency for image 3
|
||||
tcpu = 18.3 self-consistency for image 4
|
||||
tcpu = 18.7 self-consistency for image 5
|
||||
tcpu = 19.1 self-consistency for image 6
|
||||
tcpu = 19.5 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.324486 eV
|
||||
activation energy (<-) = 0.324486 eV
|
||||
activation energy (->) = 0.324485 eV
|
||||
activation energy (<-) = 0.324485 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4748746 0.845328 F
|
||||
3 -49.3984713 0.620382 F
|
||||
4 -49.2470924 1.155488 F
|
||||
5 -49.1770858 0.976258 F
|
||||
6 -49.3346447 0.691031 F
|
||||
7 -49.4697254 0.261868 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4748753 0.845179 F
|
||||
3 -49.3984736 0.620670 F
|
||||
4 -49.2470972 1.155714 F
|
||||
5 -49.1770869 0.976409 F
|
||||
6 -49.3346679 0.690781 F
|
||||
7 -49.4697603 0.261853 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.078 bohr
|
||||
inter-image distance = 0.725 bohr
|
||||
|
||||
------------------------------ iteration 8 ------------------------------
|
||||
|
||||
tcpu = 19.1 self-consistency for image 2
|
||||
tcpu = 19.5 self-consistency for image 3
|
||||
tcpu = 19.9 self-consistency for image 4
|
||||
tcpu = 20.3 self-consistency for image 5
|
||||
tcpu = 20.7 self-consistency for image 6
|
||||
tcpu = 21.2 self-consistency for image 7
|
||||
tcpu = 20.7 self-consistency for image 2
|
||||
tcpu = 21.1 self-consistency for image 3
|
||||
tcpu = 21.4 self-consistency for image 4
|
||||
tcpu = 21.9 self-consistency for image 5
|
||||
tcpu = 22.3 self-consistency for image 6
|
||||
tcpu = 22.6 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.242973 eV
|
||||
activation energy (<-) = 0.242972 eV
|
||||
activation energy (->) = 0.242949 eV
|
||||
activation energy (<-) = 0.242949 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4777666 0.315827 F
|
||||
3 -49.4129952 0.468843 F
|
||||
4 -49.3177805 0.698834 F
|
||||
5 -49.2585994 0.610440 F
|
||||
6 -49.3692902 0.287423 F
|
||||
7 -49.4708242 0.244711 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4777659 0.315803 F
|
||||
3 -49.4129909 0.469334 F
|
||||
4 -49.3177929 0.698698 F
|
||||
5 -49.2586232 0.610415 F
|
||||
6 -49.3692942 0.286745 F
|
||||
7 -49.4708246 0.244604 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.203 bohr
|
||||
inter-image distance = 0.743 bohr
|
||||
|
||||
------------------------------ iteration 9 ------------------------------
|
||||
|
||||
tcpu = 21.5 self-consistency for image 2
|
||||
tcpu = 21.8 self-consistency for image 3
|
||||
tcpu = 22.2 self-consistency for image 4
|
||||
tcpu = 22.6 self-consistency for image 5
|
||||
tcpu = 23.0 self-consistency for image 6
|
||||
tcpu = 23.4 self-consistency for image 7
|
||||
tcpu = 23.0 self-consistency for image 2
|
||||
tcpu = 23.3 self-consistency for image 3
|
||||
tcpu = 23.6 self-consistency for image 4
|
||||
tcpu = 24.0 self-consistency for image 5
|
||||
tcpu = 24.4 self-consistency for image 6
|
||||
tcpu = 24.8 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.213959 eV
|
||||
activation energy (<-) = 0.213958 eV
|
||||
activation energy (->) = 0.213953 eV
|
||||
activation energy (<-) = 0.213953 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4807000 0.205805 F
|
||||
3 -49.4218479 0.115228 F
|
||||
4 -49.3393440 0.201623 F
|
||||
5 -49.2876134 0.317567 F
|
||||
6 -49.3758197 0.208490 F
|
||||
7 -49.4701484 0.159258 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4807001 0.206124 F
|
||||
3 -49.4218489 0.114104 F
|
||||
4 -49.3393431 0.201013 F
|
||||
5 -49.2876191 0.317599 F
|
||||
6 -49.3758127 0.208552 F
|
||||
7 -49.4701512 0.159182 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.269 bohr
|
||||
inter-image distance = 0.753 bohr
|
||||
|
||||
------------------------------ iteration 10 ------------------------------
|
||||
|
||||
tcpu = 23.7 self-consistency for image 2
|
||||
tcpu = 24.0 self-consistency for image 3
|
||||
tcpu = 24.4 self-consistency for image 4
|
||||
tcpu = 24.7 self-consistency for image 5
|
||||
tcpu = 25.1 self-consistency for image 6
|
||||
tcpu = 25.4 self-consistency for image 7
|
||||
tcpu = 25.4 self-consistency for image 2
|
||||
tcpu = 25.7 self-consistency for image 3
|
||||
tcpu = 26.0 self-consistency for image 4
|
||||
tcpu = 26.4 self-consistency for image 5
|
||||
tcpu = 26.7 self-consistency for image 6
|
||||
tcpu = 27.0 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.207512 eV
|
||||
activation energy (<-) = 0.207512 eV
|
||||
activation energy (->) = 0.207506 eV
|
||||
activation energy (<-) = 0.207506 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4825895 0.043827 F
|
||||
3 -49.4224318 0.112095 F
|
||||
4 -49.3427277 0.144235 F
|
||||
5 -49.2940597 0.181841 F
|
||||
6 -49.3731831 0.120093 F
|
||||
7 -49.4705282 0.154405 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4825887 0.043713 F
|
||||
3 -49.4224316 0.112099 F
|
||||
4 -49.3427262 0.144722 F
|
||||
5 -49.2940654 0.181990 F
|
||||
6 -49.3731747 0.120321 F
|
||||
7 -49.4705286 0.154368 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.284 bohr
|
||||
inter-image distance = 0.755 bohr
|
||||
|
||||
------------------------------ iteration 11 ------------------------------
|
||||
|
||||
tcpu = 25.8 self-consistency for image 2
|
||||
tcpu = 26.2 self-consistency for image 3
|
||||
tcpu = 26.4 self-consistency for image 4
|
||||
tcpu = 26.7 self-consistency for image 5
|
||||
tcpu = 27.1 self-consistency for image 6
|
||||
tcpu = 27.4 self-consistency for image 7
|
||||
tcpu = 27.3 self-consistency for image 2
|
||||
tcpu = 27.6 self-consistency for image 3
|
||||
tcpu = 27.9 self-consistency for image 4
|
||||
tcpu = 28.2 self-consistency for image 5
|
||||
tcpu = 28.5 self-consistency for image 6
|
||||
tcpu = 28.8 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.205588 eV
|
||||
activation energy (<-) = 0.205588 eV
|
||||
activation energy (->) = 0.205579 eV
|
||||
activation energy (<-) = 0.205579 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4823437 0.073923 F
|
||||
3 -49.4235216 0.114639 F
|
||||
4 -49.3409226 0.105154 F
|
||||
5 -49.2959839 0.114970 F
|
||||
6 -49.3722139 0.118893 F
|
||||
7 -49.4695203 0.042260 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4823449 0.074040 F
|
||||
3 -49.4235272 0.115104 F
|
||||
4 -49.3409200 0.105407 F
|
||||
5 -49.2959926 0.114731 F
|
||||
6 -49.3722116 0.118483 F
|
||||
7 -49.4695184 0.042228 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.295 bohr
|
||||
inter-image distance = 0.756 bohr
|
||||
|
||||
------------------------------ iteration 12 ------------------------------
|
||||
|
||||
tcpu = 27.7 self-consistency for image 2
|
||||
tcpu = 28.1 self-consistency for image 3
|
||||
tcpu = 28.5 self-consistency for image 4
|
||||
tcpu = 28.9 self-consistency for image 5
|
||||
tcpu = 29.3 self-consistency for image 6
|
||||
tcpu = 29.7 self-consistency for image 7
|
||||
tcpu = 29.1 self-consistency for image 2
|
||||
tcpu = 29.4 self-consistency for image 3
|
||||
tcpu = 29.7 self-consistency for image 4
|
||||
tcpu = 30.1 self-consistency for image 5
|
||||
tcpu = 30.5 self-consistency for image 6
|
||||
tcpu = 30.9 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.226200 eV
|
||||
activation energy (<-) = 0.226200 eV
|
||||
activation energy (->) = 0.225845 eV
|
||||
activation energy (<-) = 0.225845 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4835929 0.333173 F
|
||||
3 -49.4234777 0.134633 F
|
||||
4 -49.3386082 0.507567 F
|
||||
5 -49.2753718 0.509592 F
|
||||
6 -49.3632506 0.177249 F
|
||||
7 -49.4648982 0.233044 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4835888 0.332398 F
|
||||
3 -49.4234675 0.133828 F
|
||||
4 -49.3386502 0.503810 F
|
||||
5 -49.2757270 0.505575 F
|
||||
6 -49.3633323 0.175445 F
|
||||
7 -49.4649352 0.231053 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.436 bohr
|
||||
inter-image distance = 0.777 bohr
|
||||
path length = 5.435 bohr
|
||||
inter-image distance = 0.776 bohr
|
||||
|
||||
------------------------------ iteration 13 ------------------------------
|
||||
|
||||
tcpu = 30.1 self-consistency for image 2
|
||||
tcpu = 30.4 self-consistency for image 3
|
||||
tcpu = 30.7 self-consistency for image 4
|
||||
tcpu = 31.1 self-consistency for image 5
|
||||
tcpu = 31.5 self-consistency for image 6
|
||||
tcpu = 31.9 self-consistency for image 7
|
||||
tcpu = 31.3 self-consistency for image 2
|
||||
tcpu = 31.6 self-consistency for image 3
|
||||
tcpu = 31.9 self-consistency for image 4
|
||||
tcpu = 32.2 self-consistency for image 5
|
||||
tcpu = 32.6 self-consistency for image 6
|
||||
tcpu = 33.0 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.204239 eV
|
||||
activation energy (->) = 0.204238 eV
|
||||
activation energy (<-) = 0.204238 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4828126 0.041643 F
|
||||
3 -49.4234578 0.086378 F
|
||||
4 -49.3412871 0.011615 F
|
||||
5 -49.2973333 0.018977 F
|
||||
6 -49.3703590 0.021465 F
|
||||
7 -49.4686954 0.053528 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4828117 0.041682 F
|
||||
3 -49.4234529 0.085937 F
|
||||
4 -49.3412878 0.011401 F
|
||||
5 -49.2973337 0.018905 F
|
||||
6 -49.3703612 0.020972 F
|
||||
7 -49.4686946 0.053204 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.326 bohr
|
||||
inter-image distance = 0.761 bohr
|
||||
|
||||
------------------------------ iteration 14 ------------------------------
|
||||
|
||||
tcpu = 32.3 self-consistency for image 2
|
||||
tcpu = 32.5 self-consistency for image 3
|
||||
tcpu = 32.8 self-consistency for image 4
|
||||
tcpu = 33.1 self-consistency for image 5
|
||||
tcpu = 33.4 self-consistency for image 6
|
||||
tcpu = 33.8 self-consistency for image 7
|
||||
tcpu = 33.3 self-consistency for image 2
|
||||
tcpu = 33.6 self-consistency for image 3
|
||||
tcpu = 33.8 self-consistency for image 4
|
||||
tcpu = 34.1 self-consistency for image 5
|
||||
tcpu = 34.4 self-consistency for image 6
|
||||
tcpu = 34.6 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.204225 eV
|
||||
activation energy (<-) = 0.204225 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4826625 0.053179 F
|
||||
3 -49.4226075 0.013443 F
|
||||
4 -49.3414942 0.040406 F
|
||||
5 -49.2973470 0.007053 F
|
||||
6 -49.3707827 0.030986 F
|
||||
7 -49.4684940 0.004572 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4826619 0.053027 F
|
||||
3 -49.4226070 0.013845 F
|
||||
4 -49.3414912 0.040352 F
|
||||
5 -49.2973471 0.007594 F
|
||||
6 -49.3707811 0.030991 F
|
||||
7 -49.4684941 0.004624 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.323 bohr
|
||||
inter-image distance = 0.760 bohr
|
||||
|
||||
------------------------------ iteration 15 ------------------------------
|
||||
|
||||
tcpu = 34.0 self-consistency for image 2
|
||||
tcpu = 34.2 self-consistency for image 3
|
||||
tcpu = 34.5 self-consistency for image 4
|
||||
tcpu = 34.8 self-consistency for image 5
|
||||
tcpu = 35.1 self-consistency for image 6
|
||||
tcpu = 35.3 self-consistency for image 7
|
||||
tcpu = 34.9 self-consistency for image 2
|
||||
tcpu = 35.2 self-consistency for image 3
|
||||
tcpu = 35.5 self-consistency for image 4
|
||||
tcpu = 35.8 self-consistency for image 5
|
||||
tcpu = 36.0 self-consistency for image 6
|
||||
tcpu = 36.3 self-consistency for image 7
|
||||
|
||||
activation energy (->) = 0.204237 eV
|
||||
activation energy (<-) = 0.204237 eV
|
||||
|
||||
image energy (eV) error (eV/A) frozen
|
||||
|
||||
1 -49.5015720 0.010102 T
|
||||
2 -49.4825488 0.026366 F
|
||||
3 -49.4226357 0.037508 F
|
||||
4 -49.3410665 0.009524 F
|
||||
5 -49.2973345 0.016176 F
|
||||
6 -49.3702981 0.001923 F
|
||||
7 -49.4684194 0.016381 F
|
||||
8 -49.5015717 0.010085 T
|
||||
1 -49.5015717 0.010107 T
|
||||
2 -49.4825483 0.026401 F
|
||||
3 -49.4226334 0.037482 F
|
||||
4 -49.3410632 0.009293 F
|
||||
5 -49.2973346 0.016397 F
|
||||
6 -49.3702994 0.001638 F
|
||||
7 -49.4684199 0.016378 F
|
||||
8 -49.5015717 0.010086 T
|
||||
|
||||
path length = 5.326 bohr
|
||||
inter-image distance = 0.761 bohr
|
||||
|
|
@ -432,41 +438,49 @@
|
|||
|
||||
neb: convergence achieved in 15 iterations
|
||||
|
||||
PWSCF : 35.57s CPU time, 38.28s wall time
|
||||
|
||||
init_run : 5.50s CPU ( 92 calls, 0.060 s avg)
|
||||
electrons : 23.06s CPU ( 92 calls, 0.251 s avg)
|
||||
update_pot : 2.84s CPU ( 84 calls, 0.034 s avg)
|
||||
forces : 0.93s CPU ( 92 calls, 0.010 s avg)
|
||||
init_run : 5.61s CPU 5.70s WALL ( 92 calls)
|
||||
electrons : 20.50s CPU 22.26s WALL ( 92 calls)
|
||||
update_pot : 2.57s CPU 2.84s WALL ( 84 calls)
|
||||
forces : 0.70s CPU 0.72s WALL ( 92 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU ( 92 calls, 0.000 s avg)
|
||||
potinit : 1.97s CPU ( 92 calls, 0.021 s avg)
|
||||
wfcinit : 0.02s CPU 0.03s WALL ( 92 calls)
|
||||
potinit : 2.03s CPU 2.08s WALL ( 92 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 3.31s CPU ( 738 calls, 0.004 s avg)
|
||||
sum_band : 3.25s CPU ( 738 calls, 0.004 s avg)
|
||||
v_of_rho : 15.87s CPU ( 900 calls, 0.018 s avg)
|
||||
newd : 0.57s CPU ( 816 calls, 0.001 s avg)
|
||||
mix_rho : 0.94s CPU ( 738 calls, 0.001 s avg)
|
||||
c_bands : 2.60s CPU 2.68s WALL ( 684 calls)
|
||||
sum_band : 2.26s CPU 2.28s WALL ( 684 calls)
|
||||
v_of_rho : 15.26s CPU 15.67s WALL ( 850 calls)
|
||||
newd : 0.58s CPU 0.58s WALL ( 766 calls)
|
||||
mix_rho : 0.90s CPU 0.93s WALL ( 684 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.10s CPU ( 3308 calls, 0.000 s avg)
|
||||
regterg : 3.21s CPU ( 1476 calls, 0.002 s avg)
|
||||
init_us_2 : 0.09s CPU 0.09s WALL ( 2936 calls)
|
||||
regterg : 2.50s CPU 2.55s WALL ( 1368 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 2.51s CPU ( 3834 calls, 0.001 s avg)
|
||||
s_psi : 0.02s CPU ( 3990 calls, 0.000 s avg)
|
||||
g_psi : 0.10s CPU ( 2342 calls, 0.000 s avg)
|
||||
rdiaghg : 0.31s CPU ( 3622 calls, 0.000 s avg)
|
||||
h_psi : 1.79s CPU 1.84s WALL ( 3532 calls)
|
||||
s_psi : 0.04s CPU 0.03s WALL ( 3532 calls)
|
||||
g_psi : 0.10s CPU 0.10s WALL ( 2148 calls)
|
||||
rdiaghg : 0.29s CPU 0.30s WALL ( 3328 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.04s CPU ( 3834 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.03s CPU 0.04s WALL ( 3532 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.06s CPU ( 6358 calls, 0.000 s avg)
|
||||
cft3 : 3.88s CPU ( 24716 calls, 0.000 s avg)
|
||||
cft3s : 3.13s CPU ( 28612 calls, 0.000 s avg)
|
||||
interpolate : 1.25s CPU ( 3108 calls, 0.000 s avg)
|
||||
davcio : 0.02s CPU ( 5576 calls, 0.000 s avg)
|
||||
calbec : 0.08s CPU 0.07s WALL ( 5636 calls)
|
||||
fft : 4.57s CPU 4.57s WALL ( 24610 calls)
|
||||
ffts : 0.49s CPU 0.46s WALL ( 2900 calls)
|
||||
fftw : 1.71s CPU 1.71s WALL ( 23562 calls)
|
||||
interpolate : 1.15s CPU 1.18s WALL ( 2900 calls)
|
||||
davcio : 0.01s CPU 0.07s WALL ( 4304 calls)
|
||||
|
||||
|
||||
PWSCF : 32.65s CPU 36.57s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:42:34 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,17 +1,21 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:35: 6
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:42:34
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Waiting for input...
|
||||
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
||||
Generating pointlists ...
|
||||
new r_m : 0.3572
|
||||
new r_m : 0.3572 for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 3
|
||||
|
|
@ -27,6 +31,7 @@
|
|||
mixing beta = 0.2000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
Noncollinear calculation without spin-orbit
|
||||
|
||||
|
||||
|
|
@ -34,9 +39,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 1.000000 )
|
||||
|
|
@ -45,6 +50,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 22 gaussian broad. (Ry)= 0.0500 ngauss = -1
|
||||
number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270
|
||||
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541
|
||||
|
|
@ -123,9 +129,9 @@
|
|||
==============================================================================
|
||||
Starting wfc are 12 atomic + 4 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.74 secs
|
||||
total cpu time spent up to now is 0.67 secs
|
||||
|
||||
per-process dynamical memory: 9.0 Mb
|
||||
per-process dynamical memory: 8.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -142,7 +148,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 1.39 secs
|
||||
total cpu time spent up to now is 1.26 secs
|
||||
|
||||
total energy = -55.68101049 Ry
|
||||
Harris-Foulkes estimate = -55.73563902 Ry
|
||||
|
|
@ -164,7 +170,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 1.89 secs
|
||||
total cpu time spent up to now is 1.69 secs
|
||||
|
||||
total energy = -55.68593489 Ry
|
||||
Harris-Foulkes estimate = -55.69968318 Ry
|
||||
|
|
@ -186,7 +192,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 2.43 secs
|
||||
total cpu time spent up to now is 2.14 secs
|
||||
|
||||
total energy = -55.69768615 Ry
|
||||
Harris-Foulkes estimate = -55.69253312 Ry
|
||||
|
|
@ -208,7 +214,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 3.09 secs
|
||||
total cpu time spent up to now is 2.71 secs
|
||||
|
||||
total energy = -55.69801655 Ry
|
||||
Harris-Foulkes estimate = -55.70004879 Ry
|
||||
|
|
@ -230,7 +236,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 3.66 secs
|
||||
total cpu time spent up to now is 3.19 secs
|
||||
|
||||
total energy = -55.69955475 Ry
|
||||
Harris-Foulkes estimate = -55.69964716 Ry
|
||||
|
|
@ -252,7 +258,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.26 secs
|
||||
total cpu time spent up to now is 3.72 secs
|
||||
|
||||
total energy = -55.69966549 Ry
|
||||
Harris-Foulkes estimate = -55.69968499 Ry
|
||||
|
|
@ -274,7 +280,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.85 secs
|
||||
total cpu time spent up to now is 4.22 secs
|
||||
|
||||
total energy = -55.69967276 Ry
|
||||
Harris-Foulkes estimate = -55.69969592 Ry
|
||||
|
|
@ -296,7 +302,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 5.35 secs
|
||||
total cpu time spent up to now is 4.65 secs
|
||||
|
||||
total energy = -55.69968029 Ry
|
||||
Harris-Foulkes estimate = -55.69968319 Ry
|
||||
|
|
@ -318,7 +324,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 5.85 secs
|
||||
total cpu time spent up to now is 5.08 secs
|
||||
|
||||
total energy = -55.69966422 Ry
|
||||
Harris-Foulkes estimate = -55.69968217 Ry
|
||||
|
|
@ -340,7 +346,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 6.35 secs
|
||||
total cpu time spent up to now is 5.51 secs
|
||||
|
||||
total energy = -55.69968199 Ry
|
||||
Harris-Foulkes estimate = -55.69968103 Ry
|
||||
|
|
@ -362,7 +368,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 6.96 secs
|
||||
total cpu time spent up to now is 6.03 secs
|
||||
|
||||
total energy = -55.69967936 Ry
|
||||
Harris-Foulkes estimate = -55.69968447 Ry
|
||||
|
|
@ -374,14 +380,6 @@
|
|||
iteration # 12 ecut= 25.00 Ry beta=0.20
|
||||
CG style diagonalization
|
||||
ethr = 4.35E-08, avg # of iterations = 3.5
|
||||
80 -2.000000 -2.000000 -2.000000 -0.247697E-02 0.170296E-18
|
||||
81 2.000000 -2.000000 -2.000000 -0.247697E-02 0.743083E-18
|
||||
82 -2.000000 2.000000 -2.000000 -0.247697E-02 0.319276E-18
|
||||
83 -2.000000 -2.000000 2.000000 -0.247697E-02 0.152466E-19
|
||||
84 2.000000 2.000000 -2.000000 -0.247697E-02 0.358502E-19
|
||||
85 2.000000 -2.000000 2.000000 -0.247697E-02 0.275631E-18
|
||||
86 -2.000000 2.000000 2.000000 -0.247697E-02 -0.331660E-18
|
||||
87 2.000000 2.000000 2.000000 -0.247697E-02 -0.244237E-19
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
|
|
@ -392,7 +390,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 7.50 secs
|
||||
total cpu time spent up to now is 6.49 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -527,39 +525,47 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 7.59s CPU time, 7.75s wall time
|
||||
|
||||
init_run : 0.60s CPU
|
||||
electrons : 6.75s CPU
|
||||
init_run : 0.59s CPU 0.59s WALL ( 1 calls)
|
||||
electrons : 5.66s CPU 5.82s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.11s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.09s CPU 0.09s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 5.10s CPU ( 12 calls, 0.425 s avg)
|
||||
sum_band : 1.25s CPU ( 12 calls, 0.104 s avg)
|
||||
v_of_rho : 0.07s CPU ( 13 calls, 0.005 s avg)
|
||||
newd : 0.19s CPU ( 13 calls, 0.015 s avg)
|
||||
mix_rho : 0.04s CPU ( 12 calls, 0.004 s avg)
|
||||
c_bands : 4.17s CPU 4.26s WALL ( 12 calls)
|
||||
sum_band : 1.08s CPU 1.11s WALL ( 12 calls)
|
||||
v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls)
|
||||
newd : 0.19s CPU 0.19s WALL ( 13 calls)
|
||||
mix_rho : 0.05s CPU 0.05s WALL ( 12 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.04s CPU ( 550 calls, 0.000 s avg)
|
||||
ccgdiagg : 3.93s CPU ( 264 calls, 0.015 s avg)
|
||||
wfcrot : 1.26s CPU ( 264 calls, 0.005 s avg)
|
||||
init_us_2 : 0.04s CPU 0.04s WALL ( 550 calls)
|
||||
ccgdiagg : 3.26s CPU 3.31s WALL ( 264 calls)
|
||||
wfcrot : 0.97s CPU 0.98s WALL ( 264 calls)
|
||||
|
||||
Called by *cgdiagg:
|
||||
h_psi : 4.25s CPU ( 11466 calls, 0.000 s avg)
|
||||
s_psi : 0.31s CPU ( 22668 calls, 0.000 s avg)
|
||||
cdiaghg : 0.04s CPU ( 264 calls, 0.000 s avg)
|
||||
h_psi : 3.23s CPU 3.31s WALL ( 11466 calls)
|
||||
s_psi : 0.33s CPU 0.33s WALL ( 22668 calls)
|
||||
cdiaghg : 0.03s CPU 0.03s WALL ( 264 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.17s CPU ( 11466 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.17s CPU 0.19s WALL ( 11466 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.38s CPU ( 22932 calls, 0.000 s avg)
|
||||
cft3 : 0.13s CPU ( 359 calls, 0.000 s avg)
|
||||
cft3s : 3.42s CPU ( 70252 calls, 0.000 s avg)
|
||||
interpolate : 0.05s CPU ( 100 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 814 calls, 0.000 s avg)
|
||||
calbec : 0.38s CPU 0.36s WALL ( 22932 calls)
|
||||
fft : 0.17s CPU 0.17s WALL ( 407 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 100 calls)
|
||||
fftw : 2.28s CPU 2.27s WALL ( 70152 calls)
|
||||
interpolate : 0.05s CPU 0.05s WALL ( 100 calls)
|
||||
davcio : 0.00s CPU 0.03s WALL ( 814 calls)
|
||||
|
||||
|
||||
PWSCF : 6.40s CPU 6.60s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:42:41 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,17 +1,21 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:35:14
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:42:41
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Waiting for input...
|
||||
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
||||
Generating pointlists ...
|
||||
new r_m : 0.3572
|
||||
new r_m : 0.3572 for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 3
|
||||
|
|
@ -27,6 +31,7 @@
|
|||
mixing beta = 0.2000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
Noncollinear calculation without spin-orbit
|
||||
|
||||
|
||||
|
|
@ -34,9 +39,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 1.000000 )
|
||||
|
|
@ -45,6 +50,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 22 gaussian broad. (Ry)= 0.0500 ngauss = -1
|
||||
number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270
|
||||
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541
|
||||
|
|
@ -126,9 +132,9 @@
|
|||
==============================================================================
|
||||
Starting wfc are 12 atomic + 4 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.65 secs
|
||||
total cpu time spent up to now is 0.66 secs
|
||||
|
||||
per-process dynamical memory: 9.0 Mb
|
||||
per-process dynamical memory: 8.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -147,7 +153,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 1.26 secs
|
||||
total cpu time spent up to now is 1.19 secs
|
||||
|
||||
total energy = -55.69282469 Ry
|
||||
Harris-Foulkes estimate = -55.74047916 Ry
|
||||
|
|
@ -172,7 +178,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 1.64 secs
|
||||
total cpu time spent up to now is 1.53 secs
|
||||
|
||||
total energy = -55.68005815 Ry
|
||||
Harris-Foulkes estimate = -55.70228344 Ry
|
||||
|
|
@ -197,7 +203,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 2.09 secs
|
||||
total cpu time spent up to now is 1.92 secs
|
||||
|
||||
total energy = -55.69823091 Ry
|
||||
Harris-Foulkes estimate = -55.69347498 Ry
|
||||
|
|
@ -222,7 +228,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 2.66 secs
|
||||
total cpu time spent up to now is 2.41 secs
|
||||
|
||||
total energy = -55.69938139 Ry
|
||||
Harris-Foulkes estimate = -55.69891335 Ry
|
||||
|
|
@ -247,7 +253,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 3.12 secs
|
||||
total cpu time spent up to now is 2.82 secs
|
||||
|
||||
total energy = -55.69965000 Ry
|
||||
Harris-Foulkes estimate = -55.69965759 Ry
|
||||
|
|
@ -272,7 +278,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 3.64 secs
|
||||
total cpu time spent up to now is 3.27 secs
|
||||
|
||||
total energy = -55.69967480 Ry
|
||||
Harris-Foulkes estimate = -55.69967447 Ry
|
||||
|
|
@ -297,7 +303,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.03 secs
|
||||
total cpu time spent up to now is 3.61 secs
|
||||
|
||||
total energy = -55.69966537 Ry
|
||||
Harris-Foulkes estimate = -55.69967666 Ry
|
||||
|
|
@ -322,7 +328,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.47 secs
|
||||
total cpu time spent up to now is 3.99 secs
|
||||
|
||||
total energy = -55.69968182 Ry
|
||||
Harris-Foulkes estimate = -55.69968209 Ry
|
||||
|
|
@ -336,14 +342,6 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.89E-08, avg # of iterations = 2.5
|
||||
constraint energy (Ryd) = 0.00000000
|
||||
80 -2.000000 -2.000000 -2.000000 -0.247701E-02 0.149054E-18
|
||||
81 2.000000 -2.000000 -2.000000 -0.247701E-02 0.298995E-18
|
||||
82 -2.000000 2.000000 -2.000000 -0.247701E-02 -0.952831E-19
|
||||
83 -2.000000 -2.000000 2.000000 -0.247701E-02 -0.369495E-18
|
||||
84 2.000000 2.000000 -2.000000 -0.247701E-02 -0.229754E-18
|
||||
85 2.000000 -2.000000 2.000000 -0.247701E-02 0.352482E-18
|
||||
86 -2.000000 2.000000 2.000000 -0.247701E-02 0.557159E-19
|
||||
87 2.000000 2.000000 2.000000 -0.247701E-02 0.815358E-19
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
|
|
@ -355,7 +353,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.91 secs
|
||||
total cpu time spent up to now is 4.37 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -491,39 +489,47 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 5.00s CPU time, 5.10s wall time
|
||||
|
||||
init_run : 0.60s CPU
|
||||
electrons : 4.26s CPU
|
||||
init_run : 0.58s CPU 0.59s WALL ( 1 calls)
|
||||
electrons : 3.64s CPU 3.71s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.11s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.08s CPU 0.09s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 3.03s CPU ( 9 calls, 0.337 s avg)
|
||||
sum_band : 0.93s CPU ( 9 calls, 0.104 s avg)
|
||||
v_of_rho : 0.06s CPU ( 10 calls, 0.006 s avg)
|
||||
newd : 0.15s CPU ( 10 calls, 0.015 s avg)
|
||||
mix_rho : 0.03s CPU ( 9 calls, 0.004 s avg)
|
||||
c_bands : 2.53s CPU 2.56s WALL ( 9 calls)
|
||||
sum_band : 0.82s CPU 0.83s WALL ( 9 calls)
|
||||
v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls)
|
||||
newd : 0.14s CPU 0.14s WALL ( 10 calls)
|
||||
mix_rho : 0.04s CPU 0.04s WALL ( 9 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 418 calls, 0.000 s avg)
|
||||
cegterg : 2.91s CPU ( 198 calls, 0.015 s avg)
|
||||
init_us_2 : 0.03s CPU 0.03s WALL ( 418 calls)
|
||||
cegterg : 2.42s CPU 2.43s WALL ( 198 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 2.12s CPU ( 705 calls, 0.003 s avg)
|
||||
s_psi : 0.07s CPU ( 705 calls, 0.000 s avg)
|
||||
g_psi : 0.06s CPU ( 485 calls, 0.000 s avg)
|
||||
cdiaghg : 0.45s CPU ( 683 calls, 0.001 s avg)
|
||||
h_psi : 1.59s CPU 1.61s WALL ( 705 calls)
|
||||
s_psi : 0.06s CPU 0.06s WALL ( 705 calls)
|
||||
g_psi : 0.06s CPU 0.05s WALL ( 485 calls)
|
||||
cdiaghg : 0.46s CPU 0.46s WALL ( 683 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.06s CPU ( 705 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.06s CPU 0.06s WALL ( 705 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.06s CPU ( 903 calls, 0.000 s avg)
|
||||
cft3 : 0.09s CPU ( 272 calls, 0.000 s avg)
|
||||
cft3s : 1.89s CPU ( 38188 calls, 0.000 s avg)
|
||||
interpolate : 0.03s CPU ( 76 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 616 calls, 0.000 s avg)
|
||||
calbec : 0.06s CPU 0.07s WALL ( 903 calls)
|
||||
fft : 0.13s CPU 0.13s WALL ( 308 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 76 calls)
|
||||
fftw : 1.23s CPU 1.24s WALL ( 38112 calls)
|
||||
interpolate : 0.04s CPU 0.04s WALL ( 76 calls)
|
||||
davcio : 0.00s CPU 0.02s WALL ( 616 calls)
|
||||
|
||||
|
||||
PWSCF : 4.38s CPU 4.48s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:42:45 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,17 +1,21 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:35:19
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:42:45
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Waiting for input...
|
||||
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
||||
Generating pointlists ...
|
||||
new r_m : 0.3572
|
||||
new r_m : 0.3572 for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 3
|
||||
|
|
@ -27,6 +31,7 @@
|
|||
mixing beta = 0.2000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
Noncollinear calculation without spin-orbit
|
||||
|
||||
|
||||
|
|
@ -34,9 +39,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 1.000000 )
|
||||
|
|
@ -45,6 +50,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 70 gaussian broad. (Ry)= 0.0500 ngauss = -1
|
||||
number of k points= 70 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0135135
|
||||
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0135135
|
||||
|
|
@ -174,9 +180,9 @@
|
|||
==============================================================================
|
||||
Starting wfc are 12 atomic + 4 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.90 secs
|
||||
total cpu time spent up to now is 0.85 secs
|
||||
|
||||
per-process dynamical memory: 9.0 Mb
|
||||
per-process dynamical memory: 8.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -195,7 +201,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 2.68 secs
|
||||
total cpu time spent up to now is 2.47 secs
|
||||
|
||||
total energy = -55.70589717 Ry
|
||||
Harris-Foulkes estimate = -55.76528052 Ry
|
||||
|
|
@ -220,7 +226,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 3.75 secs
|
||||
total cpu time spent up to now is 3.38 secs
|
||||
|
||||
total energy = -55.68123633 Ry
|
||||
Harris-Foulkes estimate = -55.71643791 Ry
|
||||
|
|
@ -245,7 +251,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.99 secs
|
||||
total cpu time spent up to now is 4.44 secs
|
||||
|
||||
total energy = -55.69771277 Ry
|
||||
Harris-Foulkes estimate = -55.69837985 Ry
|
||||
|
|
@ -270,7 +276,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 6.55 secs
|
||||
total cpu time spent up to now is 5.79 secs
|
||||
|
||||
total energy = -55.69208638 Ry
|
||||
Harris-Foulkes estimate = -55.69901161 Ry
|
||||
|
|
@ -295,7 +301,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 7.86 secs
|
||||
total cpu time spent up to now is 6.90 secs
|
||||
|
||||
total energy = -55.69104534 Ry
|
||||
Harris-Foulkes estimate = -55.69395753 Ry
|
||||
|
|
@ -320,7 +326,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 9.10 secs
|
||||
total cpu time spent up to now is 7.97 secs
|
||||
|
||||
total energy = -55.69055241 Ry
|
||||
Harris-Foulkes estimate = -55.69189654 Ry
|
||||
|
|
@ -333,7 +339,7 @@
|
|||
iteration # 7 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.70E-06, avg # of iterations = 3.0
|
||||
constraint energy (Ryd) = 1.30472548
|
||||
constraint energy (Ryd) = 1.30472547
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
|
|
@ -345,7 +351,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 10.50 secs
|
||||
total cpu time spent up to now is 9.20 secs
|
||||
|
||||
total energy = -55.69060113 Ry
|
||||
Harris-Foulkes estimate = -55.69076532 Ry
|
||||
|
|
@ -358,7 +364,7 @@
|
|||
iteration # 8 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.31E-07, avg # of iterations = 1.0
|
||||
constraint energy (Ryd) = 1.80164424
|
||||
constraint energy (Ryd) = 1.80164426
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
|
|
@ -370,7 +376,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 11.58 secs
|
||||
total cpu time spent up to now is 10.11 secs
|
||||
|
||||
total energy = -55.69247279 Ry
|
||||
Harris-Foulkes estimate = -55.69060457 Ry
|
||||
|
|
@ -383,7 +389,7 @@
|
|||
iteration # 9 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.60E-07, avg # of iterations = 2.3
|
||||
constraint energy (Ryd) = 1.20745657
|
||||
constraint energy (Ryd) = 1.20745660
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
|
|
@ -395,7 +401,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 12.97 secs
|
||||
total cpu time spent up to now is 11.30 secs
|
||||
|
||||
total energy = -55.68942023 Ry
|
||||
Harris-Foulkes estimate = -55.69290431 Ry
|
||||
|
|
@ -408,7 +414,7 @@
|
|||
iteration # 10 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.60E-07, avg # of iterations = 2.5
|
||||
constraint energy (Ryd) = 1.25334469
|
||||
constraint energy (Ryd) = 1.25334470
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
|
|
@ -420,7 +426,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 14.43 secs
|
||||
total cpu time spent up to now is 12.56 secs
|
||||
|
||||
total energy = -55.69035001 Ry
|
||||
Harris-Foulkes estimate = -55.69011365 Ry
|
||||
|
|
@ -445,7 +451,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 15.67 secs
|
||||
total cpu time spent up to now is 13.63 secs
|
||||
|
||||
total energy = -55.69028379 Ry
|
||||
Harris-Foulkes estimate = -55.69035527 Ry
|
||||
|
|
@ -458,15 +464,7 @@
|
|||
iteration # 12 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.55E-08, avg # of iterations = 2.0
|
||||
constraint energy (Ryd) = 1.23839211
|
||||
80 -2.000000 -2.000000 -2.000000 -0.214255E-02 0.862137E-19
|
||||
81 2.000000 -2.000000 -2.000000 -0.214246E-02 0.252559E-19
|
||||
82 -2.000000 2.000000 -2.000000 -0.214255E-02 -0.461012E-19
|
||||
83 -2.000000 -2.000000 2.000000 -0.214246E-02 0.116828E-18
|
||||
84 2.000000 2.000000 -2.000000 -0.214246E-02 0.121231E-18
|
||||
85 2.000000 -2.000000 2.000000 -0.214255E-02 0.311584E-19
|
||||
86 -2.000000 2.000000 2.000000 -0.214246E-02 -0.751663E-19
|
||||
87 2.000000 2.000000 2.000000 -0.214255E-02 -0.233400E-18
|
||||
constraint energy (Ryd) = 1.23839212
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
|
|
@ -478,7 +476,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 16.84 secs
|
||||
total cpu time spent up to now is 14.62 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -854,39 +852,47 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 17.01s CPU time, 17.41s wall time
|
||||
|
||||
init_run : 0.84s CPU
|
||||
electrons : 15.94s CPU
|
||||
init_run : 0.78s CPU 0.78s WALL ( 1 calls)
|
||||
electrons : 13.48s CPU 13.77s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.35s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.28s CPU 0.28s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 12.45s CPU ( 12 calls, 1.037 s avg)
|
||||
sum_band : 3.08s CPU ( 12 calls, 0.256 s avg)
|
||||
v_of_rho : 0.08s CPU ( 13 calls, 0.006 s avg)
|
||||
newd : 0.20s CPU ( 13 calls, 0.015 s avg)
|
||||
mix_rho : 0.04s CPU ( 12 calls, 0.004 s avg)
|
||||
c_bands : 10.51s CPU 10.64s WALL ( 12 calls)
|
||||
sum_band : 2.57s CPU 2.61s WALL ( 12 calls)
|
||||
v_of_rho : 0.07s CPU 0.07s WALL ( 13 calls)
|
||||
newd : 0.19s CPU 0.19s WALL ( 13 calls)
|
||||
mix_rho : 0.05s CPU 0.05s WALL ( 12 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.13s CPU ( 1750 calls, 0.000 s avg)
|
||||
cegterg : 11.98s CPU ( 840 calls, 0.014 s avg)
|
||||
init_us_2 : 0.13s CPU 0.13s WALL ( 1750 calls)
|
||||
cegterg : 10.02s CPU 10.09s WALL ( 840 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 8.73s CPU ( 2869 calls, 0.003 s avg)
|
||||
s_psi : 0.25s CPU ( 2869 calls, 0.000 s avg)
|
||||
g_psi : 0.24s CPU ( 1959 calls, 0.000 s avg)
|
||||
cdiaghg : 1.77s CPU ( 2799 calls, 0.001 s avg)
|
||||
h_psi : 6.68s CPU 6.72s WALL ( 2869 calls)
|
||||
s_psi : 0.24s CPU 0.25s WALL ( 2869 calls)
|
||||
g_psi : 0.21s CPU 0.23s WALL ( 1959 calls)
|
||||
cdiaghg : 1.79s CPU 1.80s WALL ( 2799 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.25s CPU ( 2869 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.27s CPU 0.27s WALL ( 2869 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.28s CPU ( 3709 calls, 0.000 s avg)
|
||||
cft3 : 0.12s CPU ( 359 calls, 0.000 s avg)
|
||||
cft3s : 7.61s CPU ( 159640 calls, 0.000 s avg)
|
||||
interpolate : 0.04s CPU ( 100 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 2590 calls, 0.000 s avg)
|
||||
calbec : 0.28s CPU 0.27s WALL ( 3709 calls)
|
||||
fft : 0.17s CPU 0.17s WALL ( 407 calls)
|
||||
ffts : 0.00s CPU 0.01s WALL ( 100 calls)
|
||||
fftw : 5.16s CPU 5.14s WALL ( 159540 calls)
|
||||
interpolate : 0.05s CPU 0.05s WALL ( 100 calls)
|
||||
davcio : 0.01s CPU 0.09s WALL ( 2590 calls)
|
||||
|
||||
|
||||
PWSCF : 14.51s CPU 14.85s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:43: 0 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,17 +1,21 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:35:37
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:43: 0
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Waiting for input...
|
||||
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
||||
Generating pointlists ...
|
||||
new r_m : 0.3572
|
||||
new r_m : 0.3572 for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 3
|
||||
|
|
@ -27,6 +31,7 @@
|
|||
mixing beta = 0.3000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
Noncollinear calculation without spin-orbit
|
||||
|
||||
|
||||
|
|
@ -34,9 +39,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 1.000000 )
|
||||
|
|
@ -45,6 +50,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 32 gaussian broad. (Ry)= 0.0500 ngauss = -1
|
||||
number of k points= 32 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
|
||||
k( 2) = ( 0.0000000 -0.2500000 0.5000000), wk = 0.0312500
|
||||
|
|
@ -135,9 +141,9 @@
|
|||
==============================================================================
|
||||
Starting wfc are 12 atomic + 4 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.71 secs
|
||||
total cpu time spent up to now is 0.73 secs
|
||||
|
||||
per-process dynamical memory: 9.0 Mb
|
||||
per-process dynamical memory: 8.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -155,7 +161,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 2.54 secs
|
||||
total cpu time spent up to now is 2.35 secs
|
||||
|
||||
total energy = -49.81719842 Ry
|
||||
Harris-Foulkes estimate = -91.11127859 Ry
|
||||
|
|
@ -180,7 +186,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 3.74 secs
|
||||
total cpu time spent up to now is 3.41 secs
|
||||
|
||||
total energy = -54.06914925 Ry
|
||||
Harris-Foulkes estimate = -56.28645457 Ry
|
||||
|
|
@ -205,7 +211,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.48 secs
|
||||
total cpu time spent up to now is 4.06 secs
|
||||
|
||||
total energy = -53.83961407 Ry
|
||||
Harris-Foulkes estimate = -57.46785425 Ry
|
||||
|
|
@ -230,7 +236,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 5.01 secs
|
||||
total cpu time spent up to now is 4.52 secs
|
||||
|
||||
total energy = -55.41631842 Ry
|
||||
Harris-Foulkes estimate = -55.87270614 Ry
|
||||
|
|
@ -255,7 +261,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 5.54 secs
|
||||
total cpu time spent up to now is 4.98 secs
|
||||
|
||||
total energy = -55.54600526 Ry
|
||||
Harris-Foulkes estimate = -55.54495957 Ry
|
||||
|
|
@ -280,7 +286,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 6.30 secs
|
||||
total cpu time spent up to now is 5.65 secs
|
||||
|
||||
total energy = -55.52131512 Ry
|
||||
Harris-Foulkes estimate = -55.54670384 Ry
|
||||
|
|
@ -305,7 +311,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 6.85 secs
|
||||
total cpu time spent up to now is 6.14 secs
|
||||
|
||||
total energy = -55.65322494 Ry
|
||||
Harris-Foulkes estimate = -55.64638115 Ry
|
||||
|
|
@ -330,7 +336,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 7.41 secs
|
||||
total cpu time spent up to now is 6.63 secs
|
||||
|
||||
total energy = -55.65613461 Ry
|
||||
Harris-Foulkes estimate = -55.65329192 Ry
|
||||
|
|
@ -355,7 +361,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 7.99 secs
|
||||
total cpu time spent up to now is 7.14 secs
|
||||
|
||||
total energy = -55.86918235 Ry
|
||||
Harris-Foulkes estimate = -55.65618287 Ry
|
||||
|
|
@ -380,9 +386,9 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 8.55 secs
|
||||
total cpu time spent up to now is 7.63 secs
|
||||
|
||||
total energy = -55.27821099 Ry
|
||||
total energy = -55.27821106 Ry
|
||||
Harris-Foulkes estimate = -55.92610569 Ry
|
||||
estimated scf accuracy < 0.34895371 Ry
|
||||
|
||||
|
|
@ -405,15 +411,15 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 9.09 secs
|
||||
total cpu time spent up to now is 8.09 secs
|
||||
|
||||
total energy = -55.55076121 Ry
|
||||
total energy = -55.55076118 Ry
|
||||
Harris-Foulkes estimate = -55.54455976 Ry
|
||||
estimated scf accuracy < 0.00238256 Ry
|
||||
|
||||
total magnetization = 0.34 0.45 0.57 Bohr mag/cell
|
||||
absolute magnetization = 0.83 Bohr mag/cell
|
||||
Magnetic field = 0.0231299 0.0310069 0.0387022 Ry
|
||||
Magnetic field = 0.0231299 0.0310069 0.0387021 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 12 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -430,11 +436,11 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 9.64 secs
|
||||
total cpu time spent up to now is 8.57 secs
|
||||
|
||||
total energy = -55.59907053 Ry
|
||||
Harris-Foulkes estimate = -55.58730238 Ry
|
||||
estimated scf accuracy < 0.05335082 Ry
|
||||
Harris-Foulkes estimate = -55.58730232 Ry
|
||||
estimated scf accuracy < 0.05335077 Ry
|
||||
|
||||
total magnetization = 0.82 1.09 1.36 Bohr mag/cell
|
||||
absolute magnetization = 1.93 Bohr mag/cell
|
||||
|
|
@ -448,22 +454,22 @@
|
|||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.398695
|
||||
magnetization : 0.299340 0.405420 0.498605
|
||||
charge : 6.398696
|
||||
magnetization : 0.299339 0.405419 0.498605
|
||||
magnetization/charge: 0.046781 0.063360 0.077923
|
||||
polar coord.: r, theta, phi [deg] : 0.708926 45.305640 53.559880
|
||||
polar coord.: r, theta, phi [deg] : 0.708926 45.305634 53.559873
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 10.17 secs
|
||||
total cpu time spent up to now is 9.03 secs
|
||||
|
||||
total energy = -55.50151599 Ry
|
||||
total energy = -55.50151627 Ry
|
||||
Harris-Foulkes estimate = -55.59960381 Ry
|
||||
estimated scf accuracy < 0.06121387 Ry
|
||||
|
||||
total magnetization = 0.87 1.16 1.45 Bohr mag/cell
|
||||
absolute magnetization = 2.05 Bohr mag/cell
|
||||
Magnetic field = -0.0048328 -0.0131529 -0.0076870 Ry
|
||||
Magnetic field = -0.0048327 -0.0131527 -0.0076869 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 14 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -474,21 +480,21 @@
|
|||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.388987
|
||||
magnetization : 0.327511 0.421315 0.548138
|
||||
magnetization : 0.327510 0.421314 0.548137
|
||||
magnetization/charge: 0.051262 0.065944 0.085794
|
||||
polar coord.: r, theta, phi [deg] : 0.765000 44.232079 52.140169
|
||||
polar coord.: r, theta, phi [deg] : 0.764999 44.232072 52.140160
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 10.93 secs
|
||||
total cpu time spent up to now is 9.69 secs
|
||||
|
||||
total energy = -55.54402033 Ry
|
||||
Harris-Foulkes estimate = -55.54629532 Ry
|
||||
estimated scf accuracy < 0.00348322 Ry
|
||||
total energy = -55.54402030 Ry
|
||||
Harris-Foulkes estimate = -55.54629524 Ry
|
||||
estimated scf accuracy < 0.00348306 Ry
|
||||
|
||||
total magnetization = 0.28 0.12 0.48 Bohr mag/cell
|
||||
absolute magnetization = 0.62 Bohr mag/cell
|
||||
Magnetic field = -0.0135492 -0.0019297 -0.0247304 Ry
|
||||
Magnetic field = -0.0135492 -0.0019294 -0.0247303 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 15 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -505,15 +511,15 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 11.58 secs
|
||||
total cpu time spent up to now is 10.28 secs
|
||||
|
||||
total energy = -55.54203379 Ry
|
||||
Harris-Foulkes estimate = -55.55253375 Ry
|
||||
estimated scf accuracy < 0.02036943 Ry
|
||||
total energy = -55.54203383 Ry
|
||||
Harris-Foulkes estimate = -55.55253373 Ry
|
||||
estimated scf accuracy < 0.02036927 Ry
|
||||
|
||||
total magnetization = 0.01 0.62 -0.06 Bohr mag/cell
|
||||
absolute magnetization = 0.71 Bohr mag/cell
|
||||
Magnetic field = -0.0084466 -0.0108952 -0.0138117 Ry
|
||||
Magnetic field = -0.0084467 -0.0108952 -0.0138118 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 16 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -526,19 +532,19 @@
|
|||
charge : 6.407166
|
||||
magnetization : 0.295224 0.393804 0.492153
|
||||
magnetization/charge: 0.046077 0.061463 0.076813
|
||||
polar coord.: r, theta, phi [deg] : 0.696028 45.001448 53.142113
|
||||
polar coord.: r, theta, phi [deg] : 0.696027 45.001448 53.142113
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 12.30 secs
|
||||
total cpu time spent up to now is 10.91 secs
|
||||
|
||||
total energy = -55.53935259 Ry
|
||||
Harris-Foulkes estimate = -55.54667236 Ry
|
||||
estimated scf accuracy < 0.00334795 Ry
|
||||
total energy = -55.53935247 Ry
|
||||
Harris-Foulkes estimate = -55.54667242 Ry
|
||||
estimated scf accuracy < 0.00334805 Ry
|
||||
|
||||
total magnetization = 0.15 0.22 0.26 Bohr mag/cell
|
||||
absolute magnetization = 0.44 Bohr mag/cell
|
||||
Magnetic field = 0.0008882 0.0011456 0.0014738 Ry
|
||||
Magnetic field = 0.0008882 0.0011456 0.0014739 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 17 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -551,19 +557,19 @@
|
|||
charge : 6.405905
|
||||
magnetization : 0.297714 0.400363 0.501687
|
||||
magnetization/charge: 0.046475 0.062499 0.078316
|
||||
polar coord.: r, theta, phi [deg] : 0.707541 44.841702 53.365122
|
||||
polar coord.: r, theta, phi [deg] : 0.707541 44.841701 53.365124
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 12.83 secs
|
||||
total cpu time spent up to now is 11.37 secs
|
||||
|
||||
total energy = -55.54493687 Ry
|
||||
Harris-Foulkes estimate = -55.54664927 Ry
|
||||
estimated scf accuracy < 0.00457259 Ry
|
||||
total energy = -55.54493690 Ry
|
||||
Harris-Foulkes estimate = -55.54664929 Ry
|
||||
estimated scf accuracy < 0.00457263 Ry
|
||||
|
||||
total magnetization = 0.46 0.61 0.76 Bohr mag/cell
|
||||
absolute magnetization = 1.09 Bohr mag/cell
|
||||
Magnetic field = 0.0011015 -0.0020617 -0.0038891 Ry
|
||||
Magnetic field = 0.0011016 -0.0020617 -0.0038890 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 18 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -576,19 +582,19 @@
|
|||
charge : 6.409892
|
||||
magnetization : 0.292112 0.389338 0.486564
|
||||
magnetization/charge: 0.045572 0.060740 0.075908
|
||||
polar coord.: r, theta, phi [deg] : 0.688229 45.010210 53.119868
|
||||
polar coord.: r, theta, phi [deg] : 0.688228 45.010211 53.119869
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 13.36 secs
|
||||
total cpu time spent up to now is 11.83 secs
|
||||
|
||||
total energy = -55.54826950 Ry
|
||||
Harris-Foulkes estimate = -55.54547870 Ry
|
||||
estimated scf accuracy < 0.00206182 Ry
|
||||
total energy = -55.54826961 Ry
|
||||
Harris-Foulkes estimate = -55.54547871 Ry
|
||||
estimated scf accuracy < 0.00206186 Ry
|
||||
|
||||
total magnetization = 0.48 0.51 0.60 Bohr mag/cell
|
||||
absolute magnetization = 0.94 Bohr mag/cell
|
||||
Magnetic field = 0.0057047 0.0075894 0.0095836 Ry
|
||||
Magnetic field = 0.0057049 0.0075896 0.0095839 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 19 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -599,21 +605,21 @@
|
|||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.411506
|
||||
magnetization : 0.290732 0.387886 0.484242
|
||||
magnetization : 0.290731 0.387885 0.484240
|
||||
magnetization/charge: 0.045345 0.060498 0.075527
|
||||
polar coord.: r, theta, phi [deg] : 0.685179 45.029953 53.147365
|
||||
polar coord.: r, theta, phi [deg] : 0.685177 45.029953 53.147369
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 13.89 secs
|
||||
total cpu time spent up to now is 12.29 secs
|
||||
|
||||
total energy = -55.55235643 Ry
|
||||
Harris-Foulkes estimate = -55.55229078 Ry
|
||||
estimated scf accuracy < 0.01362199 Ry
|
||||
total energy = -55.55235699 Ry
|
||||
Harris-Foulkes estimate = -55.55229101 Ry
|
||||
estimated scf accuracy < 0.01362235 Ry
|
||||
|
||||
total magnetization = 0.58 0.78 0.97 Bohr mag/cell
|
||||
absolute magnetization = 1.38 Bohr mag/cell
|
||||
Magnetic field = 0.0058542 0.0074038 0.0099360 Ry
|
||||
Magnetic field = 0.0058546 0.0074043 0.0099367 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 20 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -623,22 +629,22 @@
|
|||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.409331
|
||||
magnetization : 0.311212 0.414588 0.518105
|
||||
magnetization/charge: 0.048556 0.064685 0.080836
|
||||
polar coord.: r, theta, phi [deg] : 0.732918 45.016153 53.106129
|
||||
charge : 6.409333
|
||||
magnetization : 0.311207 0.414581 0.518097
|
||||
magnetization/charge: 0.048555 0.064684 0.080835
|
||||
polar coord.: r, theta, phi [deg] : 0.732906 45.016148 53.106137
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 14.42 secs
|
||||
total cpu time spent up to now is 12.75 secs
|
||||
|
||||
total energy = -55.53888285 Ry
|
||||
Harris-Foulkes estimate = -55.55236444 Ry
|
||||
estimated scf accuracy < 0.01371218 Ry
|
||||
total energy = -55.53888593 Ry
|
||||
Harris-Foulkes estimate = -55.55236500 Ry
|
||||
estimated scf accuracy < 0.01371306 Ry
|
||||
|
||||
total magnetization = 0.59 0.77 0.98 Bohr mag/cell
|
||||
absolute magnetization = 1.38 Bohr mag/cell
|
||||
Magnetic field = -0.0040004 -0.0051703 -0.0064621 Ry
|
||||
Magnetic field = -0.0039978 -0.0051670 -0.0064579 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 21 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -648,22 +654,22 @@
|
|||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.409511
|
||||
charge : 6.409512
|
||||
magnetization : 0.308289 0.410728 0.513276
|
||||
magnetization/charge: 0.048099 0.064081 0.080080
|
||||
polar coord.: r, theta, phi [deg] : 0.726080 45.015607 53.108390
|
||||
polar coord.: r, theta, phi [deg] : 0.726080 45.015607 53.108394
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 14.94 secs
|
||||
total cpu time spent up to now is 13.20 secs
|
||||
|
||||
total energy = -55.54492456 Ry
|
||||
Harris-Foulkes estimate = -55.54483132 Ry
|
||||
estimated scf accuracy < 0.00019802 Ry
|
||||
total energy = -55.54492500 Ry
|
||||
Harris-Foulkes estimate = -55.54483152 Ry
|
||||
estimated scf accuracy < 0.00019850 Ry
|
||||
|
||||
total magnetization = 0.32 0.43 0.54 Bohr mag/cell
|
||||
absolute magnetization = 0.80 Bohr mag/cell
|
||||
Magnetic field = -0.0029578 -0.0037878 -0.0047029 Ry
|
||||
Magnetic field = -0.0029575 -0.0037874 -0.0047024 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 22 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -673,22 +679,22 @@
|
|||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.409629
|
||||
magnetization : 0.309368 0.412143 0.515129
|
||||
magnetization/charge: 0.048266 0.064301 0.080368
|
||||
polar coord.: r, theta, phi [deg] : 0.728648 45.011463 53.106846
|
||||
charge : 6.409628
|
||||
magnetization : 0.309366 0.412139 0.515124
|
||||
magnetization/charge: 0.048266 0.064300 0.080367
|
||||
polar coord.: r, theta, phi [deg] : 0.728641 45.011461 53.106845
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 15.47 secs
|
||||
total cpu time spent up to now is 13.66 secs
|
||||
|
||||
total energy = -55.54500429 Ry
|
||||
Harris-Foulkes estimate = -55.54500780 Ry
|
||||
estimated scf accuracy < 0.00058526 Ry
|
||||
total energy = -55.54500465 Ry
|
||||
Harris-Foulkes estimate = -55.54500789 Ry
|
||||
estimated scf accuracy < 0.00058542 Ry
|
||||
|
||||
total magnetization = 0.35 0.48 0.60 Bohr mag/cell
|
||||
absolute magnetization = 0.87 Bohr mag/cell
|
||||
Magnetic field = -0.0029318 -0.0037088 -0.0047036 Ry
|
||||
Magnetic field = -0.0029305 -0.0037070 -0.0047014 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 23 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -698,47 +704,47 @@
|
|||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.411389
|
||||
magnetization : 0.314560 0.419368 0.523848
|
||||
charge : 6.411388
|
||||
magnetization : 0.314561 0.419369 0.523848
|
||||
magnetization/charge: 0.049063 0.065410 0.081706
|
||||
polar coord.: r, theta, phi [deg] : 0.741104 45.020939 53.127127
|
||||
polar coord.: r, theta, phi [deg] : 0.741104 45.020967 53.127150
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 16.00 secs
|
||||
total cpu time spent up to now is 14.12 secs
|
||||
|
||||
total energy = -55.54429276 Ry
|
||||
Harris-Foulkes estimate = -55.54500651 Ry
|
||||
estimated scf accuracy < 0.00052473 Ry
|
||||
total energy = -55.54429202 Ry
|
||||
Harris-Foulkes estimate = -55.54500688 Ry
|
||||
estimated scf accuracy < 0.00052552 Ry
|
||||
|
||||
total magnetization = 0.36 0.48 0.60 Bohr mag/cell
|
||||
absolute magnetization = 0.88 Bohr mag/cell
|
||||
Magnetic field = -0.0056338 -0.0075436 -0.0092127 Ry
|
||||
Magnetic field = -0.0056344 -0.0075448 -0.0092136 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 24 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.48E-06, avg # of iterations = 1.0
|
||||
External magnetic field: -0.00648 -0.00850 -0.01072
|
||||
External magnetic field: -0.00649 -0.00851 -0.01073
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412476
|
||||
magnetization : 0.316423 0.421769 0.527155
|
||||
magnetization/charge: 0.049345 0.065773 0.082208
|
||||
polar coord.: r, theta, phi [deg] : 0.745590 45.006166 53.121767
|
||||
magnetization : 0.316430 0.421778 0.527168
|
||||
magnetization/charge: 0.049346 0.065775 0.082210
|
||||
polar coord.: r, theta, phi [deg] : 0.745608 45.006109 53.121685
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 16.53 secs
|
||||
total cpu time spent up to now is 14.58 secs
|
||||
|
||||
total energy = -55.54506609 Ry
|
||||
Harris-Foulkes estimate = -55.54489801 Ry
|
||||
estimated scf accuracy < 0.00019848 Ry
|
||||
total energy = -55.54506698 Ry
|
||||
Harris-Foulkes estimate = -55.54489815 Ry
|
||||
estimated scf accuracy < 0.00019876 Ry
|
||||
|
||||
total magnetization = 0.27 0.36 0.46 Bohr mag/cell
|
||||
absolute magnetization = 0.69 Bohr mag/cell
|
||||
Magnetic field = -0.0064846 -0.0085038 -0.0107234 Ry
|
||||
Magnetic field = -0.0064888 -0.0085080 -0.0107305 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 25 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -749,21 +755,21 @@
|
|||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412103
|
||||
magnetization : 0.312688 0.417276 0.520892
|
||||
magnetization/charge: 0.048765 0.065076 0.081236
|
||||
polar coord.: r, theta, phi [deg] : 0.737036 45.029757 53.153733
|
||||
magnetization : 0.312685 0.417272 0.520886
|
||||
magnetization/charge: 0.048765 0.065076 0.081235
|
||||
polar coord.: r, theta, phi [deg] : 0.737028 45.029827 53.153792
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 17.06 secs
|
||||
total cpu time spent up to now is 15.04 secs
|
||||
|
||||
total energy = -55.54458672 Ry
|
||||
Harris-Foulkes estimate = -55.54512293 Ry
|
||||
estimated scf accuracy < 0.00062425 Ry
|
||||
total energy = -55.54458576 Ry
|
||||
Harris-Foulkes estimate = -55.54512426 Ry
|
||||
estimated scf accuracy < 0.00062690 Ry
|
||||
|
||||
total magnetization = 0.24 0.33 0.41 Bohr mag/cell
|
||||
absolute magnetization = 0.64 Bohr mag/cell
|
||||
Magnetic field = -0.0047560 -0.0067378 -0.0077843 Ry
|
||||
Magnetic field = -0.0047561 -0.0067388 -0.0077840 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 26 ecut= 25.00 Ry beta=0.30
|
||||
|
|
@ -773,102 +779,102 @@
|
|||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412276
|
||||
magnetization : 0.312248 0.416552 0.520673
|
||||
magnetization/charge: 0.048695 0.064962 0.081199
|
||||
polar coord.: r, theta, phi [deg] : 0.736284 44.995472 53.144656
|
||||
charge : 6.412277
|
||||
magnetization : 0.312244 0.416546 0.520666
|
||||
magnetization/charge: 0.048695 0.064961 0.081198
|
||||
polar coord.: r, theta, phi [deg] : 0.736275 44.995455 53.144706
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 17.59 secs
|
||||
total cpu time spent up to now is 15.50 secs
|
||||
|
||||
total energy = -55.54476850 Ry
|
||||
Harris-Foulkes estimate = -55.54479901 Ry
|
||||
estimated scf accuracy < 0.00001941 Ry
|
||||
total energy = -55.54476837 Ry
|
||||
Harris-Foulkes estimate = -55.54479904 Ry
|
||||
estimated scf accuracy < 0.00001947 Ry
|
||||
|
||||
total magnetization = 0.30 0.38 0.50 Bohr mag/cell
|
||||
absolute magnetization = 0.74 Bohr mag/cell
|
||||
Magnetic field = -0.0042889 -0.0059543 -0.0074776 Ry
|
||||
Magnetic field = -0.0042870 -0.0059525 -0.0074753 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 27 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.43E-07, avg # of iterations = 1.0
|
||||
External magnetic field: -0.00456 -0.00602 -0.00746
|
||||
External magnetic field: -0.00455 -0.00602 -0.00745
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412277
|
||||
magnetization : 0.312510 0.416625 0.520660
|
||||
magnetization/charge: 0.048736 0.064973 0.081197
|
||||
polar coord.: r, theta, phi [deg] : 0.736428 45.008030 53.126524
|
||||
magnetization : 0.312505 0.416619 0.520652
|
||||
magnetization/charge: 0.048735 0.064972 0.081196
|
||||
polar coord.: r, theta, phi [deg] : 0.736417 45.008048 53.126517
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 18.12 secs
|
||||
total cpu time spent up to now is 15.95 secs
|
||||
|
||||
total energy = -55.54478185 Ry
|
||||
total energy = -55.54478182 Ry
|
||||
Harris-Foulkes estimate = -55.54478302 Ry
|
||||
estimated scf accuracy < 0.00000362 Ry
|
||||
estimated scf accuracy < 0.00000367 Ry
|
||||
|
||||
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
||||
absolute magnetization = 0.77 Bohr mag/cell
|
||||
Magnetic field = -0.0045557 -0.0060230 -0.0074566 Ry
|
||||
Magnetic field = -0.0045542 -0.0060208 -0.0074536 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 28 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.52E-08, avg # of iterations = 1.0
|
||||
External magnetic field: -0.00504 -0.00673 -0.00840
|
||||
ethr = 4.59E-08, avg # of iterations = 1.0
|
||||
External magnetic field: -0.00504 -0.00674 -0.00840
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412419
|
||||
magnetization : 0.313450 0.417967 0.522413
|
||||
magnetization : 0.313451 0.417968 0.522414
|
||||
magnetization/charge: 0.048882 0.065181 0.081469
|
||||
polar coord.: r, theta, phi [deg] : 0.738825 45.001708 53.132352
|
||||
polar coord.: r, theta, phi [deg] : 0.738827 45.001720 53.132350
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 18.65 secs
|
||||
total cpu time spent up to now is 16.41 secs
|
||||
|
||||
total energy = -55.54479329 Ry
|
||||
Harris-Foulkes estimate = -55.54478317 Ry
|
||||
estimated scf accuracy < 0.00000105 Ry
|
||||
total energy = -55.54479316 Ry
|
||||
Harris-Foulkes estimate = -55.54478314 Ry
|
||||
estimated scf accuracy < 0.00000108 Ry
|
||||
|
||||
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
||||
absolute magnetization = 0.76 Bohr mag/cell
|
||||
Magnetic field = -0.0050370 -0.0067348 -0.0083994 Ry
|
||||
Magnetic field = -0.0050376 -0.0067355 -0.0084001 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 29 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.32E-08, avg # of iterations = 1.1
|
||||
ethr = 1.35E-08, avg # of iterations = 1.1
|
||||
External magnetic field: -0.00450 -0.00600 -0.00750
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412180
|
||||
magnetization : 0.312242 0.416335 0.520412
|
||||
magnetization : 0.312242 0.416336 0.520413
|
||||
magnetization/charge: 0.048695 0.064929 0.081160
|
||||
polar coord.: r, theta, phi [deg] : 0.735975 45.000040 53.130942
|
||||
polar coord.: r, theta, phi [deg] : 0.735976 45.000047 53.130941
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 19.18 secs
|
||||
total cpu time spent up to now is 16.87 secs
|
||||
|
||||
total energy = -55.54475926 Ry
|
||||
Harris-Foulkes estimate = -55.54481715 Ry
|
||||
estimated scf accuracy < 0.00004233 Ry
|
||||
total energy = -55.54475925 Ry
|
||||
Harris-Foulkes estimate = -55.54481721 Ry
|
||||
estimated scf accuracy < 0.00004242 Ry
|
||||
|
||||
total magnetization = 0.29 0.38 0.48 Bohr mag/cell
|
||||
absolute magnetization = 0.73 Bohr mag/cell
|
||||
Magnetic field = -0.0044952 -0.0059989 -0.0074956 Ry
|
||||
Magnetic field = -0.0044955 -0.0059994 -0.0074961 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 30 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.32E-08, avg # of iterations = 1.2
|
||||
ethr = 1.35E-08, avg # of iterations = 1.2
|
||||
External magnetic field: -0.00454 -0.00606 -0.00757
|
||||
|
||||
==============================================================================
|
||||
|
|
@ -876,96 +882,88 @@
|
|||
charge : 6.412160
|
||||
magnetization : 0.312303 0.416412 0.520505
|
||||
magnetization/charge: 0.048705 0.064941 0.081175
|
||||
polar coord.: r, theta, phi [deg] : 0.736109 45.000351 53.130648
|
||||
polar coord.: r, theta, phi [deg] : 0.736110 45.000352 53.130650
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 19.71 secs
|
||||
total cpu time spent up to now is 17.34 secs
|
||||
|
||||
total energy = -55.54478368 Ry
|
||||
Harris-Foulkes estimate = -55.54478295 Ry
|
||||
Harris-Foulkes estimate = -55.54478296 Ry
|
||||
estimated scf accuracy < 0.00000047 Ry
|
||||
|
||||
total magnetization = 0.31 0.41 0.51 Bohr mag/cell
|
||||
absolute magnetization = 0.76 Bohr mag/cell
|
||||
Magnetic field = -0.0045394 -0.0060571 -0.0075659 Ry
|
||||
Magnetic field = -0.0045392 -0.0060569 -0.0075656 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 31 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.92E-09, avg # of iterations = 1.0
|
||||
ethr = 5.85E-09, avg # of iterations = 1.0
|
||||
External magnetic field: -0.00455 -0.00607 -0.00758
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412137
|
||||
magnetization : 0.312332 0.416446 0.520550
|
||||
magnetization/charge: 0.048709 0.064946 0.081182
|
||||
polar coord.: r, theta, phi [deg] : 0.736173 45.000319 53.130302
|
||||
magnetization : 0.312333 0.416446 0.520551
|
||||
magnetization/charge: 0.048710 0.064947 0.081182
|
||||
polar coord.: r, theta, phi [deg] : 0.736174 45.000324 53.130299
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 20.25 secs
|
||||
total cpu time spent up to now is 17.82 secs
|
||||
|
||||
total energy = -55.54478407 Ry
|
||||
Harris-Foulkes estimate = -55.54478384 Ry
|
||||
Harris-Foulkes estimate = -55.54478383 Ry
|
||||
estimated scf accuracy < 0.00000001 Ry
|
||||
|
||||
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
||||
absolute magnetization = 0.76 Bohr mag/cell
|
||||
Magnetic field = -0.0045503 -0.0060687 -0.0075822 Ry
|
||||
Magnetic field = -0.0045504 -0.0060689 -0.0075824 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
iteration # 32 ecut= 25.00 Ry beta=0.30
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.65E-10, avg # of iterations = 3.7
|
||||
External magnetic field: -0.00452 -0.00597 -0.00758
|
||||
80 -2.000000 -2.000000 -2.000000 -0.260498E-02 -0.755235E-19
|
||||
81 2.000000 -2.000000 -2.000000 -0.260499E-02 0.156109E-18
|
||||
82 -2.000000 2.000000 -2.000000 -0.260498E-02 0.251803E-18
|
||||
83 -2.000000 -2.000000 2.000000 -0.260498E-02 -0.992597E-19
|
||||
84 2.000000 2.000000 -2.000000 -0.260498E-02 0.400570E-18
|
||||
85 2.000000 -2.000000 2.000000 -0.260498E-02 -0.657233E-18
|
||||
86 -2.000000 2.000000 2.000000 -0.260499E-02 0.100515E-18
|
||||
87 2.000000 2.000000 2.000000 -0.260498E-02 -0.213568E-19
|
||||
ethr = 1.73E-10, avg # of iterations = 3.7
|
||||
External magnetic field: -0.00451 -0.00596 -0.00758
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
charge : 6.412140
|
||||
magnetization : 0.312301 0.416347 0.520551
|
||||
magnetization/charge: 0.048705 0.064931 0.081182
|
||||
polar coord.: r, theta, phi [deg] : 0.736105 44.994873 53.126530
|
||||
magnetization : 0.312297 0.416342 0.520546
|
||||
magnetization/charge: 0.048704 0.064930 0.081181
|
||||
polar coord.: r, theta, phi [deg] : 0.736096 44.994846 53.126565
|
||||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 20.96 secs
|
||||
total cpu time spent up to now is 18.45 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.2500 ( 148 PWs) bands (ev):
|
||||
|
||||
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4839
|
||||
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4838
|
||||
13.7020 14.2562 14.6496 15.2721 36.1707 36.3037 38.5017 38.5020
|
||||
|
||||
k = 0.0000-0.2500 0.5000 ( 151 PWs) bands (ev):
|
||||
|
||||
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
||||
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9091 34.1124
|
||||
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
||||
|
||||
k =-0.2500 0.2500 0.2500 ( 159 PWs) bands (ev):
|
||||
|
||||
9.2500 9.4066 11.8380 11.8380 12.1231 12.1231 14.3919 14.3919
|
||||
14.9863 14.9863 15.4337 15.7935 31.7725 31.7725 31.8291 31.8291
|
||||
9.2499 9.4066 11.8380 11.8380 12.1231 12.1231 14.3919 14.3919
|
||||
14.9862 14.9863 15.4337 15.7935 31.7725 31.7725 31.8291 31.8291
|
||||
|
||||
k =-0.2500 0.7500-0.2500 ( 146 PWs) bands (ev):
|
||||
|
||||
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8007
|
||||
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8007 14.8007
|
||||
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
||||
|
||||
k = 0.5000-0.5000 0.2500 ( 150 PWs) bands (ev):
|
||||
|
||||
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
||||
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
||||
15.1121 15.2882 19.4975 19.6164 23.3529 23.4708 29.5318 29.5953
|
||||
|
||||
k = 0.0000 0.0000 0.7500 ( 144 PWs) bands (ev):
|
||||
|
||||
|
|
@ -975,11 +973,11 @@
|
|||
k = 0.2500 0.0000 0.0000 ( 148 PWs) bands (ev):
|
||||
|
||||
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4838
|
||||
13.7020 14.2562 14.6496 15.2721 36.1708 36.3037 38.5016 38.5017
|
||||
13.7020 14.2562 14.6496 15.2721 36.1707 36.3037 38.5016 38.5017
|
||||
|
||||
k = 0.0000 0.2500 0.0000 ( 148 PWs) bands (ev):
|
||||
|
||||
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4839
|
||||
7.0426 7.2421 12.7594 12.7594 13.0874 13.0874 13.1316 13.4838
|
||||
13.7020 14.2562 14.6496 15.2721 36.1707 36.3037 38.5016 38.5016
|
||||
|
||||
k = 0.0000-0.2500-0.5000 ( 151 PWs) bands (ev):
|
||||
|
|
@ -1004,13 +1002,13 @@
|
|||
|
||||
k =-0.5000 0.2500 0.0000 ( 151 PWs) bands (ev):
|
||||
|
||||
10.0424 10.1070 12.0741 12.3671 12.4515 12.7149 14.0060 14.4647
|
||||
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
||||
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9091 34.1123
|
||||
|
||||
k = 0.0000 0.5000-0.2500 ( 151 PWs) bands (ev):
|
||||
|
||||
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
||||
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9091 34.1124
|
||||
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
||||
|
||||
k = 0.0000 0.5000 0.2500 ( 151 PWs) bands (ev):
|
||||
|
||||
|
|
@ -1019,7 +1017,7 @@
|
|||
|
||||
k =-0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
||||
|
||||
10.0424 10.1070 12.0741 12.3671 12.4515 12.7149 14.0060 14.4647
|
||||
10.0424 10.1070 12.0741 12.3670 12.4515 12.7149 14.0060 14.4647
|
||||
15.2627 15.6866 15.9320 16.3129 26.5053 26.5553 33.9090 34.1124
|
||||
|
||||
k = 0.2500 0.5000 0.0000 ( 151 PWs) bands (ev):
|
||||
|
|
@ -1064,23 +1062,23 @@
|
|||
|
||||
k = 0.7500-0.2500 0.2500 ( 146 PWs) bands (ev):
|
||||
|
||||
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8006 14.8007
|
||||
11.3565 11.3565 11.6389 11.6389 11.8381 12.0833 14.8007 14.8007
|
||||
15.2401 15.2401 22.6998 22.6998 22.7908 22.7908 25.2067 25.2215
|
||||
|
||||
k =-0.5000-0.5000-0.2500 ( 150 PWs) bands (ev):
|
||||
|
||||
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
||||
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
||||
15.1121 15.2882 19.4975 19.6164 23.3529 23.4708 29.5318 29.5953
|
||||
|
||||
k = 0.2500 0.5000 0.5000 ( 150 PWs) bands (ev):
|
||||
|
||||
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5330 14.6520
|
||||
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
||||
10.5874 10.7503 11.3661 11.6097 12.9468 13.0622 14.5330 14.6520
|
||||
15.1121 15.2882 19.4975 19.6164 23.3529 23.4708 29.5318 29.5953
|
||||
|
||||
k =-0.2500 0.5000-0.5000 ( 150 PWs) bands (ev):
|
||||
|
||||
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5330 14.6520
|
||||
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
||||
10.5874 10.7503 11.3661 11.6097 12.9468 13.0622 14.5330 14.6520
|
||||
15.1121 15.2882 19.4975 19.6164 23.3529 23.4708 29.5318 29.5953
|
||||
|
||||
k =-0.5000 0.2500-0.5000 ( 150 PWs) bands (ev):
|
||||
|
||||
|
|
@ -1089,12 +1087,12 @@
|
|||
|
||||
k =-0.5000-0.2500 0.5000 ( 150 PWs) bands (ev):
|
||||
|
||||
10.5873 10.7503 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
||||
15.1121 15.2882 19.4975 19.6164 23.3528 23.4708 29.5318 29.5953
|
||||
10.5874 10.7503 11.3661 11.6097 12.9468 13.0622 14.5329 14.6520
|
||||
15.1121 15.2882 19.4975 19.6164 23.3529 23.4708 29.5318 29.5953
|
||||
|
||||
k = 0.7500 0.0000 0.0000 ( 144 PWs) bands (ev):
|
||||
|
||||
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8952 14.8952
|
||||
10.4085 10.5101 10.6722 10.8527 14.5280 14.5280 14.8951 14.8951
|
||||
15.1234 15.5460 20.2842 20.3238 27.6811 27.6811 27.7979 27.7979
|
||||
|
||||
k = 0.0000 0.7500 0.0000 ( 144 PWs) bands (ev):
|
||||
|
|
@ -1104,60 +1102,68 @@
|
|||
|
||||
the Fermi energy is 14.8546 ev
|
||||
|
||||
! total energy = -55.54478332 Ry
|
||||
! total energy = -55.54478322 Ry
|
||||
Harris-Foulkes estimate = -55.54478408 Ry
|
||||
estimated scf accuracy < 8.6E-10 Ry
|
||||
estimated scf accuracy < 9.5E-10 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 8.97517963 Ry
|
||||
hartree contribution = 6.02996769 Ry
|
||||
xc contribution = -25.89291722 Ry
|
||||
one-electron contribution = 8.97518029 Ry
|
||||
hartree contribution = 6.02996639 Ry
|
||||
xc contribution = -25.89291641 Ry
|
||||
ewald contribution = -44.64461207 Ry
|
||||
smearing contrib. (-TS) = -0.01240136 Ry
|
||||
smearing contrib. (-TS) = -0.01240142 Ry
|
||||
|
||||
total magnetization = 0.30 0.41 0.51 Bohr mag/cell
|
||||
absolute magnetization = 0.76 Bohr mag/cell
|
||||
Magnetic field = -0.0045179 -0.0059661 -0.0075830 Ry
|
||||
Magnetic field = -0.0045136 -0.0059609 -0.0075768 Ry
|
||||
lambda = 0.50 Ry
|
||||
|
||||
convergence has been achieved in 32 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 21.08s CPU time, 21.34s wall time
|
||||
|
||||
init_run : 0.65s CPU
|
||||
electrons : 20.25s CPU
|
||||
init_run : 0.64s CPU 0.64s WALL ( 1 calls)
|
||||
electrons : 17.46s CPU 17.73s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.16s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.13s CPU 0.13s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 14.82s CPU ( 32 calls, 0.463 s avg)
|
||||
sum_band : 4.33s CPU ( 32 calls, 0.135 s avg)
|
||||
v_of_rho : 0.18s CPU ( 33 calls, 0.005 s avg)
|
||||
newd : 0.50s CPU ( 33 calls, 0.015 s avg)
|
||||
mix_rho : 0.14s CPU ( 32 calls, 0.004 s avg)
|
||||
c_bands : 12.60s CPU 12.73s WALL ( 32 calls)
|
||||
sum_band : 3.76s CPU 3.80s WALL ( 32 calls)
|
||||
v_of_rho : 0.18s CPU 0.18s WALL ( 33 calls)
|
||||
newd : 0.46s CPU 0.48s WALL ( 33 calls)
|
||||
mix_rho : 0.16s CPU 0.16s WALL ( 32 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.14s CPU ( 2080 calls, 0.000 s avg)
|
||||
cegterg : 14.22s CPU ( 1024 calls, 0.014 s avg)
|
||||
init_us_2 : 0.16s CPU 0.16s WALL ( 2080 calls)
|
||||
cegterg : 11.98s CPU 12.05s WALL ( 1024 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 10.09s CPU ( 3376 calls, 0.003 s avg)
|
||||
s_psi : 0.26s CPU ( 3376 calls, 0.000 s avg)
|
||||
g_psi : 0.26s CPU ( 2320 calls, 0.000 s avg)
|
||||
cdiaghg : 2.16s CPU ( 3344 calls, 0.001 s avg)
|
||||
h_psi : 7.68s CPU 7.76s WALL ( 3376 calls)
|
||||
s_psi : 0.31s CPU 0.29s WALL ( 3376 calls)
|
||||
g_psi : 0.27s CPU 0.26s WALL ( 2320 calls)
|
||||
cdiaghg : 2.19s CPU 2.20s WALL ( 3344 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.35s CPU ( 3376 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.30s CPU 0.31s WALL ( 3376 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.32s CPU ( 4400 calls, 0.000 s avg)
|
||||
cft3 : 0.30s CPU ( 939 calls, 0.000 s avg)
|
||||
cft3s : 8.94s CPU ( 186972 calls, 0.000 s avg)
|
||||
interpolate : 0.12s CPU ( 260 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 3104 calls, 0.000 s avg)
|
||||
calbec : 0.29s CPU 0.32s WALL ( 4400 calls)
|
||||
fft : 0.45s CPU 0.44s WALL ( 1067 calls)
|
||||
ffts : 0.01s CPU 0.01s WALL ( 260 calls)
|
||||
fftw : 5.93s CPU 6.05s WALL ( 186680 calls)
|
||||
interpolate : 0.13s CPU 0.13s WALL ( 260 calls)
|
||||
davcio : 0.01s CPU 0.11s WALL ( 3104 calls)
|
||||
|
||||
|
||||
PWSCF : 18.27s CPU 18.58s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:43:19 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,17 +1,21 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:35:58
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:43:19
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
Waiting for input...
|
||||
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
|
||||
Generating pointlists ...
|
||||
new r_m : 0.3572
|
||||
new r_m : 0.3572 for type 1
|
||||
|
||||
|
||||
bravais-lattice index = 3
|
||||
|
|
@ -27,6 +31,7 @@
|
|||
mixing beta = 0.2000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
Noncollinear calculation without spin-orbit
|
||||
|
||||
|
||||
|
|
@ -34,9 +39,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
a(1) = ( 0.500000 0.500000 0.500000 )
|
||||
a(2) = ( -0.500000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 -0.500000 0.500000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 1.000000 )
|
||||
|
|
@ -45,6 +50,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Fe read from file Fe.pz-nd-rrkjus.UPF
|
||||
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
|
||||
Pseudo is Ultrasoft + core correction, Zval = 8.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 957 points, 6 beta functions with:
|
||||
|
|
@ -68,7 +74,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Fe tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 22 gaussian broad. (Ry)= 0.0500 ngauss = -1
|
||||
number of k points= 22 Marzari-Vanderbilt smearing, width (Ry)= 0.0500
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0270270
|
||||
k( 2) = ( 0.0625000 0.0625000 0.1875000), wk = 0.0540541
|
||||
|
|
@ -124,9 +130,9 @@
|
|||
==============================================================================
|
||||
Starting wfc are 12 atomic + 4 random wfc
|
||||
|
||||
total cpu time spent up to now is 0.65 secs
|
||||
total cpu time spent up to now is 0.66 secs
|
||||
|
||||
per-process dynamical memory: 9.0 Mb
|
||||
per-process dynamical memory: 8.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -143,7 +149,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 1.26 secs
|
||||
total cpu time spent up to now is 1.19 secs
|
||||
|
||||
total energy = -55.69282469 Ry
|
||||
Harris-Foulkes estimate = -55.74047916 Ry
|
||||
|
|
@ -165,7 +171,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 1.64 secs
|
||||
total cpu time spent up to now is 1.52 secs
|
||||
|
||||
total energy = -55.68005815 Ry
|
||||
Harris-Foulkes estimate = -55.70228344 Ry
|
||||
|
|
@ -187,7 +193,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 2.08 secs
|
||||
total cpu time spent up to now is 1.91 secs
|
||||
|
||||
total energy = -55.69823091 Ry
|
||||
Harris-Foulkes estimate = -55.69347498 Ry
|
||||
|
|
@ -209,7 +215,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 2.67 secs
|
||||
total cpu time spent up to now is 2.40 secs
|
||||
|
||||
total energy = -55.69938139 Ry
|
||||
Harris-Foulkes estimate = -55.69891335 Ry
|
||||
|
|
@ -231,7 +237,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 3.13 secs
|
||||
total cpu time spent up to now is 2.80 secs
|
||||
|
||||
total energy = -55.69965000 Ry
|
||||
Harris-Foulkes estimate = -55.69965759 Ry
|
||||
|
|
@ -253,7 +259,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 3.65 secs
|
||||
total cpu time spent up to now is 3.26 secs
|
||||
|
||||
total energy = -55.69967480 Ry
|
||||
Harris-Foulkes estimate = -55.69967447 Ry
|
||||
|
|
@ -275,7 +281,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.04 secs
|
||||
total cpu time spent up to now is 3.60 secs
|
||||
|
||||
total energy = -55.69966537 Ry
|
||||
Harris-Foulkes estimate = -55.69967666 Ry
|
||||
|
|
@ -297,7 +303,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.48 secs
|
||||
total cpu time spent up to now is 3.98 secs
|
||||
|
||||
total energy = -55.69968182 Ry
|
||||
Harris-Foulkes estimate = -55.69968209 Ry
|
||||
|
|
@ -319,7 +325,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 4.92 secs
|
||||
total cpu time spent up to now is 4.37 secs
|
||||
|
||||
total energy = -55.69968321 Ry
|
||||
Harris-Foulkes estimate = -55.69968286 Ry
|
||||
|
|
@ -341,7 +347,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 5.34 secs
|
||||
total cpu time spent up to now is 4.74 secs
|
||||
|
||||
total energy = -55.69968367 Ry
|
||||
Harris-Foulkes estimate = -55.69968335 Ry
|
||||
|
|
@ -353,14 +359,6 @@
|
|||
iteration # 11 ecut= 25.00 Ry beta=0.20
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.14E-10, avg # of iterations = 3.6
|
||||
80 -2.000000 -2.000000 -2.000000 -0.247678E-02 0.134771E-18
|
||||
81 2.000000 -2.000000 -2.000000 -0.247678E-02 0.182825E-18
|
||||
82 -2.000000 2.000000 -2.000000 -0.247678E-02 0.366773E-18
|
||||
83 -2.000000 -2.000000 2.000000 -0.247678E-02 -0.130004E-18
|
||||
84 2.000000 2.000000 -2.000000 -0.247678E-02 0.287931E-19
|
||||
85 2.000000 -2.000000 2.000000 -0.247678E-02 0.586111E-19
|
||||
86 -2.000000 2.000000 2.000000 -0.247678E-02 -0.195131E-19
|
||||
87 2.000000 2.000000 2.000000 -0.247678E-02 0.175433E-18
|
||||
|
||||
==============================================================================
|
||||
atom number 1 relative position : 0.0000 0.0000 0.0000
|
||||
|
|
@ -371,7 +369,7 @@
|
|||
|
||||
==============================================================================
|
||||
|
||||
total cpu time spent up to now is 5.91 secs
|
||||
total cpu time spent up to now is 5.22 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -507,48 +505,56 @@
|
|||
|
||||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= 193.22
|
||||
0.00131329 0.00000000 0.00000000 193.19 0.00 0.00
|
||||
0.00000000 0.00131355 0.00000000 0.00 193.23 0.00
|
||||
0.00000000 0.00000000 0.00131355 0.00 0.00 193.23
|
||||
total stress (Ry/bohr**3) (kbar) P= 193.21
|
||||
0.00131325 0.00000000 0.00000000 193.19 0.00 0.00
|
||||
0.00000000 0.00131351 0.00000000 0.00 193.22 0.00
|
||||
0.00000000 0.00000000 0.00131351 0.00 0.00 193.22
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 6.30s CPU time, 6.48s wall time
|
||||
|
||||
init_run : 0.60s CPU
|
||||
electrons : 5.25s CPU
|
||||
stress : 0.29s CPU
|
||||
init_run : 0.59s CPU 0.59s WALL ( 1 calls)
|
||||
electrons : 4.47s CPU 4.57s WALL ( 1 calls)
|
||||
stress : 0.27s CPU 0.27s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.11s CPU
|
||||
potinit : 0.01s CPU
|
||||
wfcinit : 0.09s CPU 0.09s WALL ( 1 calls)
|
||||
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 3.74s CPU ( 11 calls, 0.340 s avg)
|
||||
sum_band : 1.15s CPU ( 11 calls, 0.105 s avg)
|
||||
v_of_rho : 0.06s CPU ( 12 calls, 0.005 s avg)
|
||||
newd : 0.18s CPU ( 12 calls, 0.015 s avg)
|
||||
mix_rho : 0.04s CPU ( 11 calls, 0.004 s avg)
|
||||
c_bands : 3.12s CPU 3.17s WALL ( 11 calls)
|
||||
sum_band : 0.99s CPU 1.01s WALL ( 11 calls)
|
||||
v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls)
|
||||
newd : 0.17s CPU 0.17s WALL ( 12 calls)
|
||||
mix_rho : 0.05s CPU 0.05s WALL ( 11 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.04s CPU ( 528 calls, 0.000 s avg)
|
||||
cegterg : 3.60s CPU ( 242 calls, 0.015 s avg)
|
||||
init_us_2 : 0.05s CPU 0.04s WALL ( 528 calls)
|
||||
cegterg : 2.98s CPU 3.01s WALL ( 242 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 2.59s CPU ( 871 calls, 0.003 s avg)
|
||||
s_psi : 0.07s CPU ( 871 calls, 0.000 s avg)
|
||||
g_psi : 0.08s CPU ( 607 calls, 0.000 s avg)
|
||||
cdiaghg : 0.57s CPU ( 849 calls, 0.001 s avg)
|
||||
h_psi : 1.96s CPU 1.97s WALL ( 871 calls)
|
||||
s_psi : 0.08s CPU 0.07s WALL ( 871 calls)
|
||||
g_psi : 0.06s CPU 0.07s WALL ( 607 calls)
|
||||
cdiaghg : 0.56s CPU 0.58s WALL ( 849 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.07s CPU ( 871 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.09s CPU 0.08s WALL ( 871 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.08s CPU ( 1135 calls, 0.000 s avg)
|
||||
cft3 : 0.11s CPU ( 337 calls, 0.000 s avg)
|
||||
cft3s : 2.31s CPU ( 46696 calls, 0.000 s avg)
|
||||
interpolate : 0.04s CPU ( 92 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 770 calls, 0.000 s avg)
|
||||
calbec : 0.08s CPU 0.08s WALL ( 1135 calls)
|
||||
fft : 0.16s CPU 0.16s WALL ( 381 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 92 calls)
|
||||
fftw : 1.55s CPU 1.50s WALL ( 46604 calls)
|
||||
interpolate : 0.05s CPU 0.05s WALL ( 92 calls)
|
||||
davcio : 0.00s CPU 0.03s WALL ( 770 calls)
|
||||
|
||||
|
||||
PWSCF : 5.47s CPU 5.61s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:43:25 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:36: 7
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:43:26
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -13,7 +17,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 25.0000 a.u.
|
||||
unit-cell volume = 3906.2500 (a.u.)^3
|
||||
|
|
@ -27,14 +30,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 25.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -43,6 +47,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pbe-paw_kj.UPF
|
||||
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -65,7 +70,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -95,9 +100,9 @@
|
|||
negative rho (up, down): 0.174E-02 0.000E+00
|
||||
Starting wfc are 4 atomic + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.34 secs
|
||||
total cpu time spent up to now is 1.52 secs
|
||||
|
||||
per-process dynamical memory: 36.7 Mb
|
||||
per-process dynamical memory: 37.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -109,103 +114,106 @@
|
|||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.85E-07, avg # of iterations = 19.0
|
||||
ethr = 3.12E-07, avg # of iterations = 19.0
|
||||
|
||||
negative rho (up, down): 0.167E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.27 secs
|
||||
total cpu time spent up to now is 2.81 secs
|
||||
|
||||
total energy = -41.12628420 Ry
|
||||
total energy = -41.12628421 Ry
|
||||
Harris-Foulkes estimate = -41.12628356 Ry
|
||||
estimated scf accuracy < 0.00002393 Ry
|
||||
estimated scf accuracy < 0.00001951 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.99E-07, avg # of iterations = 2.0
|
||||
ethr = 3.25E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.166E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.79 secs
|
||||
total cpu time spent up to now is 3.46 secs
|
||||
|
||||
total energy = -41.12628895 Ry
|
||||
Harris-Foulkes estimate = -41.12629005 Ry
|
||||
estimated scf accuracy < 0.00000399 Ry
|
||||
total energy = -41.12628892 Ry
|
||||
Harris-Foulkes estimate = -41.12629004 Ry
|
||||
estimated scf accuracy < 0.00000401 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 6.66E-08, avg # of iterations = 2.0
|
||||
ethr = 6.68E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.165E-02 0.000E+00
|
||||
27 -2.000000 2.000000 -2.000000 0.121763E-02 0.000000E+00
|
||||
28 2.000000 2.000000 2.000000 0.121763E-02 0.000000E+00
|
||||
29 -2.000000 -2.000000 2.000000 0.121763E-02 0.000000E+00
|
||||
30 -2.000000 2.000000 2.000000 0.121763E-02 0.000000E+00
|
||||
|
||||
total cpu time spent up to now is 3.28 secs
|
||||
total cpu time spent up to now is 4.06 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
|
||||
|
||||
-23.7509 -8.8672 -8.8672 -8.8672 -0.5478 1.9246
|
||||
-23.7516 -8.8679 -8.8679 -8.8679 -0.5478 1.9246
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -8.8672 -0.5478
|
||||
highest occupied, lowest unoccupied level (ev): -8.8679 -0.5478
|
||||
|
||||
! total energy = -41.12628986 Ry
|
||||
Harris-Foulkes estimate = -41.12628987 Ry
|
||||
estimated scf accuracy < 0.00000030 Ry
|
||||
! total energy = -41.12628989 Ry
|
||||
Harris-Foulkes estimate = -41.12628978 Ry
|
||||
estimated scf accuracy < 0.00000021 Ry
|
||||
|
||||
total all-electron energy = -149.887036 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -38.80272756 Ry
|
||||
hartree contribution = 20.73935801 Ry
|
||||
xc contribution = -6.48336809 Ry
|
||||
one-electron contribution = -38.80296655 Ry
|
||||
hartree contribution = 20.73967149 Ry
|
||||
xc contribution = -6.48343875 Ry
|
||||
ewald contribution = -6.60220143 Ry
|
||||
one-center paw contrib. = -9.97735080 Ry
|
||||
one-center paw contrib. = -9.97735465 Ry
|
||||
|
||||
convergence has been achieved in 3 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 3.37s CPU time, 3.50s wall time
|
||||
|
||||
init_run : 1.10s CPU
|
||||
electrons : 1.94s CPU
|
||||
init_run : 1.24s CPU 1.27s WALL ( 1 calls)
|
||||
electrons : 2.48s CPU 2.54s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.28s CPU
|
||||
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
potinit : 0.32s CPU 0.33s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.60s CPU ( 4 calls, 0.151 s avg)
|
||||
sum_band : 0.36s CPU ( 4 calls, 0.089 s avg)
|
||||
v_of_rho : 0.73s CPU ( 4 calls, 0.182 s avg)
|
||||
newd : 0.17s CPU ( 4 calls, 0.042 s avg)
|
||||
mix_rho : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
c_bands : 0.99s CPU 0.99s WALL ( 4 calls)
|
||||
sum_band : 0.40s CPU 0.41s WALL ( 4 calls)
|
||||
v_of_rho : 0.87s CPU 0.92s WALL ( 4 calls)
|
||||
newd : 0.18s CPU 0.19s WALL ( 4 calls)
|
||||
mix_rho : 0.05s CPU 0.06s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 9 calls, 0.002 s avg)
|
||||
regterg : 0.59s CPU ( 4 calls, 0.147 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 9 calls)
|
||||
regterg : 0.98s CPU 0.98s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.53s CPU ( 34 calls, 0.016 s avg)
|
||||
s_psi : 0.00s CPU ( 34 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 29 calls, 0.001 s avg)
|
||||
rdiaghg : 0.01s CPU ( 32 calls, 0.000 s avg)
|
||||
h_psi : 0.94s CPU 0.94s WALL ( 34 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 34 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 29 calls)
|
||||
rdiaghg : 0.00s CPU 0.01s WALL ( 32 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 34 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 34 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU ( 38 calls, 0.000 s avg)
|
||||
cft3 : 0.26s CPU ( 50 calls, 0.005 s avg)
|
||||
cft3s : 0.41s CPU ( 120 calls, 0.003 s avg)
|
||||
davcio : 0.00s CPU ( 3 calls, 0.000 s avg)
|
||||
calbec : 0.02s CPU 0.01s WALL ( 38 calls)
|
||||
fft : 0.54s CPU 0.54s WALL ( 54 calls)
|
||||
fftw : 0.86s CPU 0.86s WALL ( 120 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 3 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 0.26s CPU ( 4 calls, 0.066 s avg)
|
||||
PAW_ddot : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
PAW_symme : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
PAW_pot : 0.23s CPU 0.23s WALL ( 4 calls)
|
||||
PAW_ddot : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
PAW_symme : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
|
||||
PWSCF : 4.05s CPU 4.17s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:43:31 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:36:10
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:43:31
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -13,7 +17,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 26.0000 a.u.
|
||||
unit-cell volume = 4394.0000 (a.u.)^3
|
||||
|
|
@ -27,14 +30,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 26.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -43,6 +47,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Cu read from file Cu.pbe-paw_kj.UPF
|
||||
MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 11.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -67,7 +72,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -100,9 +105,9 @@
|
|||
negative rho (up, down): 0.120E-01 0.000E+00
|
||||
Starting wfc are 9 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 2.75 secs
|
||||
total cpu time spent up to now is 2.76 secs
|
||||
|
||||
per-process dynamical memory: 33.5 Mb
|
||||
per-process dynamical memory: 40.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -114,116 +119,119 @@
|
|||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.14E-07, avg # of iterations = 7.0
|
||||
ethr = 9.97E-08, avg # of iterations = 7.0
|
||||
|
||||
negative rho (up, down): 0.104E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.17 secs
|
||||
total cpu time spent up to now is 4.28 secs
|
||||
|
||||
total energy = -212.94180430 Ry
|
||||
total energy = -212.94180429 Ry
|
||||
Harris-Foulkes estimate = -212.94186001 Ry
|
||||
estimated scf accuracy < 0.00021821 Ry
|
||||
estimated scf accuracy < 0.00012601 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.98E-06, avg # of iterations = 2.0
|
||||
ethr = 1.15E-06, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.101E-01 0.000E+00
|
||||
negative rho (up, down): 0.102E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.15 secs
|
||||
total cpu time spent up to now is 5.33 secs
|
||||
|
||||
total energy = -212.94180665 Ry
|
||||
Harris-Foulkes estimate = -212.94186567 Ry
|
||||
estimated scf accuracy < 0.00013839 Ry
|
||||
total energy = -212.94181063 Ry
|
||||
Harris-Foulkes estimate = -212.94186765 Ry
|
||||
estimated scf accuracy < 0.00010511 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.26E-06, avg # of iterations = 2.0
|
||||
ethr = 9.56E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.991E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.14 secs
|
||||
total cpu time spent up to now is 6.36 secs
|
||||
|
||||
total energy = -212.94184015 Ry
|
||||
Harris-Foulkes estimate = -212.94184247 Ry
|
||||
estimated scf accuracy < 0.00001193 Ry
|
||||
total energy = -212.94184007 Ry
|
||||
Harris-Foulkes estimate = -212.94184117 Ry
|
||||
estimated scf accuracy < 0.00000507 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.08E-07, avg # of iterations = 2.0
|
||||
ethr = 4.61E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.985E-02 0.000E+00
|
||||
27 -2.000000 2.000000 -2.000000 0.189926E-02 0.164477E-19
|
||||
28 2.000000 2.000000 2.000000 0.189926E-02 0.597516E-19
|
||||
29 -2.000000 -2.000000 2.000000 0.189926E-02 0.519131E-19
|
||||
30 -2.000000 2.000000 2.000000 0.189926E-02 0.215876E-19
|
||||
negative rho (up, down): 0.984E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 7.09 secs
|
||||
total cpu time spent up to now is 7.33 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 4689 PWs) bands (ev):
|
||||
|
||||
-4.6502 -4.6502 -4.6502 -4.6501 -4.6501 -4.2680 -0.3068 -0.2024
|
||||
-0.2024
|
||||
-4.6483 -4.6483 -4.6483 -4.6481 -4.6481 -4.2671 -0.3068 -0.2019
|
||||
-0.2019
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -4.2680 -0.3068
|
||||
highest occupied, lowest unoccupied level (ev): -4.2671 -0.3068
|
||||
|
||||
! total energy = -212.94184119 Ry
|
||||
Harris-Foulkes estimate = -212.94184163 Ry
|
||||
estimated scf accuracy < 0.00000098 Ry
|
||||
! total energy = -212.94184144 Ry
|
||||
Harris-Foulkes estimate = -212.94184162 Ry
|
||||
estimated scf accuracy < 0.00000030 Ry
|
||||
|
||||
total all-electron energy = -3309.698859 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -135.99664080 Ry
|
||||
hartree contribution = 59.89617778 Ry
|
||||
xc contribution = -19.40094018 Ry
|
||||
one-electron contribution = -135.99381269 Ry
|
||||
hartree contribution = 59.89407558 Ry
|
||||
xc contribution = -19.40057840 Ry
|
||||
ewald contribution = -21.33724282 Ry
|
||||
one-center paw contrib. = -96.10319517 Ry
|
||||
one-center paw contrib. = -96.10428311 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 7.19s CPU time, 7.45s wall time
|
||||
|
||||
init_run : 2.30s CPU
|
||||
electrons : 4.34s CPU
|
||||
init_run : 2.24s CPU 2.27s WALL ( 1 calls)
|
||||
electrons : 4.47s CPU 4.57s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.05s CPU
|
||||
potinit : 0.50s CPU
|
||||
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
potinit : 0.50s CPU 0.52s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.78s CPU ( 5 calls, 0.156 s avg)
|
||||
sum_band : 0.94s CPU ( 5 calls, 0.188 s avg)
|
||||
v_of_rho : 0.98s CPU ( 5 calls, 0.196 s avg)
|
||||
newd : 0.69s CPU ( 5 calls, 0.138 s avg)
|
||||
mix_rho : 0.08s CPU ( 5 calls, 0.016 s avg)
|
||||
c_bands : 1.03s CPU 1.05s WALL ( 5 calls)
|
||||
sum_band : 0.89s CPU 0.91s WALL ( 5 calls)
|
||||
v_of_rho : 1.04s CPU 1.09s WALL ( 5 calls)
|
||||
newd : 0.64s CPU 0.66s WALL ( 5 calls)
|
||||
mix_rho : 0.08s CPU 0.09s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.03s CPU ( 11 calls, 0.003 s avg)
|
||||
regterg : 0.73s CPU ( 5 calls, 0.146 s avg)
|
||||
init_us_2 : 0.03s CPU 0.03s WALL ( 11 calls)
|
||||
regterg : 0.98s CPU 1.00s WALL ( 5 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.68s CPU ( 21 calls, 0.032 s avg)
|
||||
s_psi : 0.01s CPU ( 21 calls, 0.001 s avg)
|
||||
g_psi : 0.02s CPU ( 15 calls, 0.001 s avg)
|
||||
rdiaghg : 0.00s CPU ( 19 calls, 0.000 s avg)
|
||||
h_psi : 0.94s CPU 0.94s WALL ( 22 calls)
|
||||
s_psi : 0.01s CPU 0.01s WALL ( 22 calls)
|
||||
g_psi : 0.02s CPU 0.02s WALL ( 16 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 21 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 22 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.02s CPU ( 26 calls, 0.001 s avg)
|
||||
cft3 : 0.36s CPU ( 62 calls, 0.006 s avg)
|
||||
cft3s : 0.58s CPU ( 187 calls, 0.003 s avg)
|
||||
davcio : 0.00s CPU ( 4 calls, 0.000 s avg)
|
||||
calbec : 0.03s CPU 0.02s WALL ( 27 calls)
|
||||
fft : 0.52s CPU 0.52s WALL ( 67 calls)
|
||||
fftw : 0.87s CPU 0.88s WALL ( 193 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 1.40s CPU ( 5 calls, 0.280 s avg)
|
||||
PAW_ddot : 0.03s CPU ( 12 calls, 0.003 s avg)
|
||||
PAW_symme : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
PAW_pot : 1.30s CPU 1.30s WALL ( 5 calls)
|
||||
PAW_ddot : 0.03s CPU 0.03s WALL ( 12 calls)
|
||||
PAW_symme : 0.01s CPU 0.01s WALL ( 10 calls)
|
||||
|
||||
PWSCF : 7.26s CPU 7.50s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:43:38 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:36:18
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:43:38
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -13,7 +17,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 25.0000 a.u.
|
||||
unit-cell volume = 3906.2500 (a.u.)^3
|
||||
|
|
@ -27,14 +30,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 25.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -43,6 +47,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.lda-paw_kj.UPF
|
||||
MD5 check sum: bb913733245261b4623cea235e432065
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -65,7 +70,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -95,9 +100,9 @@
|
|||
negative rho (up, down): 0.156E-01 0.000E+00
|
||||
Starting wfc are 4 atomic + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.13 secs
|
||||
total cpu time spent up to now is 1.27 secs
|
||||
|
||||
per-process dynamical memory: 30.4 Mb
|
||||
per-process dynamical memory: 30.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -109,103 +114,106 @@
|
|||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.42E-07, avg # of iterations = 15.0
|
||||
ethr = 3.05E-07, avg # of iterations = 15.0
|
||||
|
||||
negative rho (up, down): 0.156E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.82 secs
|
||||
total cpu time spent up to now is 2.22 secs
|
||||
|
||||
total energy = -40.13459147 Ry
|
||||
Harris-Foulkes estimate = -40.13459062 Ry
|
||||
estimated scf accuracy < 0.00002172 Ry
|
||||
estimated scf accuracy < 0.00001946 Ry
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.62E-07, avg # of iterations = 2.0
|
||||
ethr = 3.24E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.156E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.15 secs
|
||||
total cpu time spent up to now is 2.62 secs
|
||||
|
||||
total energy = -40.13459624 Ry
|
||||
total energy = -40.13459626 Ry
|
||||
Harris-Foulkes estimate = -40.13459763 Ry
|
||||
estimated scf accuracy < 0.00000422 Ry
|
||||
estimated scf accuracy < 0.00000427 Ry
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.04E-08, avg # of iterations = 2.0
|
||||
ethr = 7.12E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.157E-01 0.000E+00
|
||||
27 -2.000000 2.000000 -2.000000 0.121788E-02 0.000000E+00
|
||||
28 2.000000 2.000000 2.000000 0.121788E-02 0.000000E+00
|
||||
29 -2.000000 -2.000000 2.000000 0.121788E-02 0.000000E+00
|
||||
30 -2.000000 2.000000 2.000000 0.121788E-02 0.000000E+00
|
||||
|
||||
total cpu time spent up to now is 2.44 secs
|
||||
total cpu time spent up to now is 2.98 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
|
||||
|
||||
-23.5456 -9.0371 -9.0371 -9.0371 -0.7522 1.7768
|
||||
-23.5460 -9.0375 -9.0375 -9.0375 -0.7522 1.7768
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -9.0371 -0.7522
|
||||
highest occupied, lowest unoccupied level (ev): -9.0375 -0.7522
|
||||
|
||||
! total energy = -40.13459739 Ry
|
||||
Harris-Foulkes estimate = -40.13459720 Ry
|
||||
estimated scf accuracy < 0.00000021 Ry
|
||||
! total energy = -40.13459740 Ry
|
||||
Harris-Foulkes estimate = -40.13459717 Ry
|
||||
estimated scf accuracy < 0.00000017 Ry
|
||||
|
||||
total all-electron energy = -148.934751 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -38.76751035 Ry
|
||||
hartree contribution = 20.83130811 Ry
|
||||
xc contribution = -6.33180510 Ry
|
||||
one-electron contribution = -38.76767112 Ry
|
||||
hartree contribution = 20.83152305 Ry
|
||||
xc contribution = -6.33185130 Ry
|
||||
ewald contribution = -6.60220143 Ry
|
||||
one-center paw contrib. = -9.26438862 Ry
|
||||
one-center paw contrib. = -9.26439660 Ry
|
||||
|
||||
convergence has been achieved in 3 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 2.53s CPU time, 2.62s wall time
|
||||
|
||||
init_run : 0.90s CPU
|
||||
electrons : 1.31s CPU
|
||||
init_run : 0.94s CPU 0.96s WALL ( 1 calls)
|
||||
electrons : 1.69s CPU 1.71s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.03s CPU
|
||||
potinit : 0.08s CPU
|
||||
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
potinit : 0.09s CPU 0.09s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.56s CPU ( 4 calls, 0.141 s avg)
|
||||
sum_band : 0.36s CPU ( 4 calls, 0.090 s avg)
|
||||
v_of_rho : 0.15s CPU ( 4 calls, 0.038 s avg)
|
||||
newd : 0.17s CPU ( 4 calls, 0.042 s avg)
|
||||
mix_rho : 0.04s CPU ( 4 calls, 0.010 s avg)
|
||||
c_bands : 0.89s CPU 0.89s WALL ( 4 calls)
|
||||
sum_band : 0.40s CPU 0.40s WALL ( 4 calls)
|
||||
v_of_rho : 0.17s CPU 0.17s WALL ( 4 calls)
|
||||
newd : 0.18s CPU 0.18s WALL ( 4 calls)
|
||||
mix_rho : 0.05s CPU 0.05s WALL ( 4 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 9 calls, 0.002 s avg)
|
||||
regterg : 0.55s CPU ( 4 calls, 0.137 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 9 calls)
|
||||
regterg : 0.87s CPU 0.88s WALL ( 4 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.50s CPU ( 30 calls, 0.017 s avg)
|
||||
s_psi : 0.00s CPU ( 30 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 25 calls, 0.001 s avg)
|
||||
rdiaghg : 0.00s CPU ( 28 calls, 0.000 s avg)
|
||||
h_psi : 0.84s CPU 0.84s WALL ( 30 calls)
|
||||
s_psi : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 25 calls)
|
||||
rdiaghg : 0.01s CPU 0.01s WALL ( 28 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 30 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.01s CPU ( 34 calls, 0.000 s avg)
|
||||
cft3 : 0.11s CPU ( 22 calls, 0.005 s avg)
|
||||
cft3s : 0.38s CPU ( 112 calls, 0.003 s avg)
|
||||
davcio : 0.00s CPU ( 3 calls, 0.000 s avg)
|
||||
calbec : 0.01s CPU 0.01s WALL ( 34 calls)
|
||||
fft : 0.26s CPU 0.26s WALL ( 26 calls)
|
||||
fftw : 0.78s CPU 0.77s WALL ( 112 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 3 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 0.05s CPU ( 4 calls, 0.013 s avg)
|
||||
PAW_ddot : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
PAW_symme : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
PAW_pot : 0.03s CPU 0.03s WALL ( 4 calls)
|
||||
PAW_ddot : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
PAW_symme : 0.00s CPU 0.00s WALL ( 8 calls)
|
||||
|
||||
PWSCF : 2.96s CPU 3.10s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:43:41 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:36:20
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:43:41
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -13,7 +17,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 25.0000 a.u.
|
||||
unit-cell volume = 3906.2500 (a.u.)^3
|
||||
|
|
@ -27,14 +30,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 25.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -43,6 +47,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pbe-paw_kj.UPF
|
||||
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -61,14 +66,14 @@
|
|||
atomic species magnetization
|
||||
O 0.000
|
||||
|
||||
No symmetry!
|
||||
No symmetry found
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
|
@ -106,9 +111,9 @@
|
|||
negative rho (up, down): 0.870E-03 0.870E-03
|
||||
Starting wfc are 4 atomic + 3 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.74 secs
|
||||
total cpu time spent up to now is 1.90 secs
|
||||
|
||||
per-process dynamical memory: 52.7 Mb
|
||||
per-process dynamical memory: 53.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -118,41 +123,41 @@
|
|||
|
||||
negative rho (up, down): 0.133E-02 0.141E-02
|
||||
|
||||
total cpu time spent up to now is 3.00 secs
|
||||
total cpu time spent up to now is 3.59 secs
|
||||
|
||||
total energy = -41.23963801 Ry
|
||||
total energy = -41.23970941 Ry
|
||||
Harris-Foulkes estimate = -41.12629178 Ry
|
||||
estimated scf accuracy < 0.14063754 Ry
|
||||
estimated scf accuracy < 0.13337181 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.01 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.34E-03, avg # of iterations = 1.0
|
||||
ethr = 2.22E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.166E-02 0.210E-02
|
||||
negative rho (up, down): 0.166E-02 0.211E-02
|
||||
|
||||
total cpu time spent up to now is 4.02 secs
|
||||
total cpu time spent up to now is 4.88 secs
|
||||
|
||||
total energy = -41.26324233 Ry
|
||||
Harris-Foulkes estimate = -41.24455431 Ry
|
||||
estimated scf accuracy < 0.01392493 Ry
|
||||
total energy = -41.26323998 Ry
|
||||
Harris-Foulkes estimate = -41.24462597 Ry
|
||||
estimated scf accuracy < 0.01343795 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.01 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.32E-04, avg # of iterations = 1.5
|
||||
ethr = 2.24E-04, avg # of iterations = 1.5
|
||||
|
||||
negative rho (up, down): 0.168E-02 0.203E-02
|
||||
negative rho (up, down): 0.168E-02 0.204E-02
|
||||
|
||||
total cpu time spent up to now is 5.07 secs
|
||||
total cpu time spent up to now is 6.22 secs
|
||||
|
||||
total energy = -41.26481319 Ry
|
||||
Harris-Foulkes estimate = -41.26485648 Ry
|
||||
estimated scf accuracy < 0.00042934 Ry
|
||||
total energy = -41.26481671 Ry
|
||||
Harris-Foulkes estimate = -41.26488027 Ry
|
||||
estimated scf accuracy < 0.00042940 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.02 Bohr mag/cell
|
||||
|
|
@ -165,11 +170,11 @@
|
|||
|
||||
negative rho (up, down): 0.173E-02 0.199E-02
|
||||
|
||||
total cpu time spent up to now is 6.61 secs
|
||||
total cpu time spent up to now is 8.34 secs
|
||||
|
||||
total energy = -41.26497792 Ry
|
||||
Harris-Foulkes estimate = -41.26494823 Ry
|
||||
estimated scf accuracy < 0.00006992 Ry
|
||||
total energy = -41.26498025 Ry
|
||||
Harris-Foulkes estimate = -41.26495430 Ry
|
||||
estimated scf accuracy < 0.00006160 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.02 Bohr mag/cell
|
||||
|
|
@ -178,30 +183,146 @@
|
|||
Davidson diagonalization with overlap
|
||||
WARNING: 1 eigenvalues not converged
|
||||
c_bands: 1 eigenvalues not converged
|
||||
ethr = 1.17E-06, avg # of iterations = 19.5
|
||||
ethr = 1.03E-06, avg # of iterations = 19.5
|
||||
|
||||
negative rho (up, down): 0.173E-02 0.197E-02
|
||||
negative rho (up, down): 0.173E-02 0.198E-02
|
||||
|
||||
total cpu time spent up to now is 8.14 secs
|
||||
total cpu time spent up to now is 10.41 secs
|
||||
|
||||
total energy = -41.26498986 Ry
|
||||
Harris-Foulkes estimate = -41.26498938 Ry
|
||||
estimated scf accuracy < 0.00000120 Ry
|
||||
total energy = -41.26499280 Ry
|
||||
Harris-Foulkes estimate = -41.26499150 Ry
|
||||
estimated scf accuracy < 0.00000178 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.00E-08, avg # of iterations = 2.0
|
||||
ethr = 2.97E-08, avg # of iterations = 2.5
|
||||
|
||||
negative rho (up, down): 0.173E-02 0.197E-02
|
||||
27 -2.000000 2.000000 -2.000000 0.814884E-03 0.779617E-10
|
||||
28 2.000000 2.000000 2.000000 0.815774E-03 0.240360E-09
|
||||
29 -2.000000 -2.000000 2.000000 0.815228E-03 0.733918E-10
|
||||
30 -2.000000 2.000000 2.000000 0.816689E-03 0.437096E-09
|
||||
negative rho (up, down): 0.173E-02 0.198E-02
|
||||
|
||||
total cpu time spent up to now is 9.12 secs
|
||||
total cpu time spent up to now is 11.82 secs
|
||||
|
||||
total energy = -41.26499403 Ry
|
||||
Harris-Foulkes estimate = -41.26499358 Ry
|
||||
estimated scf accuracy < 0.00000137 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.28E-08, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.173E-02 0.198E-02
|
||||
|
||||
total cpu time spent up to now is 13.19 secs
|
||||
|
||||
total energy = -41.26498599 Ry
|
||||
Harris-Foulkes estimate = -41.26499413 Ry
|
||||
estimated scf accuracy < 0.00000136 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
iteration # 8 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.27E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.173E-02 0.199E-02
|
||||
|
||||
total cpu time spent up to now is 14.63 secs
|
||||
|
||||
total energy = -41.26488037 Ry
|
||||
Harris-Foulkes estimate = -41.26500116 Ry
|
||||
estimated scf accuracy < 0.00000134 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
iteration # 9 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.24E-08, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.173E-02 0.199E-02
|
||||
|
||||
total cpu time spent up to now is 16.13 secs
|
||||
|
||||
total energy = -41.26499178 Ry
|
||||
Harris-Foulkes estimate = -41.26502034 Ry
|
||||
estimated scf accuracy < 0.00000141 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
iteration # 10 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.24E-08, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.173E-02 0.195E-02
|
||||
|
||||
total cpu time spent up to now is 17.63 secs
|
||||
|
||||
total energy = -41.26501728 Ry
|
||||
Harris-Foulkes estimate = -41.26502812 Ry
|
||||
estimated scf accuracy < 0.00000147 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
iteration # 11 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.24E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.173E-02 0.210E-02
|
||||
|
||||
total cpu time spent up to now is 19.09 secs
|
||||
|
||||
total energy = -41.26340342 Ry
|
||||
Harris-Foulkes estimate = -41.26502585 Ry
|
||||
estimated scf accuracy < 0.00000992 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
iteration # 12 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.24E-08, avg # of iterations = 8.0
|
||||
|
||||
negative rho (up, down): 0.173E-02 0.196E-02
|
||||
|
||||
total cpu time spent up to now is 20.89 secs
|
||||
|
||||
total energy = -41.26348414 Ry
|
||||
Harris-Foulkes estimate = -41.26496347 Ry
|
||||
estimated scf accuracy < 0.00010760 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
iteration # 13 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.24E-08, avg # of iterations = 7.0
|
||||
|
||||
negative rho (up, down): 0.173E-02 0.198E-02
|
||||
|
||||
total cpu time spent up to now is 22.77 secs
|
||||
|
||||
total energy = -41.26496300 Ry
|
||||
Harris-Foulkes estimate = -41.26502694 Ry
|
||||
estimated scf accuracy < 0.00000578 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
iteration # 14 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.24E-08, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.173E-02 0.199E-02
|
||||
|
||||
total cpu time spent up to now is 24.07 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -210,74 +331,81 @@
|
|||
|
||||
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
|
||||
|
||||
-24.9923 -10.7240 -10.7239 -8.6398 -0.6269 1.7945 1.7958
|
||||
-24.9932 -10.7247 -10.7215 -8.6430 -0.6275 1.7940 1.7949
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
|
||||
|
||||
-21.3924 -7.4206 -6.3347 -6.3336 -0.5131 1.9274 2.0678
|
||||
-21.3908 -7.4241 -6.3336 -6.3313 -0.5141 1.9180 2.0689
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -7.4206 -6.3347
|
||||
highest occupied, lowest unoccupied level (ev): -7.4241 -6.3336
|
||||
|
||||
! total energy = -41.26499106 Ry
|
||||
Harris-Foulkes estimate = -41.26499028 Ry
|
||||
estimated scf accuracy < 0.00000071 Ry
|
||||
! total energy = -41.26503781 Ry
|
||||
Harris-Foulkes estimate = -41.26503741 Ry
|
||||
estimated scf accuracy < 0.00000070 Ry
|
||||
|
||||
total all-electron energy = -150.025737 Ry
|
||||
total all-electron energy = -150.025784 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -38.87508898 Ry
|
||||
hartree contribution = 20.87698787 Ry
|
||||
xc contribution = -6.69514815 Ry
|
||||
one-electron contribution = -38.87583628 Ry
|
||||
hartree contribution = 20.87787574 Ry
|
||||
xc contribution = -6.69533557 Ry
|
||||
ewald contribution = -6.60220143 Ry
|
||||
one-center paw contrib. = -9.96954037 Ry
|
||||
one-center paw contrib. = -9.96954026 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
convergence has been achieved in 6 iterations
|
||||
convergence has been achieved in 14 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 9.21s CPU time, 9.46s wall time
|
||||
|
||||
init_run : 1.51s CPU
|
||||
electrons : 7.37s CPU
|
||||
init_run : 1.62s CPU 1.66s WALL ( 1 calls)
|
||||
electrons : 21.65s CPU 22.17s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.09s CPU
|
||||
potinit : 0.59s CPU
|
||||
wfcinit : 0.14s CPU 0.15s WALL ( 1 calls)
|
||||
potinit : 0.66s CPU 0.69s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 2.34s CPU ( 6 calls, 0.390 s avg)
|
||||
sum_band : 0.81s CPU ( 6 calls, 0.136 s avg)
|
||||
v_of_rho : 2.72s CPU ( 7 calls, 0.388 s avg)
|
||||
newd : 0.39s CPU ( 7 calls, 0.055 s avg)
|
||||
mix_rho : 0.26s CPU ( 6 calls, 0.043 s avg)
|
||||
c_bands : 7.39s CPU 7.44s WALL ( 14 calls)
|
||||
sum_band : 2.86s CPU 2.88s WALL ( 14 calls)
|
||||
v_of_rho : 6.86s CPU 7.10s WALL ( 15 calls)
|
||||
newd : 0.96s CPU 0.97s WALL ( 15 calls)
|
||||
mix_rho : 1.43s CPU 1.44s WALL ( 14 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.05s CPU ( 26 calls, 0.002 s avg)
|
||||
regterg : 2.29s CPU ( 12 calls, 0.191 s avg)
|
||||
init_us_2 : 0.11s CPU 0.11s WALL ( 58 calls)
|
||||
regterg : 7.28s CPU 7.31s WALL ( 28 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 2.02s CPU ( 112 calls, 0.018 s avg)
|
||||
s_psi : 0.01s CPU ( 112 calls, 0.000 s avg)
|
||||
g_psi : 0.06s CPU ( 98 calls, 0.001 s avg)
|
||||
rdiaghg : 0.02s CPU ( 110 calls, 0.000 s avg)
|
||||
h_psi : 6.79s CPU 6.81s WALL ( 187 calls)
|
||||
s_psi : 0.02s CPU 0.03s WALL ( 187 calls)
|
||||
g_psi : 0.09s CPU 0.10s WALL ( 157 calls)
|
||||
rdiaghg : 0.03s CPU 0.04s WALL ( 185 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.02s CPU ( 112 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.03s CPU 0.03s WALL ( 187 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.05s CPU ( 124 calls, 0.000 s avg)
|
||||
cft3 : 0.81s CPU ( 159 calls, 0.005 s avg)
|
||||
cft3s : 1.58s CPU ( 460 calls, 0.003 s avg)
|
||||
davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
|
||||
calbec : 0.09s CPU 0.09s WALL ( 215 calls)
|
||||
fft : 3.73s CPU 3.73s WALL ( 371 calls)
|
||||
fftw : 6.36s CPU 6.39s WALL ( 900 calls)
|
||||
davcio : 0.00s CPU 0.03s WALL ( 86 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 1.14s CPU ( 7 calls, 0.164 s avg)
|
||||
PAW_ddot : 0.04s CPU ( 36 calls, 0.001 s avg)
|
||||
PAW_pot : 2.02s CPU 2.02s WALL ( 15 calls)
|
||||
PAW_ddot : 0.50s CPU 0.49s WALL ( 346 calls)
|
||||
|
||||
PWSCF : 23.57s CPU 24.16s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:44: 5 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:36:30
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:44: 5
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -13,7 +17,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 25.0000 a.u.
|
||||
unit-cell volume = 3906.2500 (a.u.)^3
|
||||
|
|
@ -27,14 +30,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 25.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -43,6 +47,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.lda-paw_kj.UPF
|
||||
MD5 check sum: bb913733245261b4623cea235e432065
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -61,14 +66,14 @@
|
|||
atomic species magnetization
|
||||
O 0.000
|
||||
|
||||
No symmetry!
|
||||
No symmetry found
|
||||
|
||||
Cartesian axes
|
||||
|
||||
site n. atom positions (a_0 units)
|
||||
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
|
@ -106,9 +111,9 @@
|
|||
negative rho (up, down): 0.780E-02 0.780E-02
|
||||
Starting wfc are 4 atomic + 3 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.28 secs
|
||||
total cpu time spent up to now is 1.39 secs
|
||||
|
||||
per-process dynamical memory: 41.0 Mb
|
||||
per-process dynamical memory: 40.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -118,116 +123,112 @@
|
|||
|
||||
negative rho (up, down): 0.122E-01 0.694E-02
|
||||
|
||||
total cpu time spent up to now is 2.06 secs
|
||||
total cpu time spent up to now is 2.47 secs
|
||||
|
||||
total energy = -40.22343807 Ry
|
||||
Harris-Foulkes estimate = -40.13459053 Ry
|
||||
estimated scf accuracy < 0.14446231 Ry
|
||||
estimated scf accuracy < 0.13984897 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.03 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.41E-03, avg # of iterations = 1.0
|
||||
ethr = 2.33E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.131E-01 0.454E-02
|
||||
negative rho (up, down): 0.131E-01 0.453E-02
|
||||
|
||||
total cpu time spent up to now is 2.67 secs
|
||||
total cpu time spent up to now is 3.26 secs
|
||||
|
||||
total energy = -40.23114154 Ry
|
||||
total energy = -40.23114008 Ry
|
||||
Harris-Foulkes estimate = -40.23199052 Ry
|
||||
estimated scf accuracy < 0.16376968 Ry
|
||||
estimated scf accuracy < 0.15376419 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.04 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.41E-03, avg # of iterations = 1.0
|
||||
ethr = 2.33E-03, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.150E-01 0.514E-02
|
||||
negative rho (up, down): 0.150E-01 0.511E-02
|
||||
|
||||
total cpu time spent up to now is 3.28 secs
|
||||
total cpu time spent up to now is 4.08 secs
|
||||
|
||||
total energy = -40.24142881 Ry
|
||||
Harris-Foulkes estimate = -40.23497653 Ry
|
||||
estimated scf accuracy < 0.04200364 Ry
|
||||
total energy = -40.24141767 Ry
|
||||
Harris-Foulkes estimate = -40.23507208 Ry
|
||||
estimated scf accuracy < 0.04018921 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.04 Bohr mag/cell
|
||||
|
||||
iteration # 4 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 7.00E-04, avg # of iterations = 2.0
|
||||
ethr = 6.70E-04, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.151E-01 0.549E-02
|
||||
negative rho (up, down): 0.151E-01 0.547E-02
|
||||
|
||||
total cpu time spent up to now is 3.93 secs
|
||||
total cpu time spent up to now is 4.93 secs
|
||||
|
||||
total energy = -40.24255989 Ry
|
||||
Harris-Foulkes estimate = -40.24215958 Ry
|
||||
estimated scf accuracy < 0.01865803 Ry
|
||||
total energy = -40.24253868 Ry
|
||||
Harris-Foulkes estimate = -40.24214753 Ry
|
||||
estimated scf accuracy < 0.01785505 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.05 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.11E-04, avg # of iterations = 1.0
|
||||
ethr = 2.98E-04, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.152E-01 0.625E-02
|
||||
negative rho (up, down): 0.152E-01 0.624E-02
|
||||
|
||||
total cpu time spent up to now is 4.57 secs
|
||||
total cpu time spent up to now is 5.75 secs
|
||||
|
||||
total energy = -40.24325812 Ry
|
||||
Harris-Foulkes estimate = -40.24266755 Ry
|
||||
estimated scf accuracy < 0.01147867 Ry
|
||||
total energy = -40.24324205 Ry
|
||||
Harris-Foulkes estimate = -40.24264521 Ry
|
||||
estimated scf accuracy < 0.01100588 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.06 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.91E-04, avg # of iterations = 1.0
|
||||
ethr = 1.83E-04, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.153E-01 0.733E-02
|
||||
negative rho (up, down): 0.153E-01 0.740E-02
|
||||
|
||||
total cpu time spent up to now is 5.22 secs
|
||||
total cpu time spent up to now is 6.59 secs
|
||||
|
||||
total energy = -40.24381194 Ry
|
||||
Harris-Foulkes estimate = -40.24334545 Ry
|
||||
estimated scf accuracy < 0.00491153 Ry
|
||||
total energy = -40.24381830 Ry
|
||||
Harris-Foulkes estimate = -40.24333244 Ry
|
||||
estimated scf accuracy < 0.00467451 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.06 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 8.19E-05, avg # of iterations = 2.0
|
||||
ethr = 7.79E-05, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.153E-01 0.840E-02
|
||||
negative rho (up, down): 0.153E-01 0.841E-02
|
||||
|
||||
total cpu time spent up to now is 5.91 secs
|
||||
total cpu time spent up to now is 7.49 secs
|
||||
|
||||
total energy = -40.24401801 Ry
|
||||
Harris-Foulkes estimate = -40.24390929 Ry
|
||||
estimated scf accuracy < 0.00104018 Ry
|
||||
total energy = -40.24402535 Ry
|
||||
Harris-Foulkes estimate = -40.24393028 Ry
|
||||
estimated scf accuracy < 0.00084675 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.06 Bohr mag/cell
|
||||
|
||||
iteration # 8 ecut= 30.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.73E-05, avg # of iterations = 3.0
|
||||
ethr = 1.41E-05, avg # of iterations = 9.5
|
||||
|
||||
negative rho (up, down): 0.153E-01 0.840E-02
|
||||
27 -2.000000 2.000000 -2.000000 0.816189E-03 0.580279E-08
|
||||
28 2.000000 2.000000 2.000000 0.816232E-03 -0.524815E-08
|
||||
29 -2.000000 -2.000000 2.000000 0.817363E-03 0.732590E-08
|
||||
30 -2.000000 2.000000 2.000000 0.817521E-03 0.281578E-08
|
||||
negative rho (up, down): 0.152E-01 0.840E-02
|
||||
|
||||
total cpu time spent up to now is 6.50 secs
|
||||
total cpu time spent up to now is 8.57 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -236,30 +237,30 @@
|
|||
|
||||
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
|
||||
|
||||
-24.7106 -10.7433 -10.7431 -8.9573 -0.7761 1.7611 1.8064
|
||||
-24.7108 -10.7449 -10.7432 -8.9559 -0.7763 1.7386 1.7513
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 5425 PWs) bands (ev):
|
||||
|
||||
-21.5497 -7.3111 -7.0691 -7.0686 -0.7274 1.8081 1.8513
|
||||
-21.5493 -7.3110 -7.0688 -7.0680 -0.7275 1.7930 1.8388
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -7.3111 -7.0691
|
||||
highest occupied, lowest unoccupied level (ev): -7.3110 -7.0688
|
||||
|
||||
! total energy = -40.24408950 Ry
|
||||
Harris-Foulkes estimate = -40.24408959 Ry
|
||||
estimated scf accuracy < 0.00000029 Ry
|
||||
! total energy = -40.24409014 Ry
|
||||
Harris-Foulkes estimate = -40.24409018 Ry
|
||||
estimated scf accuracy < 0.00000054 Ry
|
||||
|
||||
total all-electron energy = -149.044243 Ry
|
||||
total all-electron energy = -149.044244 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -38.82096699 Ry
|
||||
hartree contribution = 20.94886706 Ry
|
||||
xc contribution = -6.51414595 Ry
|
||||
one-electron contribution = -38.82062498 Ry
|
||||
hartree contribution = 20.94843183 Ry
|
||||
xc contribution = -6.51405588 Ry
|
||||
ewald contribution = -6.60220143 Ry
|
||||
one-center paw contrib. = -9.25564218 Ry
|
||||
one-center paw contrib. = -9.25563968 Ry
|
||||
|
||||
total magnetization = 2.00 Bohr mag/cell
|
||||
absolute magnetization = 2.06 Bohr mag/cell
|
||||
|
|
@ -268,42 +269,49 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 6.59s CPU time, 6.75s wall time
|
||||
|
||||
init_run : 1.06s CPU
|
||||
electrons : 5.22s CPU
|
||||
init_run : 1.14s CPU 1.16s WALL ( 1 calls)
|
||||
electrons : 7.08s CPU 7.18s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.09s CPU
|
||||
potinit : 0.16s CPU
|
||||
wfcinit : 0.15s CPU 0.15s WALL ( 1 calls)
|
||||
potinit : 0.18s CPU 0.19s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.83s CPU ( 8 calls, 0.229 s avg)
|
||||
sum_band : 1.10s CPU ( 8 calls, 0.138 s avg)
|
||||
v_of_rho : 0.79s CPU ( 9 calls, 0.088 s avg)
|
||||
newd : 0.49s CPU ( 9 calls, 0.055 s avg)
|
||||
mix_rho : 0.45s CPU ( 8 calls, 0.056 s avg)
|
||||
c_bands : 3.08s CPU 3.10s WALL ( 8 calls)
|
||||
sum_band : 1.63s CPU 1.64s WALL ( 8 calls)
|
||||
v_of_rho : 0.82s CPU 0.83s WALL ( 9 calls)
|
||||
newd : 0.57s CPU 0.58s WALL ( 9 calls)
|
||||
mix_rho : 0.51s CPU 0.53s WALL ( 8 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.07s CPU ( 34 calls, 0.002 s avg)
|
||||
regterg : 1.77s CPU ( 16 calls, 0.111 s avg)
|
||||
init_us_2 : 0.06s CPU 0.07s WALL ( 34 calls)
|
||||
regterg : 3.02s CPU 3.03s WALL ( 16 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.67s CPU ( 50 calls, 0.033 s avg)
|
||||
s_psi : 0.01s CPU ( 50 calls, 0.000 s avg)
|
||||
g_psi : 0.03s CPU ( 32 calls, 0.001 s avg)
|
||||
rdiaghg : 0.01s CPU ( 48 calls, 0.000 s avg)
|
||||
h_psi : 2.92s CPU 2.92s WALL ( 63 calls)
|
||||
s_psi : 0.01s CPU 0.01s WALL ( 63 calls)
|
||||
g_psi : 0.03s CPU 0.04s WALL ( 45 calls)
|
||||
rdiaghg : 0.01s CPU 0.01s WALL ( 61 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 50 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 63 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.03s CPU ( 66 calls, 0.001 s avg)
|
||||
cft3 : 0.42s CPU ( 79 calls, 0.005 s avg)
|
||||
cft3s : 1.43s CPU ( 382 calls, 0.004 s avg)
|
||||
davcio : 0.00s CPU ( 50 calls, 0.000 s avg)
|
||||
calbec : 0.04s CPU 0.04s WALL ( 79 calls)
|
||||
fft : 0.94s CPU 0.94s WALL ( 95 calls)
|
||||
fftw : 2.85s CPU 2.85s WALL ( 412 calls)
|
||||
davcio : 0.00s CPU 0.02s WALL ( 50 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 0.28s CPU ( 9 calls, 0.032 s avg)
|
||||
PAW_ddot : 0.12s CPU ( 85 calls, 0.001 s avg)
|
||||
PAW_pot : 0.20s CPU 0.20s WALL ( 9 calls)
|
||||
PAW_ddot : 0.12s CPU 0.12s WALL ( 85 calls)
|
||||
|
||||
PWSCF : 8.51s CPU 8.67s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:44:14 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:36:36
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:44:14
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -13,7 +17,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 26.0000 a.u.
|
||||
unit-cell volume = 4394.0000 (a.u.)^3
|
||||
|
|
@ -27,14 +30,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 26.000000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -43,6 +47,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Cu read from file Cu.pbe-paw_kj.UPF
|
||||
MD5 check sum: 92cd914fcb04cfd737edc2091ad11b5d
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 11.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -67,7 +72,7 @@
|
|||
site n. atom positions (a_0 units)
|
||||
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -100,9 +105,9 @@
|
|||
negative rho (up, down): 0.120E-01 0.000E+00
|
||||
Starting wfc are 9 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 2.57 secs
|
||||
total cpu time spent up to now is 2.63 secs
|
||||
|
||||
per-process dynamical memory: 35.8 Mb
|
||||
per-process dynamical memory: 42.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -114,129 +119,120 @@
|
|||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.27E-07, avg # of iterations = 7.0
|
||||
ethr = 1.12E-07, avg # of iterations = 7.0
|
||||
|
||||
negative rho (up, down): 0.110E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.61 secs
|
||||
total cpu time spent up to now is 3.78 secs
|
||||
|
||||
total energy = -212.94196921 Ry
|
||||
Harris-Foulkes estimate = -212.94197071 Ry
|
||||
estimated scf accuracy < 0.00021710 Ry
|
||||
estimated scf accuracy < 0.00012475 Ry
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.97E-06, avg # of iterations = 2.0
|
||||
ethr = 1.13E-06, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.109E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.33 secs
|
||||
total cpu time spent up to now is 4.58 secs
|
||||
|
||||
total energy = -212.94188325 Ry
|
||||
Harris-Foulkes estimate = -212.94193710 Ry
|
||||
estimated scf accuracy < 0.00013327 Ry
|
||||
total energy = -212.94188734 Ry
|
||||
Harris-Foulkes estimate = -212.94193903 Ry
|
||||
estimated scf accuracy < 0.00010128 Ry
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.21E-06, avg # of iterations = 2.0
|
||||
ethr = 9.21E-07, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.108E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.05 secs
|
||||
total cpu time spent up to now is 5.36 secs
|
||||
|
||||
total energy = -212.94190877 Ry
|
||||
Harris-Foulkes estimate = -212.94190943 Ry
|
||||
estimated scf accuracy < 0.00001268 Ry
|
||||
total energy = -212.94190951 Ry
|
||||
Harris-Foulkes estimate = -212.94190866 Ry
|
||||
estimated scf accuracy < 0.00000537 Ry
|
||||
|
||||
iteration # 4 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.15E-07, avg # of iterations = 2.0
|
||||
ethr = 4.88E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.107E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.79 secs
|
||||
|
||||
total energy = -212.94189554 Ry
|
||||
Harris-Foulkes estimate = -212.94189569 Ry
|
||||
estimated scf accuracy < 0.00000100 Ry
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.13E-09, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.107E-01 0.000E+00
|
||||
27 -2.000000 2.000000 -2.000000 0.189915E-02 0.822387E-19
|
||||
28 2.000000 2.000000 2.000000 0.189915E-02 0.389349E-19
|
||||
29 -2.000000 -2.000000 2.000000 0.189915E-02 0.445246E-19
|
||||
30 -2.000000 2.000000 2.000000 0.189915E-02 0.173483E-20
|
||||
|
||||
total cpu time spent up to now is 6.48 secs
|
||||
total cpu time spent up to now is 6.08 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 4689 PWs) bands (ev):
|
||||
|
||||
-4.6490 -4.6490 -4.6490 -4.6482 -4.6482 -4.2686 -0.3241 -0.2053
|
||||
-0.2053
|
||||
-4.6506 -4.6506 -4.6506 -4.6498 -4.6498 -4.2674 -0.3230 -0.2042
|
||||
-0.2042
|
||||
|
||||
highest occupied, lowest unoccupied level (ev): -4.2686 -0.3241
|
||||
highest occupied, lowest unoccupied level (ev): -4.2674 -0.3230
|
||||
|
||||
! total energy = -212.94189186 Ry
|
||||
Harris-Foulkes estimate = -212.94189189 Ry
|
||||
estimated scf accuracy < 0.00000006 Ry
|
||||
! total energy = -212.94189556 Ry
|
||||
Harris-Foulkes estimate = -212.94189570 Ry
|
||||
estimated scf accuracy < 0.00000033 Ry
|
||||
|
||||
total all-electron energy = -3309.698910 Ry
|
||||
total all-electron energy = -3309.698913 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -135.98683018 Ry
|
||||
hartree contribution = 59.88762598 Ry
|
||||
xc contribution = -19.39943011 Ry
|
||||
one-electron contribution = -135.99276666 Ry
|
||||
hartree contribution = 59.89188096 Ry
|
||||
xc contribution = -19.40020170 Ry
|
||||
ewald contribution = -21.33724282 Ry
|
||||
one-center paw contrib. = -96.10601473 Ry
|
||||
one-center paw contrib. = -96.10356535 Ry
|
||||
|
||||
convergence has been achieved in 5 iterations
|
||||
convergence has been achieved in 4 iterations
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 6.59s CPU time, 6.74s wall time
|
||||
|
||||
init_run : 2.15s CPU
|
||||
electrons : 3.91s CPU
|
||||
init_run : 2.17s CPU 2.20s WALL ( 1 calls)
|
||||
electrons : 3.38s CPU 3.45s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.05s CPU
|
||||
potinit : 0.50s CPU
|
||||
realus : 0.06s CPU
|
||||
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
potinit : 0.49s CPU 0.52s WALL ( 1 calls)
|
||||
realus : 0.06s CPU 0.06s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.92s CPU ( 6 calls, 0.153 s avg)
|
||||
sum_band : 0.39s CPU ( 6 calls, 0.064 s avg)
|
||||
v_of_rho : 1.17s CPU ( 6 calls, 0.194 s avg)
|
||||
newd : 0.01s CPU ( 6 calls, 0.002 s avg)
|
||||
mix_rho : 0.12s CPU ( 6 calls, 0.020 s avg)
|
||||
c_bands : 1.05s CPU 1.06s WALL ( 5 calls)
|
||||
sum_band : 0.28s CPU 0.29s WALL ( 5 calls)
|
||||
v_of_rho : 1.04s CPU 1.08s WALL ( 5 calls)
|
||||
newd : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
mix_rho : 0.08s CPU 0.09s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.03s CPU ( 13 calls, 0.003 s avg)
|
||||
regterg : 0.85s CPU ( 6 calls, 0.142 s avg)
|
||||
init_us_2 : 0.03s CPU 0.03s WALL ( 11 calls)
|
||||
regterg : 1.00s CPU 1.01s WALL ( 5 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.79s CPU ( 24 calls, 0.033 s avg)
|
||||
s_psi : 0.01s CPU ( 24 calls, 0.000 s avg)
|
||||
g_psi : 0.02s CPU ( 17 calls, 0.001 s avg)
|
||||
rdiaghg : 0.01s CPU ( 22 calls, 0.000 s avg)
|
||||
h_psi : 0.94s CPU 0.95s WALL ( 22 calls)
|
||||
s_psi : 0.01s CPU 0.01s WALL ( 22 calls)
|
||||
g_psi : 0.02s CPU 0.02s WALL ( 16 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 20 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 24 calls, 0.001 s avg)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 22 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.03s CPU ( 30 calls, 0.001 s avg)
|
||||
cft3 : 0.39s CPU ( 68 calls, 0.006 s avg)
|
||||
cft3s : 0.69s CPU ( 218 calls, 0.003 s avg)
|
||||
davcio : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
calbec : 0.02s CPU 0.02s WALL ( 27 calls)
|
||||
fft : 0.44s CPU 0.45s WALL ( 57 calls)
|
||||
fftw : 0.88s CPU 0.88s WALL ( 193 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 1.69s CPU ( 6 calls, 0.281 s avg)
|
||||
PAW_ddot : 0.06s CPU ( 22 calls, 0.003 s avg)
|
||||
PAW_symme : 0.01s CPU ( 7 calls, 0.001 s avg)
|
||||
PAW_pot : 1.31s CPU 1.31s WALL ( 5 calls)
|
||||
PAW_ddot : 0.03s CPU 0.03s WALL ( 12 calls)
|
||||
PAW_symme : 0.01s CPU 0.01s WALL ( 10 calls)
|
||||
|
||||
PWSCF : 6.07s CPU 6.21s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:44:20 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:36:43
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:44:20
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -13,7 +17,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 25.0000 a.u.
|
||||
unit-cell volume = 3906.2500 (a.u.)^3
|
||||
|
|
@ -27,6 +30,7 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
EXX-fraction = 0.00
|
||||
nstep = 50
|
||||
|
||||
|
||||
|
|
@ -34,9 +38,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -45,6 +49,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pbe-paw_kj.UPF
|
||||
MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 6.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -57,6 +62,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for H read from file H.pbe-paw_kj.UPF
|
||||
MD5 check sum: b6732a8c2b51919c45a22ac3ed50cb01
|
||||
Pseudo is Projector augmented-wave, Zval = 1.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: PSQ
|
||||
|
|
@ -85,7 +91,7 @@
|
|||
2 H tau( 2) = ( 0.0446536 0.0583088 0.0000000 )
|
||||
3 O tau( 3) = ( -0.0005072 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 2 gaussian broad. (Ry)= 0.0050 ngauss = 0
|
||||
number of k points= 2 gaussian smearing, width (Ry)= 0.0050
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
|
||||
|
|
@ -113,9 +119,9 @@
|
|||
negative rho (up, down): 0.736E-02 0.681E-02
|
||||
Starting wfc are 6 atomic + 2 random wfc
|
||||
|
||||
total cpu time spent up to now is 1.84 secs
|
||||
total cpu time spent up to now is 1.92 secs
|
||||
|
||||
per-process dynamical memory: 45.4 Mb
|
||||
per-process dynamical memory: 46.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -125,41 +131,41 @@
|
|||
|
||||
negative rho (up, down): 0.120E-01 0.116E-01
|
||||
|
||||
total cpu time spent up to now is 2.98 secs
|
||||
total cpu time spent up to now is 3.20 secs
|
||||
|
||||
total energy = -43.79502711 Ry
|
||||
total energy = -43.79504584 Ry
|
||||
Harris-Foulkes estimate = -44.11285405 Ry
|
||||
estimated scf accuracy < 0.46528569 Ry
|
||||
estimated scf accuracy < 0.44844063 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.12 Bohr mag/cell
|
||||
|
||||
iteration # 2 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.82E-03, avg # of iterations = 2.0
|
||||
ethr = 5.61E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.114E-01 0.112E-01
|
||||
|
||||
total cpu time spent up to now is 4.02 secs
|
||||
total cpu time spent up to now is 4.33 secs
|
||||
|
||||
total energy = -43.87287148 Ry
|
||||
Harris-Foulkes estimate = -44.10471192 Ry
|
||||
estimated scf accuracy < 0.50959886 Ry
|
||||
total energy = -43.87261575 Ry
|
||||
Harris-Foulkes estimate = -44.10466917 Ry
|
||||
estimated scf accuracy < 0.48828674 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.08 Bohr mag/cell
|
||||
|
||||
iteration # 3 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.82E-03, avg # of iterations = 2.0
|
||||
ethr = 5.61E-03, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.135E-01 0.134E-01
|
||||
|
||||
total cpu time spent up to now is 5.04 secs
|
||||
total cpu time spent up to now is 5.43 secs
|
||||
|
||||
total energy = -43.97644151 Ry
|
||||
Harris-Foulkes estimate = -43.97930833 Ry
|
||||
estimated scf accuracy < 0.00742519 Ry
|
||||
total energy = -43.97643727 Ry
|
||||
Harris-Foulkes estimate = -43.97935003 Ry
|
||||
estimated scf accuracy < 0.00742767 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.06 Bohr mag/cell
|
||||
|
|
@ -170,56 +176,52 @@
|
|||
|
||||
negative rho (up, down): 0.131E-01 0.131E-01
|
||||
|
||||
total cpu time spent up to now is 6.25 secs
|
||||
total cpu time spent up to now is 6.76 secs
|
||||
|
||||
total energy = -43.97825145 Ry
|
||||
Harris-Foulkes estimate = -43.97852158 Ry
|
||||
estimated scf accuracy < 0.00073218 Ry
|
||||
total energy = -43.97825693 Ry
|
||||
Harris-Foulkes estimate = -43.97850592 Ry
|
||||
estimated scf accuracy < 0.00067675 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.01 Bohr mag/cell
|
||||
|
||||
iteration # 5 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 9.15E-06, avg # of iterations = 6.5
|
||||
ethr = 8.46E-06, avg # of iterations = 6.5
|
||||
|
||||
negative rho (up, down): 0.130E-01 0.130E-01
|
||||
|
||||
total cpu time spent up to now is 7.38 secs
|
||||
total cpu time spent up to now is 8.01 secs
|
||||
|
||||
total energy = -43.97828028 Ry
|
||||
Harris-Foulkes estimate = -43.97829719 Ry
|
||||
estimated scf accuracy < 0.00008053 Ry
|
||||
total energy = -43.97828044 Ry
|
||||
Harris-Foulkes estimate = -43.97829715 Ry
|
||||
estimated scf accuracy < 0.00007974 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.01 Bohr mag/cell
|
||||
|
||||
iteration # 6 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.01E-06, avg # of iterations = 6.5
|
||||
ethr = 9.97E-07, avg # of iterations = 6.0
|
||||
|
||||
negative rho (up, down): 0.130E-01 0.130E-01
|
||||
|
||||
total cpu time spent up to now is 8.54 secs
|
||||
total cpu time spent up to now is 9.26 secs
|
||||
|
||||
total energy = -43.97829512 Ry
|
||||
Harris-Foulkes estimate = -43.97829238 Ry
|
||||
estimated scf accuracy < 0.00000179 Ry
|
||||
total energy = -43.97829534 Ry
|
||||
Harris-Foulkes estimate = -43.97829292 Ry
|
||||
estimated scf accuracy < 0.00000164 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
absolute magnetization = 0.00 Bohr mag/cell
|
||||
|
||||
iteration # 7 ecut= 25.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.23E-08, avg # of iterations = 2.0
|
||||
ethr = 2.05E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.130E-01 0.130E-01
|
||||
27 -2.000000 2.000000 -2.000000 0.757153E-03 0.527823E-04
|
||||
28 2.000000 2.000000 2.000000 0.757153E-03 -0.527823E-04
|
||||
29 -2.000000 -2.000000 2.000000 0.757153E-03 0.527823E-04
|
||||
30 -2.000000 2.000000 2.000000 0.757153E-03 0.527823E-04
|
||||
|
||||
total cpu time spent up to now is 9.49 secs
|
||||
total cpu time spent up to now is 10.29 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -228,30 +230,30 @@
|
|||
|
||||
k = 0.0000 0.0000 0.0000 ( 4146 PWs) bands (ev):
|
||||
|
||||
-25.0570 -12.8503 -9.0718 -7.0264 -1.3050 0.6343 0.9063 1.4938
|
||||
-25.0563 -12.8493 -9.0709 -7.0271 -1.3048 0.6345 0.9065 1.4938
|
||||
|
||||
------ SPIN DOWN ----------
|
||||
|
||||
|
||||
k = 0.0000 0.0000 0.0000 ( 4146 PWs) bands (ev):
|
||||
|
||||
-25.0564 -12.8503 -9.0715 -7.0264 -1.3049 0.6342 0.9062 1.4945
|
||||
-25.0555 -12.8493 -9.0706 -7.0270 -1.3048 0.6343 0.9064 1.4945
|
||||
|
||||
the Fermi energy is -5.0754 ev
|
||||
the Fermi energy is -5.0752 ev
|
||||
|
||||
! total energy = -43.97829666 Ry
|
||||
Harris-Foulkes estimate = -43.97829715 Ry
|
||||
estimated scf accuracy < 0.00000098 Ry
|
||||
Harris-Foulkes estimate = -43.97829707 Ry
|
||||
estimated scf accuracy < 0.00000087 Ry
|
||||
|
||||
total all-electron energy = -152.739043 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -58.59511828 Ry
|
||||
hartree contribution = 30.92255192 Ry
|
||||
xc contribution = -8.39917787 Ry
|
||||
one-electron contribution = -58.59528526 Ry
|
||||
hartree contribution = 30.92277231 Ry
|
||||
xc contribution = -8.39922884 Ry
|
||||
ewald contribution = 2.01807976 Ry
|
||||
one-center paw contrib. = -9.92463218 Ry
|
||||
one-center paw contrib. = -9.92463462 Ry
|
||||
smearing contrib. (-TS) = 0.00000000 Ry
|
||||
|
||||
total magnetization = 0.00 Bohr mag/cell
|
||||
|
|
@ -263,11 +265,11 @@
|
|||
|
||||
|
||||
negative rho (up, down): 0.130E-01 0.130E-01
|
||||
atom 1 type 2 force = 0.00003151 0.00016852 0.00000000
|
||||
atom 2 type 2 force = 0.00003151 -0.00016852 0.00000000
|
||||
atom 3 type 1 force = -0.00006303 0.00000000 0.00000000
|
||||
atom 1 type 2 force = 0.00003759 0.00016087 0.00000000
|
||||
atom 2 type 2 force = 0.00003759 -0.00016087 0.00000000
|
||||
atom 3 type 1 force = -0.00007518 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.000251 Total SCF correction = 0.001228
|
||||
Total force = 0.000245 Total SCF correction = 0.001193
|
||||
SCF correction compared to forces is too large, reduce conv_thr
|
||||
|
||||
BFGS Geometry Optimization
|
||||
|
|
@ -277,55 +279,64 @@
|
|||
|
||||
End of BFGS Geometry Optimization
|
||||
|
||||
Final energy = -43.9782966550 Ry
|
||||
Final energy = -43.9782966594 Ry
|
||||
Begin final coordinates
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
H 1.116339788 -1.457719099 0.000000000
|
||||
H 1.116339788 1.457719099 0.000000000
|
||||
O -0.012679577 0.000000000 0.000000000
|
||||
End final coordinates
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 10.13s CPU time, 10.39s wall time
|
||||
|
||||
init_run : 1.53s CPU
|
||||
electrons : 7.65s CPU
|
||||
forces : 0.53s CPU
|
||||
init_run : 1.56s CPU 1.59s WALL ( 1 calls)
|
||||
electrons : 8.19s CPU 8.36s WALL ( 1 calls)
|
||||
forces : 0.56s CPU 0.57s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.08s CPU
|
||||
potinit : 0.60s CPU
|
||||
wfcinit : 0.10s CPU 0.10s WALL ( 1 calls)
|
||||
potinit : 0.61s CPU 0.63s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.90s CPU ( 7 calls, 0.271 s avg)
|
||||
sum_band : 1.02s CPU ( 7 calls, 0.146 s avg)
|
||||
v_of_rho : 3.01s CPU ( 8 calls, 0.376 s avg)
|
||||
newd : 0.37s CPU ( 8 calls, 0.046 s avg)
|
||||
mix_rho : 0.28s CPU ( 7 calls, 0.041 s avg)
|
||||
c_bands : 2.39s CPU 2.41s WALL ( 7 calls)
|
||||
sum_band : 1.07s CPU 1.08s WALL ( 7 calls)
|
||||
v_of_rho : 3.21s CPU 3.32s WALL ( 8 calls)
|
||||
newd : 0.39s CPU 0.39s WALL ( 8 calls)
|
||||
mix_rho : 0.31s CPU 0.32s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.06s CPU ( 32 calls, 0.002 s avg)
|
||||
regterg : 1.85s CPU ( 14 calls, 0.132 s avg)
|
||||
init_us_2 : 0.06s CPU 0.06s WALL ( 32 calls)
|
||||
regterg : 2.34s CPU 2.36s WALL ( 14 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.65s CPU ( 79 calls, 0.021 s avg)
|
||||
s_psi : 0.01s CPU ( 79 calls, 0.000 s avg)
|
||||
g_psi : 0.04s CPU ( 63 calls, 0.001 s avg)
|
||||
rdiaghg : 0.01s CPU ( 77 calls, 0.000 s avg)
|
||||
h_psi : 2.18s CPU 2.20s WALL ( 78 calls)
|
||||
s_psi : 0.02s CPU 0.01s WALL ( 78 calls)
|
||||
g_psi : 0.04s CPU 0.04s WALL ( 62 calls)
|
||||
rdiaghg : 0.02s CPU 0.02s WALL ( 76 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 79 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 78 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.05s CPU ( 101 calls, 0.000 s avg)
|
||||
cft3 : 1.15s CPU ( 201 calls, 0.006 s avg)
|
||||
cft3s : 1.42s CPU ( 454 calls, 0.003 s avg)
|
||||
davcio : 0.00s CPU ( 46 calls, 0.000 s avg)
|
||||
calbec : 0.05s CPU 0.05s WALL ( 100 calls)
|
||||
fft : 1.67s CPU 1.67s WALL ( 215 calls)
|
||||
fftw : 2.04s CPU 2.04s WALL ( 452 calls)
|
||||
davcio : 0.00s CPU 0.02s WALL ( 46 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 1.36s CPU ( 8 calls, 0.170 s avg)
|
||||
PAW_ddot : 0.08s CPU ( 57 calls, 0.001 s avg)
|
||||
PAW_symme : 0.00s CPU ( 8 calls, 0.000 s avg)
|
||||
PAW_pot : 1.10s CPU 1.10s WALL ( 8 calls)
|
||||
PAW_ddot : 0.08s CPU 0.08s WALL ( 57 calls)
|
||||
PAW_symme : 0.00s CPU 0.00s WALL ( 15 calls)
|
||||
|
||||
PWSCF : 10.72s CPU 10.98s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:44:31 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:36:54
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:44:31
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -25,6 +29,7 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PW PBX PBC (1434)
|
||||
EXX-fraction = 0.00
|
||||
nstep = 50
|
||||
|
||||
|
||||
|
|
@ -32,9 +37,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 0.000000 2.893336 2.893336 )
|
||||
a(2) = ( 2.893336 0.000000 2.893336 )
|
||||
a(3) = ( 2.893336 2.893336 0.000000 )
|
||||
a(1) = ( 0.000000 2.893336 2.893336 )
|
||||
a(2) = ( 2.893336 0.000000 2.893336 )
|
||||
a(3) = ( 2.893336 2.893336 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -0.172811 0.172811 0.172811 )
|
||||
|
|
@ -43,6 +48,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Ge read from file Ge.pbe-paw_kj.UPF
|
||||
MD5 check sum: 1b4ce88ea9c19894198ac08649d0ed76
|
||||
Pseudo is Projector augmented-wave + core cor, Zval = 4.0
|
||||
Generated using "atomic" code by A. Dal Corso (espresso distribution)
|
||||
Shape of augmentation charge: BESSEL
|
||||
|
|
@ -66,7 +72,7 @@
|
|||
1 Ge tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Ge tau( 2) = ( 1.4466680 1.4466680 1.4466680 )
|
||||
|
||||
number of k points= 10 gaussian broad. (Ry)= 0.0100 ngauss = 1
|
||||
number of k points= 10 Methfessel-Paxton smearing, width (Ry)= 0.0100
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0216014 0.0216014 0.0216014), wk = 0.0625000
|
||||
k( 2) = ( 0.0648041 0.0648041 -0.0216014), wk = 0.1875000
|
||||
|
|
@ -103,9 +109,9 @@
|
|||
negative rho (up, down): 0.212E-01 0.000E+00
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.91 secs
|
||||
total cpu time spent up to now is 0.93 secs
|
||||
|
||||
per-process dynamical memory: 6.5 Mb
|
||||
per-process dynamical memory: 8.5 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -117,105 +123,105 @@
|
|||
Diagonalizing with lowered threshold
|
||||
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.78E-04, avg # of iterations = 1.8
|
||||
ethr = 3.85E-04, avg # of iterations = 1.6
|
||||
|
||||
negative rho (up, down): 0.397E-01 0.000E+00
|
||||
negative rho (up, down): 0.396E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.36 secs
|
||||
total cpu time spent up to now is 1.43 secs
|
||||
|
||||
total energy = -328.23131603 Ry
|
||||
Harris-Foulkes estimate = -328.23744553 Ry
|
||||
estimated scf accuracy < 0.02941568 Ry
|
||||
total energy = -328.23131664 Ry
|
||||
Harris-Foulkes estimate = -328.23744253 Ry
|
||||
estimated scf accuracy < 0.02985962 Ry
|
||||
|
||||
iteration # 2 ecut= 20.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.68E-04, avg # of iterations = 1.0
|
||||
ethr = 3.73E-04, avg # of iterations = 1.0
|
||||
|
||||
negative rho (up, down): 0.463E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.66 secs
|
||||
total cpu time spent up to now is 1.73 secs
|
||||
|
||||
total energy = -328.23182834 Ry
|
||||
Harris-Foulkes estimate = -328.23201914 Ry
|
||||
estimated scf accuracy < 0.00172027 Ry
|
||||
total energy = -328.23182904 Ry
|
||||
Harris-Foulkes estimate = -328.23202027 Ry
|
||||
estimated scf accuracy < 0.00176660 Ry
|
||||
|
||||
iteration # 3 ecut= 20.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.15E-05, avg # of iterations = 2.4
|
||||
ethr = 2.21E-05, avg # of iterations = 2.2
|
||||
|
||||
negative rho (up, down): 0.458E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.98 secs
|
||||
total cpu time spent up to now is 2.06 secs
|
||||
|
||||
total energy = -328.23190124 Ry
|
||||
Harris-Foulkes estimate = -328.23189792 Ry
|
||||
estimated scf accuracy < 0.00001237 Ry
|
||||
total energy = -328.23190147 Ry
|
||||
Harris-Foulkes estimate = -328.23189824 Ry
|
||||
estimated scf accuracy < 0.00001199 Ry
|
||||
|
||||
iteration # 4 ecut= 20.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.55E-07, avg # of iterations = 3.0
|
||||
ethr = 1.50E-07, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.452E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.31 secs
|
||||
total cpu time spent up to now is 2.41 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
k = 0.0216 0.0216 0.0216 ( 513 PWs) bands (ev):
|
||||
|
||||
-6.8764 2.7540 4.9213 4.9213 6.0124 8.2131 8.2131 8.5858
|
||||
-6.8764 2.7540 4.9213 4.9213 6.0124 8.2131 8.2131 8.5857
|
||||
|
||||
k = 0.0648 0.0648-0.0216 ( 501 PWs) bands (ev):
|
||||
|
||||
-5.9806 -0.2094 2.8443 4.3683 6.6693 8.9757 9.1525 10.7855
|
||||
-5.9807 -0.2094 2.8442 4.3683 6.6693 8.9756 9.1525 10.7855
|
||||
|
||||
k =-0.0648-0.0648 0.1080 ( 492 PWs) bands (ev):
|
||||
|
||||
-5.0474 -2.0033 2.7174 3.6022 6.4776 8.7824 9.6776 12.3241
|
||||
-5.0474 -2.0034 2.7173 3.6021 6.4775 8.7823 9.6776 12.3240
|
||||
|
||||
k =-0.0216-0.0216 0.0648 ( 498 PWs) bands (ev):
|
||||
|
||||
-6.4116 1.0176 3.8035 3.9039 7.0576 7.6963 9.7150 10.0130
|
||||
-6.4116 1.0176 3.8034 3.9039 7.0575 7.6962 9.7150 10.0129
|
||||
|
||||
k = 0.1080 0.0216 0.0216 ( 490 PWs) bands (ev):
|
||||
|
||||
-5.5031 -0.7999 2.5790 3.0186 6.5570 7.8587 10.8642 11.5348
|
||||
-5.5031 -0.7999 2.5790 3.0186 6.5569 7.8587 10.8641 11.5348
|
||||
|
||||
k =-0.0216-0.1080 0.1512 ( 494 PWs) bands (ev):
|
||||
|
||||
-4.1073 -2.6353 1.3966 2.3768 7.5093 9.3289 10.2822 12.0930
|
||||
-4.1073 -2.6354 1.3965 2.3767 7.5092 9.3289 10.2821 12.0929
|
||||
|
||||
k = 0.0216-0.0648 0.1080 ( 494 PWs) bands (ev):
|
||||
|
||||
-5.1638 -1.4675 1.9258 3.2882 7.5387 8.6174 10.1160 11.2502
|
||||
-5.1639 -1.4675 1.9257 3.2881 7.5387 8.6174 10.1159 11.2502
|
||||
|
||||
k =-0.1512 0.0216 0.0216 ( 486 PWs) bands (ev):
|
||||
|
||||
-4.2036 -2.5748 1.9317 2.5448 6.2053 7.2026 12.8216 13.2749
|
||||
-4.2036 -2.5748 1.9316 2.5448 6.2053 7.2025 12.8216 13.2749
|
||||
|
||||
k = 0.0648 0.0648 0.0648 ( 492 PWs) bands (ev):
|
||||
|
||||
-5.6246 -1.2495 4.0525 4.0525 5.3609 9.0088 9.0088 12.4684
|
||||
-5.6246 -1.2495 4.0525 4.0525 5.3609 9.0088 9.0088 12.4683
|
||||
|
||||
k =-0.0648-0.0648 0.1944 ( 495 PWs) bands (ev):
|
||||
|
||||
-4.6006 -2.1915 1.3708 3.3001 6.8247 10.0928 10.8038 11.8077
|
||||
-4.6007 -2.1916 1.3708 3.3001 6.8246 10.0927 10.8037 11.8077
|
||||
|
||||
the Fermi energy is 5.0365 ev
|
||||
the Fermi energy is 5.0364 ev
|
||||
|
||||
! total energy = -328.23190975 Ry
|
||||
Harris-Foulkes estimate = -328.23190994 Ry
|
||||
estimated scf accuracy < 0.00000013 Ry
|
||||
Harris-Foulkes estimate = -328.23190991 Ry
|
||||
estimated scf accuracy < 0.00000043 Ry
|
||||
|
||||
total all-electron energy = -8395.996669 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 4.98590446 Ry
|
||||
hartree contribution = 1.21042733 Ry
|
||||
xc contribution = -32.27011269 Ry
|
||||
one-electron contribution = 4.98589996 Ry
|
||||
hartree contribution = 1.21042215 Ry
|
||||
xc contribution = -32.27010397 Ry
|
||||
ewald contribution = -15.76351191 Ry
|
||||
one-center paw contrib. = -286.39465729 Ry
|
||||
one-center paw contrib. = -286.39465632 Ry
|
||||
smearing contrib. (-TS) = 0.00004035 Ry
|
||||
|
||||
convergence has been achieved in 4 iterations
|
||||
|
|
@ -234,10 +240,10 @@
|
|||
|
||||
|
||||
negative rho (up, down): 0.452E-01 0.000E+00
|
||||
total stress (Ry/bohr**3) (kbar) P= -0.74
|
||||
-0.00000506 0.00000000 0.00000000 -0.74 0.00 0.00
|
||||
0.00000000 -0.00000506 0.00000000 0.00 -0.74 0.00
|
||||
0.00000000 0.00000000 -0.00000506 0.00 0.00 -0.74
|
||||
total stress (Ry/bohr**3) (kbar) P= -0.75
|
||||
-0.00000511 0.00000000 0.00000000 -0.75 0.00 0.00
|
||||
0.00000000 -0.00000511 0.00000000 0.00 -0.75 0.00
|
||||
0.00000000 0.00000000 -0.00000511 0.00 0.00 -0.75
|
||||
|
||||
|
||||
BFGS Geometry Optimization
|
||||
|
|
@ -247,10 +253,11 @@
|
|||
|
||||
End of BFGS Geometry Optimization
|
||||
|
||||
Final enthalpy = -328.2319097500 Ry
|
||||
Final enthalpy = -328.2319097507 Ry
|
||||
Begin final coordinates
|
||||
new unit-cell volume = 326.90615 a.u.^3 ( 48.44249 Ang^3 )
|
||||
|
||||
CELL_PARAMETERS (alat)
|
||||
CELL_PARAMETERS (alat= 1.88972599)
|
||||
0.000000000 2.893335939 2.893335939
|
||||
2.893335939 0.000000000 2.893335939
|
||||
2.893335939 2.893335939 0.000000000
|
||||
|
|
@ -258,50 +265,58 @@ CELL_PARAMETERS (alat)
|
|||
ATOMIC_POSITIONS (crystal)
|
||||
Ge 0.000000000 0.000000000 0.000000000
|
||||
Ge 0.250000000 0.250000000 0.250000000
|
||||
End final coordinates
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 3.04s CPU time, 3.12s wall time
|
||||
|
||||
init_run : 0.66s CPU
|
||||
electrons : 1.40s CPU
|
||||
forces : 0.22s CPU
|
||||
stress : 0.42s CPU
|
||||
init_run : 0.65s CPU 0.67s WALL ( 1 calls)
|
||||
electrons : 1.45s CPU 1.48s WALL ( 1 calls)
|
||||
forces : 0.22s CPU 0.23s WALL ( 1 calls)
|
||||
stress : 0.42s CPU 0.43s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.04s CPU
|
||||
potinit : 0.23s CPU
|
||||
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
||||
potinit : 0.21s CPU 0.22s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.54s CPU ( 5 calls, 0.109 s avg)
|
||||
sum_band : 0.13s CPU ( 5 calls, 0.027 s avg)
|
||||
v_of_rho : 0.05s CPU ( 5 calls, 0.011 s avg)
|
||||
newd : 0.02s CPU ( 5 calls, 0.005 s avg)
|
||||
mix_rho : 0.03s CPU ( 5 calls, 0.005 s avg)
|
||||
c_bands : 0.64s CPU 0.65s WALL ( 5 calls)
|
||||
sum_band : 0.16s CPU 0.16s WALL ( 5 calls)
|
||||
v_of_rho : 0.06s CPU 0.06s WALL ( 5 calls)
|
||||
newd : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.02s CPU ( 130 calls, 0.000 s avg)
|
||||
cegterg : 0.52s CPU ( 50 calls, 0.010 s avg)
|
||||
init_us_2 : 0.02s CPU 0.02s WALL ( 130 calls)
|
||||
cegterg : 0.61s CPU 0.62s WALL ( 50 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.47s CPU ( 172 calls, 0.003 s avg)
|
||||
s_psi : 0.01s CPU ( 172 calls, 0.000 s avg)
|
||||
g_psi : 0.01s CPU ( 112 calls, 0.000 s avg)
|
||||
cdiaghg : 0.02s CPU ( 152 calls, 0.000 s avg)
|
||||
h_psi : 0.57s CPU 0.58s WALL ( 168 calls)
|
||||
s_psi : 0.01s CPU 0.01s WALL ( 168 calls)
|
||||
g_psi : 0.01s CPU 0.01s WALL ( 108 calls)
|
||||
cdiaghg : 0.03s CPU 0.02s WALL ( 148 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 172 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 168 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.02s CPU ( 242 calls, 0.000 s avg)
|
||||
cft3 : 0.03s CPU ( 87 calls, 0.000 s avg)
|
||||
cft3s : 0.48s CPU ( 2482 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 180 calls, 0.000 s avg)
|
||||
calbec : 0.02s CPU 0.02s WALL ( 238 calls)
|
||||
fft : 0.04s CPU 0.04s WALL ( 92 calls)
|
||||
fftw : 0.61s CPU 0.60s WALL ( 2472 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 180 calls)
|
||||
|
||||
|
||||
PAW routines
|
||||
PAW_pot : 0.79s CPU ( 5 calls, 0.158 s avg)
|
||||
PAW_ddot : 0.02s CPU ( 12 calls, 0.002 s avg)
|
||||
PAW_symme : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
PAW_pot : 0.69s CPU 0.72s WALL ( 5 calls)
|
||||
PAW_ddot : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
PAW_symme : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
PWSCF : 3.09s CPU 3.20s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:44:35 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:37:31
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:44:49
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -28,6 +32,7 @@
|
|||
mixing beta = 0.5000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
nstep = 50
|
||||
|
||||
|
||||
|
|
@ -35,9 +40,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -46,6 +51,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
|
||||
MD5 check sum: d6da5a82553ad3154c403480a52a616c
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
|
|
@ -57,6 +63,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for C read from file C.pz-rrkjus.UPF
|
||||
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
|
||||
Pseudo is Ultrasoft, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1425 points, 4 beta functions with:
|
||||
|
|
@ -71,7 +78,7 @@
|
|||
O 6.00 15.99940 O ( 1.00)
|
||||
C 4.00 12.01070 C ( 1.00)
|
||||
|
||||
No symmetry!
|
||||
No symmetry found
|
||||
|
||||
Cartesian axes
|
||||
|
||||
|
|
@ -79,7 +86,7 @@
|
|||
1 O tau( 1) = ( 0.0000000 0.0000000 -0.1100000 )
|
||||
2 C tau( 2) = ( 0.0000000 0.0000000 0.1100000 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -99,9 +106,9 @@
|
|||
Arrays for rho mixing 26.37 Mb ( 216000, 8)
|
||||
|
||||
Adding external electric field
|
||||
E field amplitude [a.u.]: 1.0000E-03
|
||||
E field amplitude [Ha a.u.]: 1.0000E-03
|
||||
Potential amp. 0.0180 Ry
|
||||
Total length 9.0000 bhor
|
||||
Total length 9.0000 bohr
|
||||
|
||||
|
||||
Initial potential from superposition of free atoms
|
||||
|
|
@ -109,9 +116,9 @@
|
|||
starting charge 9.99996, renormalised to 10.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 1.32 secs
|
||||
total cpu time spent up to now is 1.38 secs
|
||||
|
||||
per-process dynamical memory: 42.5 Mb
|
||||
per-process dynamical memory: 45.1 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -119,7 +126,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 1.76 secs
|
||||
total cpu time spent up to now is 1.88 secs
|
||||
|
||||
total energy = -43.05606076 Ry
|
||||
Harris-Foulkes estimate = -43.17157876 Ry
|
||||
|
|
@ -131,7 +138,7 @@
|
|||
|
||||
negative rho (up, down): 0.232E-03 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.20 secs
|
||||
total cpu time spent up to now is 2.36 secs
|
||||
|
||||
total energy = -43.08811862 Ry
|
||||
Harris-Foulkes estimate = -43.16481393 Ry
|
||||
|
|
@ -143,7 +150,7 @@
|
|||
|
||||
negative rho (up, down): 0.625E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.64 secs
|
||||
total cpu time spent up to now is 2.85 secs
|
||||
|
||||
total energy = -43.12198001 Ry
|
||||
Harris-Foulkes estimate = -43.12414812 Ry
|
||||
|
|
@ -153,7 +160,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.18E-05, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 3.09 secs
|
||||
total cpu time spent up to now is 3.33 secs
|
||||
|
||||
total energy = -43.12265551 Ry
|
||||
Harris-Foulkes estimate = -43.12323611 Ry
|
||||
|
|
@ -163,7 +170,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.24E-05, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 3.53 secs
|
||||
total cpu time spent up to now is 3.81 secs
|
||||
|
||||
total energy = -43.12294794 Ry
|
||||
Harris-Foulkes estimate = -43.12309338 Ry
|
||||
|
|
@ -173,7 +180,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.70E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 3.97 secs
|
||||
total cpu time spent up to now is 4.29 secs
|
||||
|
||||
total energy = -43.12300618 Ry
|
||||
Harris-Foulkes estimate = -43.12300891 Ry
|
||||
|
|
@ -183,7 +190,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.05E-08, avg # of iterations = 5.0
|
||||
|
||||
total cpu time spent up to now is 4.44 secs
|
||||
total cpu time spent up to now is 4.80 secs
|
||||
|
||||
total energy = -43.12301794 Ry
|
||||
Harris-Foulkes estimate = -43.12302131 Ry
|
||||
|
|
@ -193,7 +200,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.05E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 4.89 secs
|
||||
total cpu time spent up to now is 5.29 secs
|
||||
|
||||
total energy = -43.12301645 Ry
|
||||
Harris-Foulkes estimate = -43.12301830 Ry
|
||||
|
|
@ -203,7 +210,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.05E-08, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 5.33 secs
|
||||
total cpu time spent up to now is 5.78 secs
|
||||
|
||||
total energy = -43.12301768 Ry
|
||||
Harris-Foulkes estimate = -43.12301771 Ry
|
||||
|
|
@ -213,7 +220,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 9.70E-10, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 5.78 secs
|
||||
total cpu time spent up to now is 6.27 secs
|
||||
|
||||
total energy = -43.12301772 Ry
|
||||
Harris-Foulkes estimate = -43.12301772 Ry
|
||||
|
|
@ -223,7 +230,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.41E-10, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 6.21 secs
|
||||
total cpu time spent up to now is 6.76 secs
|
||||
|
||||
total energy = -43.12301771 Ry
|
||||
Harris-Foulkes estimate = -43.12301772 Ry
|
||||
|
|
@ -232,16 +239,8 @@
|
|||
iteration # 12 ecut= 25.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.63E-10, avg # of iterations = 2.0
|
||||
172 -2.000000 -2.000000 -2.000000 0.416216E-03 -0.131432E-02
|
||||
173 -2.000000 -2.000000 2.000000 0.416216E-03 0.131432E-02
|
||||
174 -2.000000 2.000000 -2.000000 0.416216E-03 -0.131432E-02
|
||||
175 -2.000000 2.000000 2.000000 0.416216E-03 0.131432E-02
|
||||
176 2.000000 -2.000000 -2.000000 0.416216E-03 -0.131432E-02
|
||||
177 2.000000 -2.000000 2.000000 0.416216E-03 0.131432E-02
|
||||
178 2.000000 2.000000 -2.000000 0.416216E-03 -0.131432E-02
|
||||
179 2.000000 2.000000 2.000000 0.416216E-03 0.131432E-02
|
||||
|
||||
total cpu time spent up to now is 6.62 secs
|
||||
total cpu time spent up to now is 7.19 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -275,7 +274,7 @@
|
|||
number of scf cycles = 1
|
||||
number of bfgs steps = 0
|
||||
|
||||
energy new = -43.1230177145 Ry
|
||||
energy new = -43.1230177146 Ry
|
||||
|
||||
new trust radius = 0.5000000000 bohr
|
||||
new conv_thr = 0.0000000100 Ry
|
||||
|
|
@ -291,14 +290,14 @@ C 0.000000000 0.000000000 0.746446609
|
|||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
Adding external electric field
|
||||
E field amplitude [a.u.]: 1.0000E-03
|
||||
E field amplitude [Ha a.u.]: 1.0000E-03
|
||||
Potential amp. 0.0180 Ry
|
||||
Total length 9.0000 bhor
|
||||
Total length 9.0000 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 7.38 secs
|
||||
total cpu time spent up to now is 8.01 secs
|
||||
|
||||
per-process dynamical memory: 35.1 Mb
|
||||
per-process dynamical memory: 40.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -306,7 +305,7 @@ C 0.000000000 0.000000000 0.746446609
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 7.0
|
||||
|
||||
total cpu time spent up to now is 7.87 secs
|
||||
total cpu time spent up to now is 8.55 secs
|
||||
|
||||
total energy = -41.86324938 Ry
|
||||
Harris-Foulkes estimate = -42.11917542 Ry
|
||||
|
|
@ -318,7 +317,7 @@ C 0.000000000 0.000000000 0.746446609
|
|||
|
||||
negative rho (up, down): 0.161E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.32 secs
|
||||
total cpu time spent up to now is 9.03 secs
|
||||
|
||||
total energy = -41.91501839 Ry
|
||||
Harris-Foulkes estimate = -41.92362340 Ry
|
||||
|
|
@ -330,7 +329,7 @@ C 0.000000000 0.000000000 0.746446609
|
|||
|
||||
negative rho (up, down): 0.363E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 8.76 secs
|
||||
total cpu time spent up to now is 9.52 secs
|
||||
|
||||
total energy = -41.91769168 Ry
|
||||
Harris-Foulkes estimate = -41.91817117 Ry
|
||||
|
|
@ -342,7 +341,7 @@ C 0.000000000 0.000000000 0.746446609
|
|||
|
||||
negative rho (up, down): 0.136E-06 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 9.20 secs
|
||||
total cpu time spent up to now is 10.00 secs
|
||||
|
||||
total energy = -41.91778036 Ry
|
||||
Harris-Foulkes estimate = -41.91779920 Ry
|
||||
|
|
@ -352,7 +351,7 @@ C 0.000000000 0.000000000 0.746446609
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.32E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 9.64 secs
|
||||
total cpu time spent up to now is 10.49 secs
|
||||
|
||||
total energy = -41.91779273 Ry
|
||||
Harris-Foulkes estimate = -41.91779134 Ry
|
||||
|
|
@ -362,7 +361,7 @@ C 0.000000000 0.000000000 0.746446609
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.70E-08, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 10.09 secs
|
||||
total cpu time spent up to now is 10.98 secs
|
||||
|
||||
total energy = -41.91779413 Ry
|
||||
Harris-Foulkes estimate = -41.91779400 Ry
|
||||
|
|
@ -372,7 +371,7 @@ C 0.000000000 0.000000000 0.746446609
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.72E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 10.53 secs
|
||||
total cpu time spent up to now is 11.47 secs
|
||||
|
||||
total energy = -41.91779441 Ry
|
||||
Harris-Foulkes estimate = -41.91779428 Ry
|
||||
|
|
@ -381,16 +380,8 @@ C 0.000000000 0.000000000 0.746446609
|
|||
iteration # 8 ecut= 25.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 3.07E-10, avg # of iterations = 3.0
|
||||
172 -2.000000 -2.000000 -2.000000 0.165542E-02 -0.111136E-02
|
||||
173 -2.000000 -2.000000 2.000000 0.165542E-02 0.111136E-02
|
||||
174 -2.000000 2.000000 -2.000000 0.165542E-02 -0.111136E-02
|
||||
175 -2.000000 2.000000 2.000000 0.165542E-02 0.111136E-02
|
||||
176 2.000000 -2.000000 -2.000000 0.165542E-02 -0.111136E-02
|
||||
177 2.000000 -2.000000 2.000000 0.165542E-02 0.111136E-02
|
||||
178 2.000000 2.000000 -2.000000 0.165542E-02 -0.111136E-02
|
||||
179 2.000000 2.000000 2.000000 0.165542E-02 0.111136E-02
|
||||
|
||||
total cpu time spent up to now is 10.95 secs
|
||||
total cpu time spent up to now is 11.92 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -422,12 +413,12 @@ C 0.000000000 0.000000000 0.746446609
|
|||
number of scf cycles = 2
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -43.1230177145 Ry
|
||||
energy old = -43.1230177146 Ry
|
||||
energy new = -41.9177944678 Ry
|
||||
|
||||
CASE: energy _new > energy _old
|
||||
|
||||
new trust radius = 0.0302978687 bohr
|
||||
new trust radius = 0.0302978686 bohr
|
||||
new conv_thr = 0.0000000100 Ry
|
||||
|
||||
|
||||
|
|
@ -441,14 +432,14 @@ C 0.000000000 0.000000000 1.078576172
|
|||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
Adding external electric field
|
||||
E field amplitude [a.u.]: 1.0000E-03
|
||||
E field amplitude [Ha a.u.]: 1.0000E-03
|
||||
Potential amp. 0.0180 Ry
|
||||
Total length 9.0000 bhor
|
||||
Total length 9.0000 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 11.72 secs
|
||||
total cpu time spent up to now is 12.73 secs
|
||||
|
||||
per-process dynamical memory: 35.1 Mb
|
||||
per-process dynamical memory: 40.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -456,7 +447,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 9.0
|
||||
|
||||
total cpu time spent up to now is 12.22 secs
|
||||
total cpu time spent up to now is 13.28 secs
|
||||
|
||||
total energy = -43.06925653 Ry
|
||||
Harris-Foulkes estimate = -43.29599640 Ry
|
||||
|
|
@ -468,7 +459,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
|
||||
negative rho (up, down): 0.322E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 12.67 secs
|
||||
total cpu time spent up to now is 13.77 secs
|
||||
|
||||
total energy = -43.12371266 Ry
|
||||
Harris-Foulkes estimate = -43.13143362 Ry
|
||||
|
|
@ -480,7 +471,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
|
||||
negative rho (up, down): 0.264E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 13.12 secs
|
||||
total cpu time spent up to now is 14.25 secs
|
||||
|
||||
total energy = -43.12456903 Ry
|
||||
Harris-Foulkes estimate = -43.12818960 Ry
|
||||
|
|
@ -492,7 +483,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
|
||||
negative rho (up, down): 0.294E-05 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 13.56 secs
|
||||
total cpu time spent up to now is 14.73 secs
|
||||
|
||||
total energy = -43.12602966 Ry
|
||||
Harris-Foulkes estimate = -43.12629559 Ry
|
||||
|
|
@ -502,7 +493,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.15E-05, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 14.00 secs
|
||||
total cpu time spent up to now is 15.21 secs
|
||||
|
||||
total energy = -43.12633949 Ry
|
||||
Harris-Foulkes estimate = -43.12639856 Ry
|
||||
|
|
@ -514,7 +505,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
|
||||
negative rho (up, down): 0.435E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 14.44 secs
|
||||
total cpu time spent up to now is 15.69 secs
|
||||
|
||||
total energy = -43.12609975 Ry
|
||||
Harris-Foulkes estimate = -43.12634424 Ry
|
||||
|
|
@ -526,9 +517,9 @@ C 0.000000000 0.000000000 1.078576172
|
|||
|
||||
negative rho (up, down): 0.302E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 14.88 secs
|
||||
total cpu time spent up to now is 16.19 secs
|
||||
|
||||
total energy = -43.12622644 Ry
|
||||
total energy = -43.12622645 Ry
|
||||
Harris-Foulkes estimate = -43.12635489 Ry
|
||||
estimated scf accuracy < 0.00048919 Ry
|
||||
|
||||
|
|
@ -538,7 +529,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
|
||||
negative rho (up, down): 0.168E-07 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 15.34 secs
|
||||
total cpu time spent up to now is 16.67 secs
|
||||
|
||||
total energy = -43.12623760 Ry
|
||||
Harris-Foulkes estimate = -43.12625952 Ry
|
||||
|
|
@ -548,7 +539,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.23E-07, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 15.79 secs
|
||||
total cpu time spent up to now is 17.16 secs
|
||||
|
||||
total energy = -43.12625149 Ry
|
||||
Harris-Foulkes estimate = -43.12625185 Ry
|
||||
|
|
@ -558,7 +549,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.54E-08, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 16.25 secs
|
||||
total cpu time spent up to now is 17.66 secs
|
||||
|
||||
total energy = -43.12625294 Ry
|
||||
Harris-Foulkes estimate = -43.12625267 Ry
|
||||
|
|
@ -568,7 +559,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.55E-09, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 16.70 secs
|
||||
total cpu time spent up to now is 18.15 secs
|
||||
|
||||
total energy = -43.12625226 Ry
|
||||
Harris-Foulkes estimate = -43.12625319 Ry
|
||||
|
|
@ -578,7 +569,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.55E-09, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 17.15 secs
|
||||
total cpu time spent up to now is 18.64 secs
|
||||
|
||||
total energy = -43.12625252 Ry
|
||||
Harris-Foulkes estimate = -43.12625254 Ry
|
||||
|
|
@ -588,7 +579,7 @@ C 0.000000000 0.000000000 1.078576172
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.24E-09, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 17.60 secs
|
||||
total cpu time spent up to now is 19.13 secs
|
||||
|
||||
total energy = -43.12625245 Ry
|
||||
Harris-Foulkes estimate = -43.12625252 Ry
|
||||
|
|
@ -597,16 +588,8 @@ C 0.000000000 0.000000000 1.078576172
|
|||
iteration # 14 ecut= 25.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.64E-09, avg # of iterations = 2.0
|
||||
172 -2.000000 -2.000000 -2.000000 0.486761E-03 -0.130733E-02
|
||||
173 -2.000000 -2.000000 2.000000 0.486761E-03 0.130733E-02
|
||||
174 -2.000000 2.000000 -2.000000 0.486761E-03 -0.130733E-02
|
||||
175 -2.000000 2.000000 2.000000 0.486761E-03 0.130733E-02
|
||||
176 2.000000 -2.000000 -2.000000 0.486761E-03 -0.130733E-02
|
||||
177 2.000000 -2.000000 2.000000 0.486761E-03 0.130733E-02
|
||||
178 2.000000 2.000000 -2.000000 0.486761E-03 -0.130733E-02
|
||||
179 2.000000 2.000000 2.000000 0.486761E-03 0.130733E-02
|
||||
|
||||
total cpu time spent up to now is 18.01 secs
|
||||
total cpu time spent up to now is 19.56 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -638,8 +621,8 @@ C 0.000000000 0.000000000 1.078576172
|
|||
number of scf cycles = 3
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -43.1230177145 Ry
|
||||
energy new = -43.1262524835 Ry
|
||||
energy old = -43.1230177146 Ry
|
||||
energy new = -43.1262524836 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
|
|
@ -657,14 +640,14 @@ C 0.000000000 0.000000000 1.070805986
|
|||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
Adding external electric field
|
||||
E field amplitude [a.u.]: 1.0000E-03
|
||||
E field amplitude [Ha a.u.]: 1.0000E-03
|
||||
Potential amp. 0.0180 Ry
|
||||
Total length 9.0000 bhor
|
||||
Total length 9.0000 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 18.78 secs
|
||||
total cpu time spent up to now is 20.38 secs
|
||||
|
||||
per-process dynamical memory: 35.1 Mb
|
||||
per-process dynamical memory: 40.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -672,7 +655,7 @@ C 0.000000000 0.000000000 1.070805986
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-06, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 19.23 secs
|
||||
total cpu time spent up to now is 20.89 secs
|
||||
|
||||
total energy = -43.12645809 Ry
|
||||
Harris-Foulkes estimate = -43.12651523 Ry
|
||||
|
|
@ -682,7 +665,7 @@ C 0.000000000 0.000000000 1.070805986
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.02E-06, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 19.67 secs
|
||||
total cpu time spent up to now is 21.37 secs
|
||||
|
||||
total energy = -43.12646881 Ry
|
||||
Harris-Foulkes estimate = -43.12647132 Ry
|
||||
|
|
@ -692,7 +675,7 @@ C 0.000000000 0.000000000 1.070805986
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 5.94E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 20.11 secs
|
||||
total cpu time spent up to now is 21.86 secs
|
||||
|
||||
total energy = -43.12646984 Ry
|
||||
Harris-Foulkes estimate = -43.12647081 Ry
|
||||
|
|
@ -702,9 +685,9 @@ C 0.000000000 0.000000000 1.070805986
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.70E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 20.55 secs
|
||||
total cpu time spent up to now is 22.34 secs
|
||||
|
||||
total energy = -43.12647004 Ry
|
||||
total energy = -43.12647005 Ry
|
||||
Harris-Foulkes estimate = -43.12647016 Ry
|
||||
estimated scf accuracy < 0.00000033 Ry
|
||||
|
||||
|
|
@ -712,7 +695,7 @@ C 0.000000000 0.000000000 1.070805986
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.31E-09, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 21.00 secs
|
||||
total cpu time spent up to now is 22.83 secs
|
||||
|
||||
total energy = -43.12647018 Ry
|
||||
Harris-Foulkes estimate = -43.12647033 Ry
|
||||
|
|
@ -722,7 +705,7 @@ C 0.000000000 0.000000000 1.070805986
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.31E-09, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 21.44 secs
|
||||
total cpu time spent up to now is 23.32 secs
|
||||
|
||||
total energy = -43.12647014 Ry
|
||||
Harris-Foulkes estimate = -43.12647021 Ry
|
||||
|
|
@ -731,16 +714,8 @@ C 0.000000000 0.000000000 1.070805986
|
|||
iteration # 7 ecut= 25.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.73E-09, avg # of iterations = 3.0
|
||||
172 -2.000000 -2.000000 -2.000000 0.512552E-03 -0.130465E-02
|
||||
173 -2.000000 -2.000000 2.000000 0.512552E-03 0.130465E-02
|
||||
174 -2.000000 2.000000 -2.000000 0.512552E-03 -0.130465E-02
|
||||
175 -2.000000 2.000000 2.000000 0.512552E-03 0.130465E-02
|
||||
176 2.000000 -2.000000 -2.000000 0.512552E-03 -0.130465E-02
|
||||
177 2.000000 -2.000000 2.000000 0.512552E-03 0.130465E-02
|
||||
178 2.000000 2.000000 -2.000000 0.512552E-03 -0.130465E-02
|
||||
179 2.000000 2.000000 2.000000 0.512552E-03 0.130465E-02
|
||||
|
||||
total cpu time spent up to now is 21.86 secs
|
||||
total cpu time spent up to now is 23.76 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -772,8 +747,8 @@ C 0.000000000 0.000000000 1.070805986
|
|||
number of scf cycles = 4
|
||||
number of bfgs steps = 2
|
||||
|
||||
energy old = -43.1262524835 Ry
|
||||
energy new = -43.1264701828 Ry
|
||||
energy old = -43.1262524836 Ry
|
||||
energy new = -43.1264701829 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
|
|
@ -791,14 +766,14 @@ C 0.000000000 0.000000000 1.071611222
|
|||
NEW-OLD atomic charge density approx. for the potential
|
||||
|
||||
Adding external electric field
|
||||
E field amplitude [a.u.]: 1.0000E-03
|
||||
E field amplitude [Ha a.u.]: 1.0000E-03
|
||||
Potential amp. 0.0180 Ry
|
||||
Total length 9.0000 bhor
|
||||
Total length 9.0000 bohr
|
||||
|
||||
|
||||
total cpu time spent up to now is 22.64 secs
|
||||
total cpu time spent up to now is 24.58 secs
|
||||
|
||||
per-process dynamical memory: 35.1 Mb
|
||||
per-process dynamical memory: 40.3 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -812,7 +787,7 @@ C 0.000000000 0.000000000 1.071611222
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.10E-08, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 23.27 secs
|
||||
total cpu time spent up to now is 25.28 secs
|
||||
|
||||
total energy = -43.12647340 Ry
|
||||
Harris-Foulkes estimate = -43.12647399 Ry
|
||||
|
|
@ -822,7 +797,7 @@ C 0.000000000 0.000000000 1.071611222
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.08E-08, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 23.72 secs
|
||||
total cpu time spent up to now is 25.77 secs
|
||||
|
||||
total energy = -43.12647353 Ry
|
||||
Harris-Foulkes estimate = -43.12647359 Ry
|
||||
|
|
@ -832,7 +807,7 @@ C 0.000000000 0.000000000 1.071611222
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.12E-09, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 24.17 secs
|
||||
total cpu time spent up to now is 26.26 secs
|
||||
|
||||
total energy = -43.12647355 Ry
|
||||
Harris-Foulkes estimate = -43.12647356 Ry
|
||||
|
|
@ -842,7 +817,7 @@ C 0.000000000 0.000000000 1.071611222
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.66E-10, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 24.61 secs
|
||||
total cpu time spent up to now is 26.74 secs
|
||||
|
||||
total energy = -43.12647355 Ry
|
||||
Harris-Foulkes estimate = -43.12647355 Ry
|
||||
|
|
@ -851,16 +826,8 @@ C 0.000000000 0.000000000 1.071611222
|
|||
iteration # 5 ecut= 25.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.26E-11, avg # of iterations = 3.0
|
||||
172 -2.000000 -2.000000 -2.000000 0.509877E-03 -0.130491E-02
|
||||
173 -2.000000 -2.000000 2.000000 0.509877E-03 0.130491E-02
|
||||
174 -2.000000 2.000000 -2.000000 0.509877E-03 -0.130491E-02
|
||||
175 -2.000000 2.000000 2.000000 0.509877E-03 0.130491E-02
|
||||
176 2.000000 -2.000000 -2.000000 0.509877E-03 -0.130491E-02
|
||||
177 2.000000 -2.000000 2.000000 0.509877E-03 0.130491E-02
|
||||
178 2.000000 2.000000 -2.000000 0.509877E-03 -0.130491E-02
|
||||
179 2.000000 2.000000 2.000000 0.509877E-03 0.130491E-02
|
||||
|
||||
total cpu time spent up to now is 25.02 secs
|
||||
total cpu time spent up to now is 27.19 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -874,7 +841,7 @@ C 0.000000000 0.000000000 1.071611222
|
|||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -58.10436075 Ry
|
||||
one-electron contribution = -58.10436074 Ry
|
||||
hartree contribution = 30.31474689 Ry
|
||||
xc contribution = -9.86794919 Ry
|
||||
ewald contribution = -5.48319695 Ry
|
||||
|
|
@ -895,51 +862,61 @@ C 0.000000000 0.000000000 1.071611222
|
|||
|
||||
End of BFGS Geometry Optimization
|
||||
|
||||
Final energy = -43.1264735543 Ry
|
||||
Final energy = -43.1264735545 Ry
|
||||
Begin final coordinates
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
O 0.000000000 0.000000000 -1.071611222
|
||||
C 0.000000000 0.000000000 1.071611222
|
||||
End final coordinates
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 25.46s CPU time, 26.53s wall time
|
||||
|
||||
init_run : 1.26s CPU
|
||||
electrons : 20.61s CPU ( 5 calls, 4.123 s avg)
|
||||
update_pot : 0.54s CPU ( 4 calls, 0.135 s avg)
|
||||
forces : 1.90s CPU ( 5 calls, 0.380 s avg)
|
||||
init_run : 1.26s CPU 1.29s WALL ( 1 calls)
|
||||
electrons : 21.73s CPU 22.54s WALL ( 5 calls)
|
||||
update_pot : 0.57s CPU 0.58s WALL ( 4 calls)
|
||||
forces : 1.90s CPU 1.94s WALL ( 5 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.08s CPU
|
||||
wfcinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
||||
potinit : 0.09s CPU 0.10s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 1.60s CPU ( 47 calls, 0.034 s avg)
|
||||
sum_band : 7.47s CPU ( 47 calls, 0.159 s avg)
|
||||
v_of_rho : 1.69s CPU ( 51 calls, 0.033 s avg)
|
||||
newd : 8.51s CPU ( 51 calls, 0.167 s avg)
|
||||
mix_rho : 0.97s CPU ( 47 calls, 0.021 s avg)
|
||||
c_bands : 1.61s CPU 1.67s WALL ( 47 calls)
|
||||
sum_band : 8.15s CPU 8.48s WALL ( 47 calls)
|
||||
v_of_rho : 1.79s CPU 1.82s WALL ( 51 calls)
|
||||
newd : 8.56s CPU 8.82s WALL ( 51 calls)
|
||||
mix_rho : 1.13s CPU 1.14s WALL ( 47 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.12s CPU ( 95 calls, 0.001 s avg)
|
||||
cegterg : 1.47s CPU ( 47 calls, 0.031 s avg)
|
||||
init_us_2 : 0.11s CPU 0.11s WALL ( 95 calls)
|
||||
cegterg : 1.50s CPU 1.55s WALL ( 47 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 1.21s CPU ( 173 calls, 0.007 s avg)
|
||||
s_psi : 0.03s CPU ( 173 calls, 0.000 s avg)
|
||||
g_psi : 0.04s CPU ( 125 calls, 0.000 s avg)
|
||||
cdiaghg : 0.02s CPU ( 167 calls, 0.000 s avg)
|
||||
h_psi : 1.23s CPU 1.24s WALL ( 173 calls)
|
||||
s_psi : 0.05s CPU 0.04s WALL ( 173 calls)
|
||||
g_psi : 0.06s CPU 0.04s WALL ( 125 calls)
|
||||
cdiaghg : 0.02s CPU 0.02s WALL ( 167 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.06s CPU ( 173 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.04s CPU 0.07s WALL ( 173 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.09s CPU ( 225 calls, 0.000 s avg)
|
||||
cft3 : 2.34s CPU ( 410 calls, 0.006 s avg)
|
||||
cft3s : 0.70s CPU ( 1781 calls, 0.000 s avg)
|
||||
interpolate : 0.80s CPU ( 98 calls, 0.008 s avg)
|
||||
davcio : 0.00s CPU ( 46 calls, 0.000 s avg)
|
||||
calbec : 0.12s CPU 0.10s WALL ( 225 calls)
|
||||
fft : 3.50s CPU 3.51s WALL ( 457 calls)
|
||||
ffts : 0.07s CPU 0.06s WALL ( 98 calls)
|
||||
fftw : 0.66s CPU 0.67s WALL ( 1683 calls)
|
||||
interpolate : 1.00s CPU 1.06s WALL ( 98 calls)
|
||||
davcio : 0.00s CPU 0.01s WALL ( 46 calls)
|
||||
|
||||
|
||||
PWSCF : 26.59s CPU 27.66s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:17 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
310
tests/relax.ref
310
tests/relax.ref
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:37:58
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:17
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -15,7 +19,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 1
|
||||
lattice parameter (a_0) = 12.0000 a.u.
|
||||
unit-cell volume = 1728.0000 (a.u.)^3
|
||||
|
|
@ -29,6 +32,7 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
nstep = 50
|
||||
|
||||
|
||||
|
|
@ -36,9 +40,9 @@
|
|||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
a(1) = ( 1.000000 0.000000 0.000000 )
|
||||
a(2) = ( 0.000000 1.000000 0.000000 )
|
||||
a(3) = ( 0.000000 0.000000 1.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( 1.000000 0.000000 0.000000 )
|
||||
|
|
@ -47,6 +51,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
|
||||
MD5 check sum: d6da5a82553ad3154c403480a52a616c
|
||||
Pseudo is Ultrasoft, Zval = 6.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1269 points, 4 beta functions with:
|
||||
|
|
@ -58,6 +63,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 2 for C read from file C.pz-rrkjus.UPF
|
||||
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
|
||||
Pseudo is Ultrasoft, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 1425 points, 4 beta functions with:
|
||||
|
|
@ -81,7 +87,7 @@
|
|||
1 C tau( 1) = ( 0.1880000 0.0000000 0.0000000 )
|
||||
2 O tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -108,9 +114,9 @@
|
|||
negative rho (up, down): 0.399E-02 0.000E+00
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.99 secs
|
||||
total cpu time spent up to now is 1.02 secs
|
||||
|
||||
per-process dynamical memory: 17.9 Mb
|
||||
per-process dynamical memory: 19.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -120,9 +126,9 @@
|
|||
|
||||
negative rho (up, down): 0.600E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.15 secs
|
||||
total cpu time spent up to now is 1.20 secs
|
||||
|
||||
total energy = -43.00811268 Ry
|
||||
total energy = -43.00811269 Ry
|
||||
Harris-Foulkes estimate = -43.14060715 Ry
|
||||
estimated scf accuracy < 0.20026192 Ry
|
||||
|
||||
|
|
@ -132,10 +138,10 @@
|
|||
|
||||
negative rho (up, down): 0.111E-01 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.32 secs
|
||||
total cpu time spent up to now is 1.39 secs
|
||||
|
||||
total energy = -42.97497349 Ry
|
||||
Harris-Foulkes estimate = -43.21695641 Ry
|
||||
Harris-Foulkes estimate = -43.21695642 Ry
|
||||
estimated scf accuracy < 0.66789131 Ry
|
||||
|
||||
iteration # 3 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -144,9 +150,9 @@
|
|||
|
||||
negative rho (up, down): 0.522E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.48 secs
|
||||
total cpu time spent up to now is 1.57 secs
|
||||
|
||||
total energy = -43.09485893 Ry
|
||||
total energy = -43.09485892 Ry
|
||||
Harris-Foulkes estimate = -43.09784087 Ry
|
||||
estimated scf accuracy < 0.00901545 Ry
|
||||
|
||||
|
|
@ -156,10 +162,10 @@
|
|||
|
||||
negative rho (up, down): 0.497E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.64 secs
|
||||
total cpu time spent up to now is 1.75 secs
|
||||
|
||||
total energy = -43.09564664 Ry
|
||||
Harris-Foulkes estimate = -43.09615370 Ry
|
||||
total energy = -43.09564663 Ry
|
||||
Harris-Foulkes estimate = -43.09615369 Ry
|
||||
estimated scf accuracy < 0.00127296 Ry
|
||||
|
||||
iteration # 5 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -168,7 +174,7 @@
|
|||
|
||||
negative rho (up, down): 0.499E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.81 secs
|
||||
total cpu time spent up to now is 1.93 secs
|
||||
|
||||
total energy = -43.09623471 Ry
|
||||
Harris-Foulkes estimate = -43.09644052 Ry
|
||||
|
|
@ -180,9 +186,9 @@
|
|||
|
||||
negative rho (up, down): 0.501E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 1.96 secs
|
||||
total cpu time spent up to now is 2.10 secs
|
||||
|
||||
total energy = -43.09621831 Ry
|
||||
total energy = -43.09621832 Ry
|
||||
Harris-Foulkes estimate = -43.09627579 Ry
|
||||
estimated scf accuracy < 0.00017925 Ry
|
||||
|
||||
|
|
@ -192,7 +198,7 @@
|
|||
|
||||
negative rho (up, down): 0.502E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.12 secs
|
||||
total cpu time spent up to now is 2.28 secs
|
||||
|
||||
total energy = -43.09627392 Ry
|
||||
Harris-Foulkes estimate = -43.09627493 Ry
|
||||
|
|
@ -204,7 +210,7 @@
|
|||
|
||||
negative rho (up, down): 0.502E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.29 secs
|
||||
total cpu time spent up to now is 2.46 secs
|
||||
|
||||
total energy = -43.09627626 Ry
|
||||
Harris-Foulkes estimate = -43.09627629 Ry
|
||||
|
|
@ -216,10 +222,10 @@
|
|||
|
||||
negative rho (up, down): 0.502E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.45 secs
|
||||
total cpu time spent up to now is 2.64 secs
|
||||
|
||||
total energy = -43.09627587 Ry
|
||||
Harris-Foulkes estimate = -43.09627650 Ry
|
||||
Harris-Foulkes estimate = -43.09627649 Ry
|
||||
estimated scf accuracy < 0.00000148 Ry
|
||||
|
||||
iteration # 10 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -227,12 +233,8 @@
|
|||
ethr = 1.48E-08, avg # of iterations = 3.0
|
||||
|
||||
negative rho (up, down): 0.502E-02 0.000E+00
|
||||
87 2.000000 -2.000000 -2.000000 0.109562E-02 -0.333987E-03
|
||||
88 2.000000 -2.000000 2.000000 0.109562E-02 -0.333987E-03
|
||||
89 2.000000 2.000000 -2.000000 0.109562E-02 -0.333987E-03
|
||||
90 2.000000 2.000000 2.000000 0.109562E-02 -0.333987E-03
|
||||
|
||||
total cpu time spent up to now is 2.59 secs
|
||||
total cpu time spent up to now is 2.79 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -240,15 +242,15 @@
|
|||
|
||||
-27.8978 -13.4009 -10.8541 -10.8541 -8.5056
|
||||
|
||||
! total energy = -43.09627612 Ry
|
||||
Harris-Foulkes estimate = -43.09627655 Ry
|
||||
! total energy = -43.09627613 Ry
|
||||
Harris-Foulkes estimate = -43.09627656 Ry
|
||||
estimated scf accuracy < 0.00000049 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -64.82035759 Ry
|
||||
hartree contribution = 33.54953007 Ry
|
||||
xc contribution = -9.76964888 Ry
|
||||
one-electron contribution = -64.82035767 Ry
|
||||
hartree contribution = 33.54953016 Ry
|
||||
xc contribution = -9.76964889 Ry
|
||||
ewald contribution = -2.05579972 Ry
|
||||
|
||||
convergence has been achieved in 10 iterations
|
||||
|
|
@ -265,7 +267,7 @@
|
|||
number of scf cycles = 1
|
||||
number of bfgs steps = 0
|
||||
|
||||
energy new = -43.0962761248 Ry
|
||||
energy new = -43.0962761273 Ry
|
||||
|
||||
new trust radius = 0.5000000000 bohr
|
||||
new conv_thr = 0.0000010000 Ry
|
||||
|
|
@ -284,9 +286,9 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.524E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 2.86 secs
|
||||
total cpu time spent up to now is 3.09 secs
|
||||
|
||||
per-process dynamical memory: 17.9 Mb
|
||||
per-process dynamical memory: 29.2 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -296,11 +298,11 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.715E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.05 secs
|
||||
total cpu time spent up to now is 3.32 secs
|
||||
|
||||
total energy = -42.78463114 Ry
|
||||
Harris-Foulkes estimate = -42.89207640 Ry
|
||||
estimated scf accuracy < 0.17156682 Ry
|
||||
estimated scf accuracy < 0.17156681 Ry
|
||||
|
||||
iteration # 2 ecut= 24.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
|
|
@ -308,7 +310,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.635E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.20 secs
|
||||
total cpu time spent up to now is 3.49 secs
|
||||
|
||||
total energy = -42.81869997 Ry
|
||||
Harris-Foulkes estimate = -42.82557580 Ry
|
||||
|
|
@ -320,7 +322,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.622E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.36 secs
|
||||
total cpu time spent up to now is 3.66 secs
|
||||
|
||||
total energy = -42.82122315 Ry
|
||||
Harris-Foulkes estimate = -42.82221953 Ry
|
||||
|
|
@ -332,7 +334,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.606E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.52 secs
|
||||
total cpu time spent up to now is 3.84 secs
|
||||
|
||||
total energy = -42.82168317 Ry
|
||||
Harris-Foulkes estimate = -42.82179628 Ry
|
||||
|
|
@ -344,7 +346,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.607E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.68 secs
|
||||
total cpu time spent up to now is 4.01 secs
|
||||
|
||||
total energy = -42.82172937 Ry
|
||||
Harris-Foulkes estimate = -42.82173477 Ry
|
||||
|
|
@ -356,7 +358,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.607E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 3.84 secs
|
||||
total cpu time spent up to now is 4.19 secs
|
||||
|
||||
total energy = -42.82173558 Ry
|
||||
Harris-Foulkes estimate = -42.82173882 Ry
|
||||
|
|
@ -367,12 +369,8 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
ethr = 7.05E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.607E-02 0.000E+00
|
||||
87 2.000000 -2.000000 -2.000000 0.138213E-02 -0.558002E-03
|
||||
88 2.000000 -2.000000 2.000000 0.138213E-02 -0.558002E-03
|
||||
89 2.000000 2.000000 -2.000000 0.138213E-02 -0.558002E-03
|
||||
90 2.000000 2.000000 2.000000 0.138213E-02 -0.558002E-03
|
||||
|
||||
total cpu time spent up to now is 3.98 secs
|
||||
total cpu time spent up to now is 4.34 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -380,15 +378,15 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
-32.0594 -13.6139 -13.6139 -13.4515 -7.8456
|
||||
|
||||
! total energy = -42.82173667 Ry
|
||||
! total energy = -42.82173666 Ry
|
||||
Harris-Foulkes estimate = -42.82173673 Ry
|
||||
estimated scf accuracy < 0.00000009 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -74.40958517 Ry
|
||||
hartree contribution = 38.06601107 Ry
|
||||
xc contribution = -10.35398788 Ry
|
||||
one-electron contribution = -74.40958518 Ry
|
||||
hartree contribution = 38.06601109 Ry
|
||||
xc contribution = -10.35398789 Ry
|
||||
ewald contribution = 3.87582532 Ry
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
|
@ -403,17 +401,17 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
number of scf cycles = 2
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -43.0962761248 Ry
|
||||
energy new = -42.8217366710 Ry
|
||||
energy old = -43.0962761273 Ry
|
||||
energy new = -42.8217366619 Ry
|
||||
|
||||
CASE: energy _new > energy _old
|
||||
|
||||
new trust radius = 0.1100204607 bohr
|
||||
new trust radius = 0.1100204567 bohr
|
||||
new conv_thr = 0.0000010000 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
C 2.145979539 0.000000000 0.000000000
|
||||
C 2.145979543 0.000000000 0.000000000
|
||||
O 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
|
||||
|
||||
|
|
@ -425,9 +423,9 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.608E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.24 secs
|
||||
total cpu time spent up to now is 4.64 secs
|
||||
|
||||
per-process dynamical memory: 17.9 Mb
|
||||
per-process dynamical memory: 31.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -437,10 +435,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.414E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.43 secs
|
||||
total cpu time spent up to now is 4.86 secs
|
||||
|
||||
total energy = -43.07680719 Ry
|
||||
Harris-Foulkes estimate = -43.15869528 Ry
|
||||
total energy = -43.07680718 Ry
|
||||
Harris-Foulkes estimate = -43.15869527 Ry
|
||||
estimated scf accuracy < 0.12779874 Ry
|
||||
|
||||
iteration # 2 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -449,10 +447,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.496E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.59 secs
|
||||
total cpu time spent up to now is 5.03 secs
|
||||
|
||||
total energy = -43.10283780 Ry
|
||||
Harris-Foulkes estimate = -43.11773954 Ry
|
||||
total energy = -43.10283779 Ry
|
||||
Harris-Foulkes estimate = -43.11773953 Ry
|
||||
estimated scf accuracy < 0.02462984 Ry
|
||||
|
||||
iteration # 3 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -461,10 +459,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.497E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.75 secs
|
||||
total cpu time spent up to now is 5.21 secs
|
||||
|
||||
total energy = -43.10885415 Ry
|
||||
Harris-Foulkes estimate = -43.11037022 Ry
|
||||
Harris-Foulkes estimate = -43.11037021 Ry
|
||||
estimated scf accuracy < 0.00312878 Ry
|
||||
|
||||
iteration # 4 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -473,10 +471,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.508E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 4.91 secs
|
||||
total cpu time spent up to now is 5.38 secs
|
||||
|
||||
total energy = -43.10957731 Ry
|
||||
Harris-Foulkes estimate = -43.10959515 Ry
|
||||
total energy = -43.10957732 Ry
|
||||
Harris-Foulkes estimate = -43.10959516 Ry
|
||||
estimated scf accuracy < 0.00005690 Ry
|
||||
|
||||
iteration # 5 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -485,10 +483,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.511E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.08 secs
|
||||
total cpu time spent up to now is 5.57 secs
|
||||
|
||||
total energy = -43.10957682 Ry
|
||||
Harris-Foulkes estimate = -43.10963650 Ry
|
||||
total energy = -43.10957683 Ry
|
||||
Harris-Foulkes estimate = -43.10963651 Ry
|
||||
estimated scf accuracy < 0.00013247 Ry
|
||||
|
||||
iteration # 6 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -497,10 +495,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.511E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.25 secs
|
||||
total cpu time spent up to now is 5.75 secs
|
||||
|
||||
total energy = -43.10960613 Ry
|
||||
Harris-Foulkes estimate = -43.10960830 Ry
|
||||
total energy = -43.10960612 Ry
|
||||
Harris-Foulkes estimate = -43.10960829 Ry
|
||||
estimated scf accuracy < 0.00000622 Ry
|
||||
|
||||
iteration # 7 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -508,12 +506,8 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
ethr = 6.22E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.511E-02 0.000E+00
|
||||
87 2.000000 -2.000000 -2.000000 0.114355E-02 -0.389213E-03
|
||||
88 2.000000 -2.000000 2.000000 0.114355E-02 -0.389213E-03
|
||||
89 2.000000 2.000000 -2.000000 0.114355E-02 -0.389213E-03
|
||||
90 2.000000 2.000000 2.000000 0.114355E-02 -0.389213E-03
|
||||
|
||||
total cpu time spent up to now is 5.39 secs
|
||||
total cpu time spent up to now is 5.90 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -521,40 +515,40 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
-28.7708 -13.3830 -11.3622 -11.3622 -8.3860
|
||||
|
||||
! total energy = -43.10960672 Ry
|
||||
Harris-Foulkes estimate = -43.10960694 Ry
|
||||
! total energy = -43.10960673 Ry
|
||||
Harris-Foulkes estimate = -43.10960695 Ry
|
||||
estimated scf accuracy < 0.00000026 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -66.64041709 Ry
|
||||
hartree contribution = 34.40062498 Ry
|
||||
one-electron contribution = -66.64041704 Ry
|
||||
hartree contribution = 34.40062497 Ry
|
||||
xc contribution = -9.87380307 Ry
|
||||
ewald contribution = -0.99601154 Ry
|
||||
ewald contribution = -0.99601159 Ry
|
||||
|
||||
convergence has been achieved in 7 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 2 force = -0.01317652 0.00000000 0.00000000
|
||||
atom 2 type 1 force = 0.01317652 0.00000000 0.00000000
|
||||
atom 1 type 2 force = -0.01317653 0.00000000 0.00000000
|
||||
atom 2 type 1 force = 0.01317653 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.013177 Total SCF correction = 0.000640
|
||||
|
||||
number of scf cycles = 3
|
||||
number of bfgs steps = 1
|
||||
|
||||
energy old = -43.0962761248 Ry
|
||||
energy new = -43.1096067231 Ry
|
||||
energy old = -43.0962761273 Ry
|
||||
energy new = -43.1096067287 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0071552493 bohr
|
||||
new trust radius = 0.0071552545 bohr
|
||||
new conv_thr = 0.0000010000 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
C 2.138824290 0.000000000 0.000000000
|
||||
C 2.138824289 0.000000000 0.000000000
|
||||
O 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
|
||||
|
||||
|
|
@ -566,9 +560,9 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.511E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.65 secs
|
||||
total cpu time spent up to now is 6.20 secs
|
||||
|
||||
per-process dynamical memory: 17.9 Mb
|
||||
per-process dynamical memory: 31.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -578,10 +572,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.513E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.82 secs
|
||||
total cpu time spent up to now is 6.38 secs
|
||||
|
||||
total energy = -43.10963938 Ry
|
||||
Harris-Foulkes estimate = -43.10965477 Ry
|
||||
total energy = -43.10963937 Ry
|
||||
Harris-Foulkes estimate = -43.10965476 Ry
|
||||
estimated scf accuracy < 0.00002701 Ry
|
||||
|
||||
iteration # 2 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -590,7 +584,7 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.512E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 5.98 secs
|
||||
total cpu time spent up to now is 6.55 secs
|
||||
|
||||
total energy = -43.10964533 Ry
|
||||
Harris-Foulkes estimate = -43.10964639 Ry
|
||||
|
|
@ -601,12 +595,8 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
ethr = 2.13E-08, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.511E-02 0.000E+00
|
||||
87 2.000000 -2.000000 -2.000000 0.114727E-02 -0.392659E-03
|
||||
88 2.000000 -2.000000 2.000000 0.114727E-02 -0.392659E-03
|
||||
89 2.000000 2.000000 -2.000000 0.114727E-02 -0.392659E-03
|
||||
90 2.000000 2.000000 2.000000 0.114727E-02 -0.392659E-03
|
||||
|
||||
total cpu time spent up to now is 6.12 secs
|
||||
total cpu time spent up to now is 6.70 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -615,22 +605,22 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
-28.8308 -13.3839 -11.3980 -11.3980 -8.3768
|
||||
|
||||
! total energy = -43.10964576 Ry
|
||||
Harris-Foulkes estimate = -43.10964583 Ry
|
||||
Harris-Foulkes estimate = -43.10964582 Ry
|
||||
estimated scf accuracy < 0.00000015 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -66.76602706 Ry
|
||||
one-electron contribution = -66.76602707 Ry
|
||||
hartree contribution = 34.46087520 Ry
|
||||
xc contribution = -9.88135630 Ry
|
||||
ewald contribution = -0.92313760 Ry
|
||||
ewald contribution = -0.92313759 Ry
|
||||
|
||||
convergence has been achieved in 3 iterations
|
||||
|
||||
Forces acting on atoms (Ry/au):
|
||||
|
||||
atom 1 type 2 force = 0.00296528 0.00000000 0.00000000
|
||||
atom 2 type 1 force = -0.00296528 0.00000000 0.00000000
|
||||
atom 1 type 2 force = 0.00296529 0.00000000 0.00000000
|
||||
atom 2 type 1 force = -0.00296529 0.00000000 0.00000000
|
||||
|
||||
Total force = 0.002965 Total SCF correction = 0.000298
|
||||
SCF correction compared to forces is too large, reduce conv_thr
|
||||
|
|
@ -638,17 +628,17 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
number of scf cycles = 4
|
||||
number of bfgs steps = 2
|
||||
|
||||
energy old = -43.1096067231 Ry
|
||||
energy new = -43.1096457625 Ry
|
||||
energy old = -43.1096067287 Ry
|
||||
energy new = -43.1096457583 Ry
|
||||
|
||||
CASE: energy _new < energy _old
|
||||
|
||||
new trust radius = 0.0013144345 bohr
|
||||
new trust radius = 0.0013144359 bohr
|
||||
new conv_thr = 0.0000001000 Ry
|
||||
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
C 2.140138724 0.000000000 0.000000000
|
||||
C 2.140138725 0.000000000 0.000000000
|
||||
O 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
|
||||
|
||||
|
|
@ -660,9 +650,9 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.511E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.39 secs
|
||||
total cpu time spent up to now is 7.00 secs
|
||||
|
||||
per-process dynamical memory: 17.9 Mb
|
||||
per-process dynamical memory: 31.4 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -678,10 +668,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.511E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.63 secs
|
||||
total cpu time spent up to now is 7.26 secs
|
||||
|
||||
total energy = -43.10964719 Ry
|
||||
Harris-Foulkes estimate = -43.10964795 Ry
|
||||
total energy = -43.10964718 Ry
|
||||
Harris-Foulkes estimate = -43.10964794 Ry
|
||||
estimated scf accuracy < 0.00000124 Ry
|
||||
|
||||
iteration # 2 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -690,10 +680,10 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
negative rho (up, down): 0.511E-02 0.000E+00
|
||||
|
||||
total cpu time spent up to now is 6.79 secs
|
||||
total cpu time spent up to now is 7.44 secs
|
||||
|
||||
total energy = -43.10964744 Ry
|
||||
Harris-Foulkes estimate = -43.10964755 Ry
|
||||
total energy = -43.10964745 Ry
|
||||
Harris-Foulkes estimate = -43.10964756 Ry
|
||||
estimated scf accuracy < 0.00000018 Ry
|
||||
|
||||
iteration # 3 ecut= 24.00 Ry beta=0.70
|
||||
|
|
@ -701,12 +691,8 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
ethr = 1.79E-09, avg # of iterations = 2.0
|
||||
|
||||
negative rho (up, down): 0.511E-02 0.000E+00
|
||||
87 2.000000 -2.000000 -2.000000 0.114649E-02 -0.392032E-03
|
||||
88 2.000000 -2.000000 2.000000 0.114649E-02 -0.392032E-03
|
||||
89 2.000000 2.000000 -2.000000 0.114649E-02 -0.392032E-03
|
||||
90 2.000000 2.000000 2.000000 0.114649E-02 -0.392032E-03
|
||||
|
||||
total cpu time spent up to now is 6.94 secs
|
||||
total cpu time spent up to now is 7.59 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -715,13 +701,13 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
-28.8183 -13.3823 -11.3905 -11.3905 -8.3788
|
||||
|
||||
! total energy = -43.10964748 Ry
|
||||
Harris-Foulkes estimate = -43.10964750 Ry
|
||||
Harris-Foulkes estimate = -43.10964751 Ry
|
||||
estimated scf accuracy < 0.00000003 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = -66.74187072 Ry
|
||||
hartree contribution = 34.44852675 Ry
|
||||
hartree contribution = 34.44852674 Ry
|
||||
xc contribution = -9.87974072 Ry
|
||||
ewald contribution = -0.93656279 Ry
|
||||
|
||||
|
|
@ -740,51 +726,61 @@ O 0.000000000 0.000000000 0.000000000 0 0 0
|
|||
|
||||
End of BFGS Geometry Optimization
|
||||
|
||||
Final energy = -43.1096474825 Ry
|
||||
Final energy = -43.1096474843 Ry
|
||||
Begin final coordinates
|
||||
|
||||
ATOMIC_POSITIONS (bohr)
|
||||
C 2.140138724 0.000000000 0.000000000
|
||||
C 2.140138725 0.000000000 0.000000000
|
||||
O 0.000000000 0.000000000 0.000000000 0 0 0
|
||||
End final coordinates
|
||||
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 7.08s CPU time, 7.44s wall time
|
||||
|
||||
init_run : 0.94s CPU
|
||||
electrons : 4.90s CPU ( 5 calls, 0.980 s avg)
|
||||
update_pot : 0.28s CPU ( 4 calls, 0.069 s avg)
|
||||
forces : 0.40s CPU ( 5 calls, 0.080 s avg)
|
||||
init_run : 0.95s CPU 0.96s WALL ( 1 calls)
|
||||
electrons : 5.29s CPU 5.38s WALL ( 5 calls)
|
||||
update_pot : 0.30s CPU 0.31s WALL ( 4 calls)
|
||||
forces : 0.41s CPU 0.41s WALL ( 5 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.01s CPU
|
||||
potinit : 0.04s CPU
|
||||
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.85s CPU ( 31 calls, 0.027 s avg)
|
||||
sum_band : 1.74s CPU ( 31 calls, 0.056 s avg)
|
||||
v_of_rho : 0.57s CPU ( 35 calls, 0.016 s avg)
|
||||
newd : 1.28s CPU ( 35 calls, 0.036 s avg)
|
||||
mix_rho : 0.27s CPU ( 31 calls, 0.009 s avg)
|
||||
c_bands : 1.08s CPU 1.09s WALL ( 31 calls)
|
||||
sum_band : 1.75s CPU 1.77s WALL ( 31 calls)
|
||||
v_of_rho : 0.62s CPU 0.62s WALL ( 35 calls)
|
||||
newd : 1.23s CPU 1.23s WALL ( 35 calls)
|
||||
mix_rho : 0.33s CPU 0.34s WALL ( 31 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.05s CPU ( 63 calls, 0.001 s avg)
|
||||
regterg : 0.79s CPU ( 31 calls, 0.025 s avg)
|
||||
init_us_2 : 0.06s CPU 0.06s WALL ( 63 calls)
|
||||
regterg : 1.02s CPU 1.03s WALL ( 31 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.68s CPU ( 116 calls, 0.006 s avg)
|
||||
s_psi : 0.01s CPU ( 116 calls, 0.000 s avg)
|
||||
g_psi : 0.02s CPU ( 84 calls, 0.000 s avg)
|
||||
rdiaghg : 0.01s CPU ( 110 calls, 0.000 s avg)
|
||||
h_psi : 0.91s CPU 0.92s WALL ( 116 calls)
|
||||
s_psi : 0.01s CPU 0.01s WALL ( 116 calls)
|
||||
g_psi : 0.02s CPU 0.02s WALL ( 84 calls)
|
||||
rdiaghg : 0.02s CPU 0.01s WALL ( 110 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.01s CPU ( 116 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.01s CPU 0.01s WALL ( 116 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.02s CPU ( 167 calls, 0.000 s avg)
|
||||
cft3 : 0.73s CPU ( 282 calls, 0.003 s avg)
|
||||
cft3s : 0.72s CPU ( 757 calls, 0.001 s avg)
|
||||
interpolate : 0.35s CPU ( 66 calls, 0.005 s avg)
|
||||
davcio : 0.00s CPU ( 30 calls, 0.000 s avg)
|
||||
calbec : 0.03s CPU 0.03s WALL ( 167 calls)
|
||||
fft : 1.22s CPU 1.23s WALL ( 313 calls)
|
||||
ffts : 0.15s CPU 0.14s WALL ( 66 calls)
|
||||
fftw : 0.87s CPU 0.88s WALL ( 691 calls)
|
||||
interpolate : 0.49s CPU 0.50s WALL ( 66 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
|
||||
|
||||
PWSCF : 7.54s CPU 7.76s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:25 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
File diff suppressed because it is too large
Load Diff
429
tests/relax2.ref
429
tests/relax2.ref
File diff suppressed because it is too large
Load Diff
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:38: 5
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:43
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
MD5 check sum: bcd8ae23180a2f07cc8655fe7dcd9644
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -58,7 +64,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
|
@ -81,9 +87,9 @@
|
|||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
per-process dynamical memory: 1.6 Mb
|
||||
per-process dynamical memory: 2.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -97,7 +103,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 7.96E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
total energy = -15.79102699 Ry
|
||||
Harris-Foulkes estimate = -15.81240196 Ry
|
||||
|
|
@ -107,7 +113,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 7.97E-04, avg # of iterations = 3.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -15.79405329 Ry
|
||||
Harris-Foulkes estimate = -15.79439099 Ry
|
||||
|
|
@ -127,7 +133,7 @@
|
|||
CG style diagonalization
|
||||
ethr = 8.91E-07, avg # of iterations = 4.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -15.79449443 Ry
|
||||
Harris-Foulkes estimate = -15.79449757 Ry
|
||||
|
|
@ -136,16 +142,8 @@
|
|||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
CG style diagonalization
|
||||
ethr = 9.19E-08, avg # of iterations = 3.9
|
||||
52 2.000000 -2.000000 -2.000000 0.306987E-19 0.131556E-02
|
||||
53 2.000000 2.000000 -2.000000 0.338813E-20 -0.131556E-02
|
||||
54 -2.000000 -2.000000 -2.000000 0.216840E-18 -0.131556E-02
|
||||
55 2.000000 -2.000000 2.000000 -0.613317E-18 -0.131556E-02
|
||||
56 -2.000000 2.000000 -2.000000 -0.613317E-18 0.131556E-02
|
||||
57 2.000000 2.000000 2.000000 0.216840E-18 0.131556E-02
|
||||
58 -2.000000 -2.000000 2.000000 0.338813E-20 0.131556E-02
|
||||
59 -2.000000 2.000000 2.000000 0.306987E-19 -0.131556E-02
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -172,36 +170,43 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.13s CPU time, 0.15s wall time
|
||||
|
||||
init_run : 0.03s CPU
|
||||
electrons : 0.04s CPU
|
||||
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 6 calls, 0.004 s avg)
|
||||
sum_band : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
v_of_rho : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
ccgdiagg : 0.02s CPU ( 12 calls, 0.002 s avg)
|
||||
wfcrot : 0.01s CPU ( 10 calls, 0.001 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
ccgdiagg : 0.01s CPU 0.02s WALL ( 12 calls)
|
||||
wfcrot : 0.01s CPU 0.01s WALL ( 10 calls)
|
||||
|
||||
Called by *cgdiagg:
|
||||
h_psi : 0.02s CPU ( 135 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 10 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.02s WALL ( 135 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 10 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 135 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 135 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 260 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 19 calls, 0.000 s avg)
|
||||
cft3s : 0.02s CPU ( 394 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 260 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
fftw : 0.02s CPU 0.02s WALL ( 394 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 38 calls)
|
||||
|
||||
|
||||
PWSCF : 0.14s CPU 0.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:44 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:38: 5
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:44
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
MD5 check sum: bcd8ae23180a2f07cc8655fe7dcd9644
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -58,7 +64,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
|
@ -82,9 +88,9 @@
|
|||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
per-process dynamical memory: 1.6 Mb
|
||||
per-process dynamical memory: 2.7 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +104,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.93E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -15.79103983 Ry
|
||||
Harris-Foulkes estimate = -15.81239602 Ry
|
||||
|
|
@ -108,7 +114,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.97E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -15.79409517 Ry
|
||||
Harris-Foulkes estimate = -15.79442220 Ry
|
||||
|
|
@ -118,7 +124,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.88E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -15.79447768 Ry
|
||||
Harris-Foulkes estimate = -15.79450039 Ry
|
||||
|
|
@ -128,7 +134,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.93E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -15.79449472 Ry
|
||||
Harris-Foulkes estimate = -15.79449644 Ry
|
||||
|
|
@ -137,16 +143,8 @@
|
|||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.69E-08, avg # of iterations = 2.5
|
||||
52 2.000000 -2.000000 -2.000000 0.752436E-19 0.131550E-02
|
||||
53 2.000000 2.000000 -2.000000 0.355754E-19 -0.131550E-02
|
||||
54 -2.000000 -2.000000 -2.000000 0.000000E+00 -0.131550E-02
|
||||
55 2.000000 -2.000000 2.000000 0.000000E+00 -0.131550E-02
|
||||
56 -2.000000 2.000000 -2.000000 0.000000E+00 0.131550E-02
|
||||
57 2.000000 2.000000 2.000000 0.000000E+00 0.131550E-02
|
||||
58 -2.000000 -2.000000 2.000000 0.355754E-19 0.131550E-02
|
||||
59 -2.000000 2.000000 2.000000 0.752436E-19 -0.131550E-02
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -173,35 +171,42 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.13s CPU time, 0.15s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.03s CPU
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 6 calls, 0.003 s avg)
|
||||
sum_band : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
v_of_rho : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
cegterg : 0.02s CPU ( 12 calls, 0.002 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU ( 35 calls, 0.000 s avg)
|
||||
g_psi : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 31 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.01s WALL ( 35 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 19 calls, 0.000 s avg)
|
||||
cft3s : 0.01s CPU ( 332 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
fftw : 0.02s CPU 0.01s WALL ( 332 calls)
|
||||
|
||||
|
||||
PWSCF : 0.14s CPU 0.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:44 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:38: 5
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:44
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -13,7 +17,6 @@
|
|||
gamma-point specific algorithms are used
|
||||
|
||||
|
||||
|
||||
bravais-lattice index = 2
|
||||
lattice parameter (a_0) = 10.2000 a.u.
|
||||
unit-cell volume = 265.3020 (a.u.)^3
|
||||
|
|
@ -27,14 +30,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -43,6 +47,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
MD5 check sum: bcd8ae23180a2f07cc8655fe7dcd9644
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -61,7 +66,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -84,9 +89,9 @@
|
|||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
per-process dynamical memory: 1.5 Mb
|
||||
per-process dynamical memory: 3.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -94,51 +99,47 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -14.50066620 Ry
|
||||
Harris-Foulkes estimate = -14.62975692 Ry
|
||||
total energy = -14.50066621 Ry
|
||||
Harris-Foulkes estimate = -14.62975694 Ry
|
||||
estimated scf accuracy < 0.33396503 Ry
|
||||
|
||||
iteration # 2 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.17E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -14.51763750 Ry
|
||||
Harris-Foulkes estimate = -14.51965522 Ry
|
||||
Harris-Foulkes estimate = -14.51965523 Ry
|
||||
estimated scf accuracy < 0.01051115 Ry
|
||||
|
||||
iteration # 3 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.31E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -14.51874686 Ry
|
||||
Harris-Foulkes estimate = -14.51870762 Ry
|
||||
estimated scf accuracy < 0.00023474 Ry
|
||||
estimated scf accuracy < 0.00023473 Ry
|
||||
|
||||
iteration # 4 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.93E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -14.51875684 Ry
|
||||
Harris-Foulkes estimate = -14.51875668 Ry
|
||||
total energy = -14.51875682 Ry
|
||||
Harris-Foulkes estimate = -14.51875666 Ry
|
||||
estimated scf accuracy < 0.00000122 Ry
|
||||
|
||||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.53E-08, avg # of iterations = 3.0
|
||||
27 -2.000000 2.000000 -2.000000 -0.613317E-18 0.337727E-02
|
||||
28 2.000000 2.000000 2.000000 -0.130875E-18 0.337727E-02
|
||||
29 -2.000000 -2.000000 2.000000 0.203288E-19 0.337727E-02
|
||||
30 -2.000000 2.000000 2.000000 0.280211E-19 -0.337727E-02
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -146,13 +147,13 @@
|
|||
|
||||
-4.9981 7.2915 7.2915 7.2915
|
||||
|
||||
! total energy = -14.51875788 Ry
|
||||
Harris-Foulkes estimate = -14.51875785 Ry
|
||||
! total energy = -14.51875787 Ry
|
||||
Harris-Foulkes estimate = -14.51875783 Ry
|
||||
estimated scf accuracy < 0.00000006 Ry
|
||||
|
||||
The total energy is the sum of the following terms:
|
||||
|
||||
one-electron contribution = 5.79467242 Ry
|
||||
one-electron contribution = 5.79467243 Ry
|
||||
hartree contribution = 1.63736712 Ry
|
||||
xc contribution = -5.05103885 Ry
|
||||
ewald contribution = -16.89975858 Ry
|
||||
|
|
@ -163,44 +164,51 @@
|
|||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= 415.09
|
||||
0.00282176 0.00000000 0.00000000 415.09 0.00 0.00
|
||||
0.00000000 0.00282176 0.00000000 0.00 415.09 0.00
|
||||
0.00000000 0.00000000 0.00282176 0.00 0.00 415.09
|
||||
0.00282175 0.00000000 0.00000000 415.09 0.00 0.00
|
||||
0.00000000 0.00282175 0.00000000 0.00 415.09 0.00
|
||||
0.00000000 0.00000000 0.00282175 0.00 0.00 415.09
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.12s CPU time, 0.13s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.01s CPU
|
||||
stress : 0.00s CPU
|
||||
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
electrons : 0.01s CPU 0.01s WALL ( 1 calls)
|
||||
stress : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.00s CPU ( 5 calls, 0.001 s avg)
|
||||
sum_band : 0.00s CPU ( 5 calls, 0.001 s avg)
|
||||
v_of_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
c_bands : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 11 calls, 0.000 s avg)
|
||||
regterg : 0.00s CPU ( 5 calls, 0.001 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
|
||||
regterg : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.00s CPU ( 15 calls, 0.000 s avg)
|
||||
g_psi : 0.00s CPU ( 9 calls, 0.000 s avg)
|
||||
rdiaghg : 0.00s CPU ( 14 calls, 0.000 s avg)
|
||||
h_psi : 0.00s CPU 0.00s WALL ( 15 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 9 calls)
|
||||
rdiaghg : 0.00s CPU 0.00s WALL ( 14 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 15 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 15 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 16 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
cft3s : 0.00s CPU ( 74 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 16 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
fftw : 0.00s CPU 0.00s WALL ( 74 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
|
||||
PWSCF : 0.12s CPU 0.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:44 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:38: 6
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:44
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
MD5 check sum: bcd8ae23180a2f07cc8655fe7dcd9644
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -58,7 +64,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 1
|
||||
number of k points= 1
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
||||
|
||||
|
|
@ -81,9 +87,9 @@
|
|||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
per-process dynamical memory: 1.5 Mb
|
||||
per-process dynamical memory: 1.8 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -91,7 +97,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.00E-02, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -14.50066621 Ry
|
||||
Harris-Foulkes estimate = -14.62975694 Ry
|
||||
|
|
@ -101,7 +107,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 4.17E-03, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -14.51763750 Ry
|
||||
Harris-Foulkes estimate = -14.51965523 Ry
|
||||
|
|
@ -111,7 +117,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.31E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -14.51874686 Ry
|
||||
Harris-Foulkes estimate = -14.51870762 Ry
|
||||
|
|
@ -121,7 +127,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.93E-06, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -14.51875682 Ry
|
||||
Harris-Foulkes estimate = -14.51875666 Ry
|
||||
|
|
@ -130,16 +136,8 @@
|
|||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 1.53E-08, avg # of iterations = 3.0
|
||||
52 2.000000 -2.000000 -2.000000 -0.624956E-19 0.337727E-02
|
||||
53 2.000000 2.000000 -2.000000 -0.203288E-19 -0.337727E-02
|
||||
54 -2.000000 -2.000000 -2.000000 0.185085E-18 -0.337727E-02
|
||||
55 2.000000 -2.000000 2.000000 -0.613317E-18 -0.337727E-02
|
||||
56 -2.000000 2.000000 -2.000000 -0.613317E-18 0.337727E-02
|
||||
57 2.000000 2.000000 2.000000 0.185085E-18 0.337727E-02
|
||||
58 -2.000000 -2.000000 2.000000 -0.203288E-19 0.337727E-02
|
||||
59 -2.000000 2.000000 2.000000 -0.624956E-19 -0.337727E-02
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -164,44 +162,51 @@
|
|||
entering subroutine stress ...
|
||||
|
||||
total stress (Ry/bohr**3) (kbar) P= 415.09
|
||||
0.00282176 0.00000000 0.00000000 415.09 0.00 0.00
|
||||
0.00000000 0.00282176 0.00000000 0.00 415.09 0.00
|
||||
0.00000000 0.00000000 0.00282176 0.00 0.00 415.09
|
||||
0.00282175 0.00000000 0.00000000 415.09 0.00 0.00
|
||||
0.00000000 0.00282175 0.00000000 0.00 415.09 0.00
|
||||
0.00000000 0.00000000 0.00282175 0.00 0.00 415.09
|
||||
|
||||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.13s CPU time, 0.14s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.02s CPU
|
||||
stress : 0.00s CPU
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.02s CPU 0.02s WALL ( 1 calls)
|
||||
stress : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.01s CPU ( 5 calls, 0.001 s avg)
|
||||
sum_band : 0.00s CPU ( 5 calls, 0.001 s avg)
|
||||
v_of_rho : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
mix_rho : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
c_bands : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 11 calls, 0.000 s avg)
|
||||
cegterg : 0.01s CPU ( 5 calls, 0.001 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
|
||||
cegterg : 0.01s CPU 0.01s WALL ( 5 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.00s CPU ( 15 calls, 0.000 s avg)
|
||||
g_psi : 0.00s CPU ( 9 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 14 calls, 0.000 s avg)
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 15 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 9 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 14 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 15 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 15 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 16 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
cft3s : 0.01s CPU ( 142 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 5 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 16 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 142 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
||||
|
||||
|
||||
PWSCF : 0.13s CPU 0.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:44 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:38: 6
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:44
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
MD5 check sum: bcd8ae23180a2f07cc8655fe7dcd9644
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -58,7 +64,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( -0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 -0.2500000 0.7500000), wk = 1.5000000
|
||||
|
|
@ -82,9 +88,9 @@
|
|||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
per-process dynamical memory: 1.6 Mb
|
||||
per-process dynamical memory: 2.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +104,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.93E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -15.79103983 Ry
|
||||
Harris-Foulkes estimate = -15.81239602 Ry
|
||||
|
|
@ -118,7 +124,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.88E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -15.79447768 Ry
|
||||
Harris-Foulkes estimate = -15.79450039 Ry
|
||||
|
|
@ -128,7 +134,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.93E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -15.79449472 Ry
|
||||
Harris-Foulkes estimate = -15.79449644 Ry
|
||||
|
|
@ -137,14 +143,6 @@
|
|||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.69E-08, avg # of iterations = 2.5
|
||||
52 2.000000 -2.000000 -2.000000 -0.280475E-19 0.131550E-02
|
||||
53 2.000000 2.000000 -2.000000 0.282178E-19 -0.131550E-02
|
||||
54 -2.000000 -2.000000 -2.000000 0.189735E-18 -0.131550E-02
|
||||
55 2.000000 -2.000000 2.000000 0.000000E+00 -0.131550E-02
|
||||
56 -2.000000 2.000000 -2.000000 0.000000E+00 0.131550E-02
|
||||
57 2.000000 2.000000 2.000000 0.189735E-18 0.131550E-02
|
||||
58 -2.000000 -2.000000 2.000000 0.282178E-19 0.131550E-02
|
||||
59 -2.000000 2.000000 2.000000 -0.280475E-19 -0.131550E-02
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
|
|
@ -173,36 +171,43 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.14s CPU time, 0.15s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.03s CPU
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 6 calls, 0.003 s avg)
|
||||
sum_band : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
v_of_rho : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
cegterg : 0.02s CPU ( 12 calls, 0.002 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 35 calls, 0.000 s avg)
|
||||
g_psi : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 31 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.01s WALL ( 35 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 19 calls, 0.000 s avg)
|
||||
cft3s : 0.02s CPU ( 332 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 332 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 38 calls)
|
||||
|
||||
|
||||
PWSCF : 0.14s CPU 0.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:44 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:38: 7
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:44
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 TF mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
MD5 check sum: bcd8ae23180a2f07cc8655fe7dcd9644
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -58,7 +64,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
|
@ -84,7 +90,7 @@
|
|||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
|
||||
per-process dynamical memory: 1.6 Mb
|
||||
per-process dynamical memory: 2.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -118,7 +124,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.02E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -15.79440237 Ry
|
||||
Harris-Foulkes estimate = -15.79427581 Ry
|
||||
|
|
@ -137,16 +143,8 @@
|
|||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.67E-07, avg # of iterations = 2.0
|
||||
52 2.000000 -2.000000 -2.000000 0.111186E-18 0.131672E-02
|
||||
53 2.000000 2.000000 -2.000000 0.474338E-19 -0.131672E-02
|
||||
54 -2.000000 -2.000000 -2.000000 0.000000E+00 -0.131672E-02
|
||||
55 2.000000 -2.000000 2.000000 0.122663E-17 -0.131672E-02
|
||||
56 -2.000000 2.000000 -2.000000 0.122663E-17 0.131672E-02
|
||||
57 2.000000 2.000000 2.000000 0.000000E+00 0.131672E-02
|
||||
58 -2.000000 -2.000000 2.000000 0.474338E-19 0.131672E-02
|
||||
59 -2.000000 2.000000 2.000000 0.111186E-18 -0.131672E-02
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -173,36 +171,43 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.14s CPU time, 0.15s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.03s CPU
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 6 calls, 0.003 s avg)
|
||||
sum_band : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
v_of_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
cegterg : 0.02s CPU ( 12 calls, 0.001 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 35 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 31 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.01s WALL ( 35 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 19 calls, 0.000 s avg)
|
||||
cft3s : 0.02s CPU ( 314 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 314 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 38 calls)
|
||||
|
||||
|
||||
PWSCF : 0.13s CPU 0.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:45 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:38: 6
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:45
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.5000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
MD5 check sum: bcd8ae23180a2f07cc8655fe7dcd9644
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -58,7 +64,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
|
@ -82,9 +88,9 @@
|
|||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.04 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
per-process dynamical memory: 1.6 Mb
|
||||
per-process dynamical memory: 2.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +104,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.93E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -15.79489969 Ry
|
||||
Harris-Foulkes estimate = -15.81239602 Ry
|
||||
|
|
@ -108,7 +114,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.97E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -15.79349406 Ry
|
||||
Harris-Foulkes estimate = -15.79658879 Ry
|
||||
|
|
@ -118,7 +124,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 1.34E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -15.79439218 Ry
|
||||
Harris-Foulkes estimate = -15.79448550 Ry
|
||||
|
|
@ -128,7 +134,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.10E-06, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -15.79448657 Ry
|
||||
Harris-Foulkes estimate = -15.79451397 Ry
|
||||
|
|
@ -138,7 +144,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 6.56E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -15.79449527 Ry
|
||||
Harris-Foulkes estimate = -15.79449622 Ry
|
||||
|
|
@ -147,16 +153,8 @@
|
|||
iteration # 6 ecut= 12.00 Ry beta=0.50
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.83E-08, avg # of iterations = 2.0
|
||||
52 2.000000 -2.000000 -2.000000 0.486786E-20 0.131550E-02
|
||||
53 2.000000 2.000000 -2.000000 -0.497092E-19 -0.131550E-02
|
||||
54 -2.000000 -2.000000 -2.000000 -0.230393E-18 -0.131550E-02
|
||||
55 2.000000 -2.000000 2.000000 0.000000E+00 -0.131550E-02
|
||||
56 -2.000000 2.000000 -2.000000 0.000000E+00 0.131550E-02
|
||||
57 2.000000 2.000000 2.000000 -0.230393E-18 0.131550E-02
|
||||
58 -2.000000 -2.000000 2.000000 -0.497092E-19 0.131550E-02
|
||||
59 -2.000000 2.000000 2.000000 0.486786E-20 -0.131550E-02
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -183,36 +181,43 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.14s CPU time, 0.15s wall time
|
||||
|
||||
init_run : 0.03s CPU
|
||||
electrons : 0.04s CPU
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 7 calls, 0.003 s avg)
|
||||
sum_band : 0.01s CPU ( 7 calls, 0.001 s avg)
|
||||
v_of_rho : 0.00s CPU ( 7 calls, 0.001 s avg)
|
||||
mix_rho : 0.00s CPU ( 7 calls, 0.000 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 7 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 7 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 30 calls, 0.000 s avg)
|
||||
cegterg : 0.02s CPU ( 14 calls, 0.002 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 30 calls)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 14 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 41 calls, 0.001 s avg)
|
||||
g_psi : 0.00s CPU ( 25 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 37 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.02s WALL ( 41 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 37 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 41 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 41 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 41 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 22 calls, 0.000 s avg)
|
||||
cft3s : 0.02s CPU ( 378 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 44 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 41 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 29 calls)
|
||||
fftw : 0.02s CPU 0.02s WALL ( 378 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 44 calls)
|
||||
|
||||
|
||||
PWSCF : 0.14s CPU 0.16s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:45 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:38: 7
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:45
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 local-TF mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
MD5 check sum: bcd8ae23180a2f07cc8655fe7dcd9644
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -58,7 +64,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
|
@ -82,9 +88,9 @@
|
|||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
per-process dynamical memory: 1.6 Mb
|
||||
per-process dynamical memory: 2.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +104,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.93E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -15.79817978 Ry
|
||||
Harris-Foulkes estimate = -15.81239602 Ry
|
||||
|
|
@ -108,7 +114,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.97E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -15.79291034 Ry
|
||||
Harris-Foulkes estimate = -15.79905526 Ry
|
||||
|
|
@ -118,7 +124,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.00E-04, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -15.79439619 Ry
|
||||
Harris-Foulkes estimate = -15.79436236 Ry
|
||||
|
|
@ -137,16 +143,8 @@
|
|||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 2.65E-07, avg # of iterations = 1.5
|
||||
52 2.000000 -2.000000 -2.000000 -0.263535E-19 0.131656E-02
|
||||
53 2.000000 2.000000 -2.000000 -0.508220E-19 -0.131656E-02
|
||||
54 -2.000000 -2.000000 -2.000000 0.135525E-19 -0.131656E-02
|
||||
55 2.000000 -2.000000 2.000000 -0.613317E-18 -0.131656E-02
|
||||
56 -2.000000 2.000000 -2.000000 -0.613317E-18 0.131656E-02
|
||||
57 2.000000 2.000000 2.000000 0.135525E-19 0.131656E-02
|
||||
58 -2.000000 -2.000000 2.000000 -0.508220E-19 0.131656E-02
|
||||
59 -2.000000 2.000000 2.000000 -0.263535E-19 -0.131656E-02
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -173,36 +171,44 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.15s CPU time, 0.16s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.04s CPU
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.04s CPU 0.04s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 6 calls, 0.003 s avg)
|
||||
sum_band : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
v_of_rho : 0.00s CPU ( 6 calls, 0.001 s avg)
|
||||
mix_rho : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
cegterg : 0.02s CPU ( 12 calls, 0.001 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 35 calls, 0.000 s avg)
|
||||
g_psi : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 31 calls, 0.000 s avg)
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 19 calls, 0.000 s avg)
|
||||
cft3s : 0.02s CPU ( 380 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
ffts : 0.00s CPU 0.00s WALL ( 66 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 314 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 38 calls)
|
||||
|
||||
|
||||
PWSCF : 0.15s CPU 0.16s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:45 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:38: 7
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:45
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 4 plain mixing
|
||||
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.pz-vbc.UPF
|
||||
MD5 check sum: bcd8ae23180a2f07cc8655fe7dcd9644
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
Generated by new atomic code, or converted to UPF format
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -58,7 +64,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
|
@ -82,9 +88,9 @@
|
|||
starting charge 7.99901, renormalised to 8.00000
|
||||
Starting wfc are 8 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.05 secs
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
|
||||
per-process dynamical memory: 1.6 Mb
|
||||
per-process dynamical memory: 2.6 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +104,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.93E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
|
||||
total energy = -15.79103983 Ry
|
||||
Harris-Foulkes estimate = -15.81239602 Ry
|
||||
|
|
@ -118,7 +124,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 2.88E-05, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
total energy = -15.79447768 Ry
|
||||
Harris-Foulkes estimate = -15.79450039 Ry
|
||||
|
|
@ -128,7 +134,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.93E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -15.79449472 Ry
|
||||
Harris-Foulkes estimate = -15.79449644 Ry
|
||||
|
|
@ -137,16 +143,8 @@
|
|||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 5.69E-08, avg # of iterations = 2.5
|
||||
52 2.000000 -2.000000 -2.000000 0.752436E-19 0.131550E-02
|
||||
53 2.000000 2.000000 -2.000000 0.355754E-19 -0.131550E-02
|
||||
54 -2.000000 -2.000000 -2.000000 0.000000E+00 -0.131550E-02
|
||||
55 2.000000 -2.000000 2.000000 0.000000E+00 -0.131550E-02
|
||||
56 -2.000000 2.000000 -2.000000 0.000000E+00 0.131550E-02
|
||||
57 2.000000 2.000000 2.000000 0.000000E+00 0.131550E-02
|
||||
58 -2.000000 -2.000000 2.000000 0.355754E-19 0.131550E-02
|
||||
59 -2.000000 2.000000 2.000000 0.752436E-19 -0.131550E-02
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -173,36 +171,43 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.14s CPU time, 0.15s wall time
|
||||
|
||||
init_run : 0.02s CPU
|
||||
electrons : 0.03s CPU
|
||||
init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 6 calls, 0.004 s avg)
|
||||
sum_band : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
v_of_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
v_of_rho : 0.01s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 26 calls, 0.000 s avg)
|
||||
cegterg : 0.02s CPU ( 12 calls, 0.001 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 26 calls)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.01s CPU ( 35 calls, 0.000 s avg)
|
||||
g_psi : 0.00s CPU ( 21 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 31 calls, 0.000 s avg)
|
||||
h_psi : 0.01s CPU 0.01s WALL ( 35 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 21 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 31 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 35 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 19 calls, 0.000 s avg)
|
||||
cft3s : 0.01s CPU ( 332 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 38 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 35 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 25 calls)
|
||||
fftw : 0.01s CPU 0.01s WALL ( 332 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 38 calls)
|
||||
|
||||
|
||||
PWSCF : 0.14s CPU 0.15s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:45 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
|
|
@ -1,10 +1,14 @@
|
|||
|
||||
Program PWSCF v.4.1a starts ...
|
||||
Today is 11Jul2009 at 9:38: 7
|
||||
Program PWSCF v.4.2 starts on 30Aug2010 at 7:45:45
|
||||
|
||||
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
||||
This program is part of the open-source Quantum ESPRESSO suite
|
||||
for quantum simulation of materials; please cite
|
||||
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
|
||||
URL http://www.quantum-espresso.org",
|
||||
in publications or presentations arising from this work. More details at
|
||||
http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO
|
||||
|
||||
Current dimensions of program pwscf are:
|
||||
Current dimensions of program PWSCF are:
|
||||
Max number of different atomic species (ntypx) = 10
|
||||
Max number of k-points (npk) = 40000
|
||||
Max angular momentum in pseudopotentials (lmaxx) = 3
|
||||
|
|
@ -24,14 +28,15 @@
|
|||
mixing beta = 0.7000
|
||||
number of iterations used = 8 plain mixing
|
||||
Exchange-correlation = 'PZ' (1100)
|
||||
EXX-fraction = 0.00
|
||||
|
||||
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
||||
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
||||
|
||||
crystal axes: (cart. coord. in units of a_0)
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
a(1) = ( -0.500000 0.000000 0.500000 )
|
||||
a(2) = ( 0.000000 0.500000 0.500000 )
|
||||
a(3) = ( -0.500000 0.500000 0.000000 )
|
||||
|
||||
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
||||
b(1) = ( -1.000000 -1.000000 1.000000 )
|
||||
|
|
@ -40,6 +45,7 @@
|
|||
|
||||
|
||||
PseudoPot. # 1 for Si read from file Si.bhs
|
||||
MD5 check sum: a27a73b327aba9ec6bb45d294069e23f
|
||||
Pseudo is Norm-conserving, Zval = 4.0
|
||||
From published tables, or generated by old fitcar code (analytical format)
|
||||
Using radial grid of 431 points, 2 beta functions with:
|
||||
|
|
@ -58,7 +64,7 @@
|
|||
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
||||
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
||||
|
||||
number of k points= 2
|
||||
number of k points= 2
|
||||
cart. coord. in units 2pi/a_0
|
||||
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
||||
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
||||
|
|
@ -82,9 +88,9 @@
|
|||
starting charge 7.99900, renormalised to 8.00000
|
||||
Starting wfc are 18 atomic wfcs
|
||||
|
||||
total cpu time spent up to now is 0.06 secs
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
|
||||
per-process dynamical memory: 1.7 Mb
|
||||
per-process dynamical memory: 2.9 Mb
|
||||
|
||||
Self-consistent Calculation
|
||||
|
||||
|
|
@ -98,7 +104,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.98E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -15.83638829 Ry
|
||||
Harris-Foulkes estimate = -15.85759061 Ry
|
||||
|
|
@ -108,7 +114,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 8.09E-04, avg # of iterations = 1.0
|
||||
|
||||
total cpu time spent up to now is 0.07 secs
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
|
||||
total energy = -15.83927737 Ry
|
||||
Harris-Foulkes estimate = -15.83963442 Ry
|
||||
|
|
@ -118,7 +124,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 3.04E-05, avg # of iterations = 2.5
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.10 secs
|
||||
|
||||
total energy = -15.83975361 Ry
|
||||
Harris-Foulkes estimate = -15.83977489 Ry
|
||||
|
|
@ -128,7 +134,7 @@
|
|||
Davidson diagonalization with overlap
|
||||
ethr = 7.66E-07, avg # of iterations = 2.0
|
||||
|
||||
total cpu time spent up to now is 0.08 secs
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
|
||||
total energy = -15.83976433 Ry
|
||||
Harris-Foulkes estimate = -15.83976583 Ry
|
||||
|
|
@ -137,16 +143,8 @@
|
|||
iteration # 5 ecut= 12.00 Ry beta=0.70
|
||||
Davidson diagonalization with overlap
|
||||
ethr = 4.92E-08, avg # of iterations = 2.5
|
||||
52 2.000000 -2.000000 -2.000000 -0.243335E-19 0.133667E-02
|
||||
53 2.000000 2.000000 -2.000000 0.875101E-19 -0.133667E-02
|
||||
54 -2.000000 -2.000000 -2.000000 0.859657E-19 -0.133667E-02
|
||||
55 2.000000 -2.000000 2.000000 0.000000E+00 -0.133667E-02
|
||||
56 -2.000000 2.000000 -2.000000 0.000000E+00 0.133667E-02
|
||||
57 2.000000 2.000000 2.000000 0.859657E-19 0.133667E-02
|
||||
58 -2.000000 -2.000000 2.000000 0.875101E-19 0.133667E-02
|
||||
59 -2.000000 2.000000 2.000000 -0.243335E-19 -0.133667E-02
|
||||
|
||||
total cpu time spent up to now is 0.09 secs
|
||||
total cpu time spent up to now is 0.11 secs
|
||||
|
||||
End of self-consistent calculation
|
||||
|
||||
|
|
@ -182,37 +180,44 @@
|
|||
|
||||
Writing output data file pwscf.save
|
||||
|
||||
PWSCF : 0.15s CPU time, 0.16s wall time
|
||||
|
||||
init_run : 0.03s CPU
|
||||
electrons : 0.03s CPU
|
||||
stress : 0.00s CPU
|
||||
init_run : 0.03s CPU 0.04s WALL ( 1 calls)
|
||||
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
|
||||
stress : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by init_run:
|
||||
wfcinit : 0.00s CPU
|
||||
potinit : 0.00s CPU
|
||||
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
||||
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
||||
|
||||
Called by electrons:
|
||||
c_bands : 0.02s CPU ( 6 calls, 0.003 s avg)
|
||||
sum_band : 0.01s CPU ( 6 calls, 0.001 s avg)
|
||||
v_of_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
||||
c_bands : 0.02s CPU 0.02s WALL ( 6 calls)
|
||||
sum_band : 0.01s CPU 0.01s WALL ( 6 calls)
|
||||
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
||||
|
||||
Called by c_bands:
|
||||
init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg)
|
||||
cegterg : 0.02s CPU ( 12 calls, 0.002 s avg)
|
||||
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
|
||||
cegterg : 0.02s CPU 0.02s WALL ( 12 calls)
|
||||
|
||||
Called by *egterg:
|
||||
h_psi : 0.02s CPU ( 36 calls, 0.000 s avg)
|
||||
g_psi : 0.00s CPU ( 22 calls, 0.000 s avg)
|
||||
cdiaghg : 0.00s CPU ( 32 calls, 0.000 s avg)
|
||||
h_psi : 0.02s CPU 0.02s WALL ( 36 calls)
|
||||
g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
|
||||
cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
|
||||
|
||||
Called by h_psi:
|
||||
add_vuspsi : 0.00s CPU ( 36 calls, 0.000 s avg)
|
||||
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
|
||||
|
||||
General routines
|
||||
calbec : 0.00s CPU ( 38 calls, 0.000 s avg)
|
||||
cft3 : 0.00s CPU ( 22 calls, 0.000 s avg)
|
||||
cft3s : 0.02s CPU ( 360 calls, 0.000 s avg)
|
||||
davcio : 0.00s CPU ( 40 calls, 0.000 s avg)
|
||||
calbec : 0.00s CPU 0.00s WALL ( 38 calls)
|
||||
fft : 0.00s CPU 0.00s WALL ( 28 calls)
|
||||
fftw : 0.02s CPU 0.01s WALL ( 360 calls)
|
||||
davcio : 0.00s CPU 0.00s WALL ( 40 calls)
|
||||
|
||||
|
||||
PWSCF : 0.15s CPU 0.18s WALL
|
||||
|
||||
|
||||
This run was terminated on: 7:45:45 30Aug2010
|
||||
|
||||
=------------------------------------------------------------------------------=
|
||||
JOB DONE.
|
||||
=------------------------------------------------------------------------------=
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show More
Loading…
Reference in New Issue