mirror of https://gitlab.com/QEF/q-e.git
1798 lines
64 KiB
Plaintext
1798 lines
64 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:22
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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/quote
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Serial version
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Reading input from relax2-bfgs_ndim3.in
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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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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 109 109 37 6689 6689 1411
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bravais-lattice index = 6
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lattice parameter (alat) = 5.3033 a.u.
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unit-cell volume = 1193.2421 (a.u.)^3
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number of atoms/cell = 7
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number of atomic types = 1
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number of electrons = 21.00
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number of Kohn-Sham states= 15
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.3000
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number of iterations used = 8 plain mixing
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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nstep = 50
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celldm(1)= 5.303300 celldm(2)= 0.000000 celldm(3)= 8.000000
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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 alat)
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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 8.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 0.125000 )
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PseudoPot. # 1 for Al read from file:
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/home/giannozz/trunk/espresso/test-suite/..//pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Al 3.00 1.00000 Al( 1.00)
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16 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.5000000 0.5000000 -2.1213200 )
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2 Al tau( 2) = ( 0.0000000 0.0000000 -1.4142130 )
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3 Al tau( 3) = ( 0.5000000 0.5000000 -0.7071070 )
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4 Al tau( 4) = ( 0.0000000 0.0000000 0.0000000 )
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5 Al tau( 5) = ( 0.5000000 0.5000000 0.7071070 )
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6 Al tau( 6) = ( 0.0000000 0.0000000 1.4142130 )
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7 Al tau( 7) = ( 0.5000000 0.5000000 2.1213200 )
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number of k points= 3 Methfessel-Paxton smearing, width (Ry)= 0.0500
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.0000000), wk = 0.5000000
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k( 2) = ( 0.1250000 0.3750000 0.0000000), wk = 1.0000000
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k( 3) = ( 0.3750000 0.3750000 0.0000000), wk = 0.5000000
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Dense grid: 6689 G-vectors FFT dimensions: ( 12, 12, 96)
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Estimated max dynamical RAM per process > 6.60 MB
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000275
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starting charge 20.98560, renormalised to 21.00000
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negative rho (up, down): 2.756E-04 0.000E+00
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Starting wfc are 28 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 3.8 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.0
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negative rho (up, down): 1.871E-04 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -28.85221141 Ry
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Harris-Foulkes estimate = -29.29340698 Ry
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estimated scf accuracy < 0.92873941 Ry
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iteration # 2 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.42E-03, avg # of iterations = 4.0
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total cpu time spent up to now is 0.3 secs
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total energy = -27.68024365 Ry
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Harris-Foulkes estimate = -30.53400996 Ry
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estimated scf accuracy < 39.10561646 Ry
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iteration # 3 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.42E-03, avg # of iterations = 4.7
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total cpu time spent up to now is 0.5 secs
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total energy = -29.21379581 Ry
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Harris-Foulkes estimate = -29.23657710 Ry
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estimated scf accuracy < 0.23755208 Ry
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iteration # 4 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.13E-03, avg # of iterations = 1.3
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total cpu time spent up to now is 0.5 secs
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total energy = -29.21561639 Ry
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Harris-Foulkes estimate = -29.22399168 Ry
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estimated scf accuracy < 0.04594646 Ry
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iteration # 5 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 2.19E-04, avg # of iterations = 3.0
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total cpu time spent up to now is 0.6 secs
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total energy = -29.21943300 Ry
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Harris-Foulkes estimate = -29.22031634 Ry
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estimated scf accuracy < 0.00650836 Ry
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iteration # 6 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.10E-05, avg # of iterations = 2.3
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total cpu time spent up to now is 0.7 secs
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total energy = -29.21991273 Ry
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Harris-Foulkes estimate = -29.21994391 Ry
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estimated scf accuracy < 0.00082029 Ry
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iteration # 7 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.91E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 0.8 secs
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total energy = -29.21995477 Ry
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Harris-Foulkes estimate = -29.21996819 Ry
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estimated scf accuracy < 0.00009068 Ry
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iteration # 8 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.32E-07, avg # of iterations = 2.3
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total cpu time spent up to now is 0.8 secs
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total energy = -29.21995746 Ry
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Harris-Foulkes estimate = -29.21996109 Ry
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estimated scf accuracy < 0.00002386 Ry
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iteration # 9 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.14E-07, avg # of iterations = 3.0
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total cpu time spent up to now is 0.9 secs
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total energy = -29.21995993 Ry
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Harris-Foulkes estimate = -29.21996102 Ry
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estimated scf accuracy < 0.00000885 Ry
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iteration # 10 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 4.21E-08, avg # of iterations = 1.3
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total cpu time spent up to now is 1.0 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
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-7.0790 -6.5552 -5.7174 -4.5663 -3.1472 -1.4538 0.5130 1.7884
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4.3697 5.5244 5.9953 6.2181 6.7546 7.2250 7.4961
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7555 -4.2392 -3.4161 -2.2857 -0.8947 -0.2551 0.2238 0.8005
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1.0422 2.1352 2.7201 3.5256 3.8934 5.1677 6.5172
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.4879 -1.9832 -1.1752 -0.0657 1.2961 1.3317 1.7993 2.5504
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2.7201 2.8086 3.4481 3.5987 4.1260 4.9120 4.9357
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the Fermi energy is 3.4732 ev
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! total energy = -29.21996046 Ry
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Harris-Foulkes estimate = -29.21996045 Ry
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estimated scf accuracy < 0.00000006 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -182.01447362 Ry
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hartree contribution = 97.75031136 Ry
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xc contribution = -11.20681610 Ry
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ewald contribution = 66.25386160 Ry
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smearing contrib. (-TS) = -0.00284369 Ry
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convergence has been achieved in 10 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.01016766
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00112981
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atom 3 type 1 force = 0.00000000 0.00000000 0.00255994
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atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 5 type 1 force = 0.00000000 0.00000000 -0.00255994
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atom 6 type 1 force = 0.00000000 0.00000000 0.00112981
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atom 7 type 1 force = 0.00000000 0.00000000 -0.01016766
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Total force = 0.014914 Total SCF correction = 0.000168
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BFGS Geometry Optimization
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number of scf cycles = 1
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number of bfgs steps = 0
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energy new = -29.2199604576 Ry
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new trust radius = 0.0101676599 bohr
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new conv_thr = 0.0000010000 Ry
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ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.119402767
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Al 0.000000000 0.000000000 -1.414426039
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Al 0.500000000 0.500000000 -0.706624293
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.706624293
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Al 0.000000000 0.000000000 1.414426039
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Al 0.500000000 0.500000000 2.119402767
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Writing output data file pwscf.save
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Check: negative starting charge= -0.000275
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.000280
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negative rho (up, down): 1.796E-06 0.000E+00
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total cpu time spent up to now is 1.1 secs
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per-process dynamical memory: 4.2 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.7
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 8.91E-08, avg # of iterations = 1.7
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negative rho (up, down): 2.938E-07 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -29.22016915 Ry
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Harris-Foulkes estimate = -29.22017685 Ry
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estimated scf accuracy < 0.00001795 Ry
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iteration # 2 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 8.55E-08, avg # of iterations = 3.0
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negative rho (up, down): 2.340E-07 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -29.22015873 Ry
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Harris-Foulkes estimate = -29.22018648 Ry
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estimated scf accuracy < 0.00032230 Ry
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iteration # 3 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 8.55E-08, avg # of iterations = 2.7
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negative rho (up, down): 1.745E-08 0.000E+00
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total cpu time spent up to now is 1.4 secs
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total energy = -29.22017348 Ry
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Harris-Foulkes estimate = -29.22017434 Ry
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estimated scf accuracy < 0.00000820 Ry
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iteration # 4 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 3.90E-08, avg # of iterations = 1.7
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total cpu time spent up to now is 1.5 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
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-7.0832 -6.5613 -5.7280 -4.5713 -3.1447 -1.4506 0.5179 1.7934
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4.3762 5.5200 5.9886 6.2250 6.7423 7.2250 7.5044
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k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
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-4.7597 -4.2453 -3.4267 -2.2908 -0.8925 -0.2593 0.2175 0.8035
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1.0315 2.1297 2.7248 3.5278 3.8975 5.1712 6.5234
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k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
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-2.4921 -1.9894 -1.1859 -0.0711 1.2980 1.3273 1.7928 2.5386
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2.7158 2.8082 3.4451 3.5925 4.1166 4.9148 4.9401
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the Fermi energy is 3.4729 ev
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! total energy = -29.22017348 Ry
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Harris-Foulkes estimate = -29.22017405 Ry
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estimated scf accuracy < 0.00000088 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -182.38014433 Ry
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hartree contribution = 97.93262330 Ry
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xc contribution = -11.20947569 Ry
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ewald contribution = 66.43971617 Ry
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smearing contrib. (-TS) = -0.00289294 Ry
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convergence has been achieved in 4 iterations
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00000000 0.00000000 0.00950897
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atom 2 type 1 force = 0.00000000 0.00000000 -0.00037957
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atom 3 type 1 force = 0.00000000 0.00000000 0.00216631
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atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
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atom 5 type 1 force = 0.00000000 0.00000000 -0.00216631
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atom 6 type 1 force = 0.00000000 0.00000000 0.00037957
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atom 7 type 1 force = 0.00000000 0.00000000 -0.00950897
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Total force = 0.013803 Total SCF correction = 0.001183
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number of scf cycles = 2
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number of bfgs steps = 1
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energy old = -29.2199604576 Ry
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energy new = -29.2201734801 Ry
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CASE: energy _new < energy _old
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WARNING: bfgs curvature condition failed, Theta= 0.867
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new trust radius = 0.0111844259 bohr
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new conv_thr = 0.0000000213 Ry
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ATOMIC_POSITIONS (alat)
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Al 0.500000000 0.500000000 -2.117293811
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Al 0.000000000 0.000000000 -1.414515906
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Al 0.500000000 0.500000000 -0.706141922
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Al 0.000000000 0.000000000 0.000000000
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Al 0.500000000 0.500000000 0.706141922
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Al 0.000000000 0.000000000 1.414515906
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Al 0.500000000 0.500000000 2.117293811
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Writing output data file pwscf.save
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Check: negative starting charge= -0.000280
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NEW-OLD atomic charge density approx. for the potential
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Check: negative starting charge= -0.000284
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negative rho (up, down): 2.256E-06 0.000E+00
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total cpu time spent up to now is 1.6 secs
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per-process dynamical memory: 4.3 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 1.00E-06, avg # of iterations = 2.7
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 9.26E-08, avg # of iterations = 2.3
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negative rho (up, down): 3.918E-07 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -29.22038406 Ry
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Harris-Foulkes estimate = -29.22039272 Ry
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estimated scf accuracy < 0.00002036 Ry
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iteration # 2 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 9.69E-08, avg # of iterations = 2.3
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negative rho (up, down): 1.368E-07 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -29.22038652 Ry
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Harris-Foulkes estimate = -29.22039108 Ry
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estimated scf accuracy < 0.00001749 Ry
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iteration # 3 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 8.33E-08, avg # of iterations = 2.0
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negative rho (up, down): 5.867E-08 0.000E+00
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total cpu time spent up to now is 1.9 secs
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total energy = -29.22038766 Ry
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Harris-Foulkes estimate = -29.22038972 Ry
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estimated scf accuracy < 0.00001565 Ry
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iteration # 4 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 7.45E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 2.0 secs
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total energy = -29.22038868 Ry
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Harris-Foulkes estimate = -29.22038958 Ry
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estimated scf accuracy < 0.00001153 Ry
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iteration # 5 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
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ethr = 5.49E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 2.1 secs
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total energy = -29.22038917 Ry
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Harris-Foulkes estimate = -29.22038912 Ry
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estimated scf accuracy < 0.00000014 Ry
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iteration # 6 ecut= 12.00 Ry beta= 0.30
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Davidson diagonalization with overlap
|
|
ethr = 6.89E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -29.22038920 Ry
|
|
Harris-Foulkes estimate = -29.22038922 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.89E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -29.22038922 Ry
|
|
Harris-Foulkes estimate = -29.22038923 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.68E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 2.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.0896 -6.5688 -5.7404 -4.5779 -3.1444 -1.4492 0.5214 1.7970
|
|
4.3816 5.5134 5.9805 6.2306 6.7280 7.2215 7.5045
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.7661 -4.2528 -3.4392 -2.2976 -0.8925 -0.2658 0.2100 0.8047
|
|
1.0187 2.1225 2.7280 3.5277 3.9002 5.1730 6.5286
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.4986 -1.9970 -1.1987 -0.0781 1.2976 1.3208 1.7849 2.5247
|
|
2.7093 2.8061 3.4409 3.5844 4.1053 4.9152 4.9430
|
|
|
|
the Fermi energy is 3.4709 ev
|
|
|
|
! total energy = -29.22038922 Ry
|
|
Harris-Foulkes estimate = -29.22038922 Ry
|
|
estimated scf accuracy < 3.3E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -182.79245199 Ry
|
|
hartree contribution = 98.13508460 Ry
|
|
xc contribution = -11.21234049 Ry
|
|
ewald contribution = 66.65226020 Ry
|
|
smearing contrib. (-TS) = -0.00294154 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00879699
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00033910
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00192428
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00192428
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00033910
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00879699
|
|
|
|
Total force = 0.012744 Total SCF correction = 0.000030
|
|
|
|
number of scf cycles = 3
|
|
number of bfgs steps = 2
|
|
|
|
energy old = -29.2201734801 Ry
|
|
energy new = -29.2203892203 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0167766388 bohr
|
|
new conv_thr = 0.0000000216 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.114130378
|
|
Al 0.000000000 0.000000000 -1.414217158
|
|
Al 0.500000000 0.500000000 -0.705465192
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.705465192
|
|
Al 0.000000000 0.000000000 1.414217158
|
|
Al 0.500000000 0.500000000 2.114130378
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000284
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000288
|
|
|
|
negative rho (up, down): 7.160E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
per-process dynamical memory: 4.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 2.560E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -29.22067766 Ry
|
|
Harris-Foulkes estimate = -29.22068861 Ry
|
|
estimated scf accuracy < 0.00002785 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.33E-07, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 1.119E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -29.22068044 Ry
|
|
Harris-Foulkes estimate = -29.22068574 Ry
|
|
estimated scf accuracy < 0.00001969 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.38E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 6.663E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.6 secs
|
|
|
|
total energy = -29.22068060 Ry
|
|
Harris-Foulkes estimate = -29.22068546 Ry
|
|
estimated scf accuracy < 0.00004450 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.38E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 1.284E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -29.22068318 Ry
|
|
Harris-Foulkes estimate = -29.22068426 Ry
|
|
estimated scf accuracy < 0.00001283 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.11E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -29.22068383 Ry
|
|
Harris-Foulkes estimate = -29.22068373 Ry
|
|
estimated scf accuracy < 0.00000028 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.34E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -29.22068388 Ry
|
|
Harris-Foulkes estimate = -29.22068389 Ry
|
|
estimated scf accuracy < 0.00000017 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.31E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -29.22068390 Ry
|
|
Harris-Foulkes estimate = -29.22068391 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.98E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.0991 -6.5806 -5.7564 -4.5861 -3.1436 -1.4458 0.5278 1.8036
|
|
4.3913 5.5035 5.9676 6.2398 6.7096 7.2166 7.5080
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.7756 -4.2646 -3.4553 -2.3061 -0.8922 -0.2753 0.1980 0.8077
|
|
1.0024 2.1134 2.7338 3.5281 3.9055 5.1767 6.5378
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5081 -2.0089 -1.2150 -0.0870 1.2974 1.3111 1.7724 2.5069
|
|
2.6996 2.8032 3.4348 3.5743 4.0909 4.9159 4.9486
|
|
|
|
the Fermi energy is 3.4686 ev
|
|
|
|
! total energy = -29.22068390 Ry
|
|
Harris-Foulkes estimate = -29.22068390 Ry
|
|
estimated scf accuracy < 4.7E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -183.47027957 Ry
|
|
hartree contribution = 98.47097274 Ry
|
|
xc contribution = -11.21673406 Ry
|
|
ewald contribution = 66.99835068 Ry
|
|
smearing contrib. (-TS) = -0.00299370 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00786442
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00120162
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00159525
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00159525
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00120162
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00786442
|
|
|
|
Total force = 0.011475 Total SCF correction = 0.000120
|
|
|
|
number of scf cycles = 4
|
|
number of bfgs steps = 3
|
|
|
|
energy old = -29.2203892203 Ry
|
|
energy new = -29.2206838991 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0251649582 bohr
|
|
new conv_thr = 0.0000000295 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.109385227
|
|
Al 0.000000000 0.000000000 -1.411035670
|
|
Al 0.500000000 0.500000000 -0.704776583
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.704776583
|
|
Al 0.000000000 0.000000000 1.411035670
|
|
Al 0.500000000 0.500000000 2.109385227
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000288
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000293
|
|
|
|
negative rho (up, down): 1.773E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
per-process dynamical memory: 4.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 7.395E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -29.22102913 Ry
|
|
Harris-Foulkes estimate = -29.22112450 Ry
|
|
estimated scf accuracy < 0.00020263 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.65E-07, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 6.671E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.3 secs
|
|
|
|
total energy = -29.22086365 Ry
|
|
Harris-Foulkes estimate = -29.22133806 Ry
|
|
estimated scf accuracy < 0.00566861 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.65E-07, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 4.549E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -29.22110405 Ry
|
|
Harris-Foulkes estimate = -29.22111908 Ry
|
|
estimated scf accuracy < 0.00010835 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.16E-07, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 4.468E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 3.5 secs
|
|
|
|
total energy = -29.22111158 Ry
|
|
Harris-Foulkes estimate = -29.22111110 Ry
|
|
estimated scf accuracy < 0.00000241 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.15E-08, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -29.22111205 Ry
|
|
Harris-Foulkes estimate = -29.22111218 Ry
|
|
estimated scf accuracy < 0.00000193 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.18E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -29.22111216 Ry
|
|
Harris-Foulkes estimate = -29.22111213 Ry
|
|
estimated scf accuracy < 0.00000009 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.43E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -29.22111216 Ry
|
|
Harris-Foulkes estimate = -29.22111219 Ry
|
|
estimated scf accuracy < 0.00000016 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.43E-10, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 3.8 secs
|
|
|
|
total energy = -29.22111218 Ry
|
|
Harris-Foulkes estimate = -29.22111219 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.00E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1183 -6.6011 -5.7681 -4.5938 -3.1481 -1.4416 0.5370 1.8130
|
|
4.4089 5.4833 5.9453 6.2536 6.6964 7.2042 7.5157
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.7947 -4.2851 -3.4672 -2.3142 -0.8974 -0.2946 0.1770 0.8115
|
|
0.9904 2.1048 2.7417 3.5236 3.9140 5.1805 6.5544
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5273 -2.0297 -1.2272 -0.0956 1.2914 1.2914 1.7507 2.4939
|
|
2.6800 2.7963 3.4246 3.5647 4.0797 4.9083 4.9568
|
|
|
|
the Fermi energy is 3.4643 ev
|
|
|
|
! total energy = -29.22111217 Ry
|
|
Harris-Foulkes estimate = -29.22111218 Ry
|
|
estimated scf accuracy < 0.00000001 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -184.82712498 Ry
|
|
hartree contribution = 99.14561134 Ry
|
|
xc contribution = -11.22334069 Ry
|
|
ewald contribution = 67.68666281 Ry
|
|
smearing contrib. (-TS) = -0.00292065 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00720537
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00093300
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00192159
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00192159
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00093300
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00720537
|
|
|
|
Total force = 0.010628 Total SCF correction = 0.000187
|
|
|
|
number of scf cycles = 5
|
|
number of bfgs steps = 4
|
|
|
|
energy old = -29.2206838991 Ry
|
|
energy new = -29.2211121724 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
|
|
WARNING: bfgs curvature condition failed, Theta= 0.880
|
|
new trust radius = 0.0377474374 bohr
|
|
new conv_thr = 0.0000000428 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.102267501
|
|
Al 0.000000000 0.000000000 -1.406826274
|
|
Al 0.500000000 0.500000000 -0.703559970
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.703559970
|
|
Al 0.000000000 0.000000000 1.406826274
|
|
Al 0.500000000 0.500000000 2.102267501
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000293
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000293
|
|
|
|
negative rho (up, down): 3.993E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.0 secs
|
|
|
|
per-process dynamical memory: 4.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 1.937E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -29.22153515 Ry
|
|
Harris-Foulkes estimate = -29.22170206 Ry
|
|
estimated scf accuracy < 0.00035856 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 1.755E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.2 secs
|
|
|
|
total energy = -29.22124989 Ry
|
|
Harris-Foulkes estimate = -29.22206318 Ry
|
|
estimated scf accuracy < 0.00959623 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.71E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 1.245E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -29.22166430 Ry
|
|
Harris-Foulkes estimate = -29.22169082 Ry
|
|
estimated scf accuracy < 0.00019799 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.43E-07, avg # of iterations = 1.0
|
|
|
|
negative rho (up, down): 5.648E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -29.22167745 Ry
|
|
Harris-Foulkes estimate = -29.22167683 Ry
|
|
estimated scf accuracy < 0.00000552 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.63E-08, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -29.22167851 Ry
|
|
Harris-Foulkes estimate = -29.22167853 Ry
|
|
estimated scf accuracy < 0.00000365 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.74E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -29.22167862 Ry
|
|
Harris-Foulkes estimate = -29.22167862 Ry
|
|
estimated scf accuracy < 0.00000052 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.49E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -29.22167868 Ry
|
|
Harris-Foulkes estimate = -29.22167873 Ry
|
|
estimated scf accuracy < 0.00000041 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.98E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 4.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1466 -6.6313 -5.7887 -4.6066 -3.1536 -1.4354 0.5508 1.8274
|
|
4.4345 5.4535 5.9123 6.2735 6.6730 7.1855 7.5275
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8230 -4.3154 -3.4882 -2.3276 -0.9039 -0.3231 0.1460 0.8171
|
|
0.9693 2.0905 2.7535 3.5179 3.9266 5.1862 6.5785
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5558 -2.0604 -1.2487 -0.1097 1.2622 1.2834 1.7187 2.4710
|
|
2.6511 2.7853 3.4103 3.5488 4.0603 4.8988 4.9692
|
|
|
|
the Fermi energy is 3.4579 ev
|
|
|
|
! total energy = -29.22167868 Ry
|
|
Harris-Foulkes estimate = -29.22167871 Ry
|
|
estimated scf accuracy < 0.00000004 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -186.80775809 Ry
|
|
hartree contribution = 100.12962084 Ry
|
|
xc contribution = -11.23329398 Ry
|
|
ewald contribution = 68.69263803 Ry
|
|
smearing contrib. (-TS) = -0.00288548 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00601794
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00086713
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00220260
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00220260
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00086713
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00601794
|
|
|
|
Total force = 0.009145 Total SCF correction = 0.000344
|
|
|
|
number of scf cycles = 6
|
|
number of bfgs steps = 5
|
|
|
|
energy old = -29.2211121724 Ry
|
|
energy new = -29.2216786771 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0566211561 bohr
|
|
new conv_thr = 0.0000000567 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000000 0.500000000 -2.091590911
|
|
Al 0.000000000 0.000000000 -1.400448277
|
|
Al 0.500000000 0.500000000 -0.701545727
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000000 0.500000000 0.701545727
|
|
Al 0.000000000 0.000000000 1.400448277
|
|
Al 0.500000000 0.500000000 2.091590911
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000293
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000291
|
|
|
|
negative rho (up, down): 8.164E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
per-process dynamical memory: 4.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 4.7
|
|
|
|
negative rho (up, down): 4.371E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -29.22201070 Ry
|
|
Harris-Foulkes estimate = -29.22241975 Ry
|
|
estimated scf accuracy < 0.00087342 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-06, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 4.028E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -29.22128479 Ry
|
|
Harris-Foulkes estimate = -29.22335641 Ry
|
|
estimated scf accuracy < 0.02475777 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.16E-06, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 2.963E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.1 secs
|
|
|
|
total energy = -29.22233623 Ry
|
|
Harris-Foulkes estimate = -29.22238744 Ry
|
|
estimated scf accuracy < 0.00035517 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.69E-06, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 2.774E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
total energy = -29.22236214 Ry
|
|
Harris-Foulkes estimate = -29.22236080 Ry
|
|
estimated scf accuracy < 0.00001156 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.50E-08, avg # of iterations = 2.7
|
|
|
|
negative rho (up, down): 2.866E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -29.22236388 Ry
|
|
Harris-Foulkes estimate = -29.22236388 Ry
|
|
estimated scf accuracy < 0.00000483 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.30E-08, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 5.3 secs
|
|
|
|
total energy = -29.22236421 Ry
|
|
Harris-Foulkes estimate = -29.22236409 Ry
|
|
estimated scf accuracy < 0.00000038 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 5.4 secs
|
|
|
|
total energy = -29.22236424 Ry
|
|
Harris-Foulkes estimate = -29.22236430 Ry
|
|
estimated scf accuracy < 0.00000049 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.83E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 5.5 secs
|
|
|
|
total energy = -29.22236429 Ry
|
|
Harris-Foulkes estimate = -29.22236429 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.99E-10, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 5.6 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.1904 -6.6767 -5.8202 -4.6262 -3.1615 -1.4264 0.5715 1.8491
|
|
4.4727 5.4074 5.8628 6.3017 6.6373 7.1555 7.5462
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.8668 -4.3609 -3.5201 -2.3481 -0.9138 -0.3672 0.0995 0.8252
|
|
0.9371 2.0688 2.7712 3.5098 3.9458 5.1944 6.6144
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.5999 -2.1066 -1.2814 -0.1313 1.2171 1.2716 1.6705 2.4360
|
|
2.6064 2.7664 3.3909 3.5246 4.0306 4.8847 4.9878
|
|
|
|
the Fermi energy is 3.4485 ev
|
|
|
|
! total energy = -29.22236427 Ry
|
|
Harris-Foulkes estimate = -29.22236429 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -189.82028258 Ry
|
|
hartree contribution = 101.62766872 Ry
|
|
xc contribution = -11.24833672 Ry
|
|
ewald contribution = 70.22150507 Ry
|
|
smearing contrib. (-TS) = -0.00291877 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00419570
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00075325
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00257712
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00257712
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00075325
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00419570
|
|
|
|
Total force = 0.007045 Total SCF correction = 0.000217
|
|
|
|
number of scf cycles = 7
|
|
number of bfgs steps = 6
|
|
|
|
energy old = -29.2216786771 Ry
|
|
energy new = -29.2223642746 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0653029447 bohr
|
|
new conv_thr = 0.0000000420 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000002 0.500000002 -2.079586775
|
|
Al 0.000000000 0.000000000 -1.390154104
|
|
Al 0.500000002 0.500000002 -0.689232083
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000002 0.500000002 0.689232083
|
|
Al 0.000000000 0.000000000 1.390154104
|
|
Al 0.500000002 0.500000002 2.079586775
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000291
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000292
|
|
|
|
negative rho (up, down): 1.127E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.7 secs
|
|
|
|
per-process dynamical memory: 4.3 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 6.208E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.8 secs
|
|
|
|
total energy = -29.22127850 Ry
|
|
Harris-Foulkes estimate = -29.22313311 Ry
|
|
estimated scf accuracy < 0.00383210 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-05, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 5.734E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 5.9 secs
|
|
|
|
total energy = -29.21729981 Ry
|
|
Harris-Foulkes estimate = -29.22856215 Ry
|
|
estimated scf accuracy < 0.14237994 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-05, avg # of iterations = 3.3
|
|
|
|
negative rho (up, down): 3.965E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.0 secs
|
|
|
|
total energy = -29.22291774 Ry
|
|
Harris-Foulkes estimate = -29.22295186 Ry
|
|
estimated scf accuracy < 0.00018753 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.93E-07, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 9.191E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.1 secs
|
|
|
|
total energy = -29.22293991 Ry
|
|
Harris-Foulkes estimate = -29.22294180 Ry
|
|
estimated scf accuracy < 0.00003822 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.82E-07, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 1.784E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -29.22294410 Ry
|
|
Harris-Foulkes estimate = -29.22294249 Ry
|
|
estimated scf accuracy < 0.00000436 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.08E-08, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 6.2 secs
|
|
|
|
total energy = -29.22294460 Ry
|
|
Harris-Foulkes estimate = -29.22294455 Ry
|
|
estimated scf accuracy < 0.00000075 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.57E-09, avg # of iterations = 2.3
|
|
|
|
total cpu time spent up to now is 6.3 secs
|
|
|
|
total energy = -29.22294469 Ry
|
|
Harris-Foulkes estimate = -29.22294486 Ry
|
|
estimated scf accuracy < 0.00000074 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.53E-09, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 6.4 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.2691 -6.6962 -5.8689 -4.6534 -3.1585 -1.4269 0.5909 1.8710
|
|
4.5233 5.3239 5.8429 6.3348 6.5817 7.0880 7.5830
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-4.9453 -4.3806 -3.5693 -2.3765 -0.9155 -0.4442 0.0789 0.8241
|
|
0.8877 2.0399 2.7901 3.5111 3.9625 5.1906 6.6633
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.6792 -2.1266 -1.3314 -0.1612 1.1356 1.2678 1.6506 2.3821
|
|
2.5289 2.7503 3.3834 3.4911 3.9856 4.8883 5.0081
|
|
|
|
the Fermi energy is 3.4422 ev
|
|
|
|
! total energy = -29.22294478 Ry
|
|
Harris-Foulkes estimate = -29.22294480 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -194.31986741 Ry
|
|
hartree contribution = 103.86682021 Ry
|
|
xc contribution = -11.26553250 Ry
|
|
ewald contribution = 72.49907017 Ry
|
|
smearing contrib. (-TS) = -0.00343525 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00303756
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00123154
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00252118
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00252118
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00123154
|
|
atom 7 type 1 force = 0.00000000 0.00000000 -0.00303756
|
|
|
|
Total force = 0.005848 Total SCF correction = 0.000198
|
|
|
|
number of scf cycles = 8
|
|
number of bfgs steps = 7
|
|
|
|
energy old = -29.2223642746 Ry
|
|
energy new = -29.2229447802 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
|
|
WARNING: bfgs curvature condition failed, Theta= 0.918
|
|
new trust radius = 0.1015403462 bohr
|
|
new conv_thr = 0.0000000304 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000001 0.500000001 -2.060440141
|
|
Al 0.000000000 0.000000000 -1.378597942
|
|
Al 0.500000001 0.500000001 -0.688505531
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000001 0.500000001 0.688505531
|
|
Al 0.000000000 0.000000000 1.378597942
|
|
Al 0.500000001 0.500000001 2.060440141
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000292
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000292
|
|
|
|
negative rho (up, down): 2.391E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.5 secs
|
|
|
|
per-process dynamical memory: 4.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 6.0
|
|
|
|
negative rho (up, down): 1.324E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.7 secs
|
|
|
|
total energy = -29.22243300 Ry
|
|
Harris-Foulkes estimate = -29.22348527 Ry
|
|
estimated scf accuracy < 0.00229924 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-05, avg # of iterations = 3.7
|
|
|
|
negative rho (up, down): 1.207E-04 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.8 secs
|
|
|
|
total energy = -29.22123277 Ry
|
|
Harris-Foulkes estimate = -29.22489793 Ry
|
|
estimated scf accuracy < 0.03687199 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-05, avg # of iterations = 3.0
|
|
|
|
negative rho (up, down): 9.465E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -29.22311740 Ry
|
|
Harris-Foulkes estimate = -29.22344139 Ry
|
|
estimated scf accuracy < 0.00283847 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.09E-05, avg # of iterations = 1.3
|
|
|
|
negative rho (up, down): 1.223E-05 0.000E+00
|
|
|
|
total cpu time spent up to now is 6.9 secs
|
|
|
|
total energy = -29.22327597 Ry
|
|
Harris-Foulkes estimate = -29.22327081 Ry
|
|
estimated scf accuracy < 0.00003410 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.62E-07, avg # of iterations = 4.0
|
|
|
|
negative rho (up, down): 4.149E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.0 secs
|
|
|
|
total energy = -29.22328234 Ry
|
|
Harris-Foulkes estimate = -29.22328351 Ry
|
|
estimated scf accuracy < 0.00002076 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 9.89E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 7.1 secs
|
|
|
|
total energy = -29.22328343 Ry
|
|
Harris-Foulkes estimate = -29.22328311 Ry
|
|
estimated scf accuracy < 0.00000171 Ry
|
|
|
|
iteration # 7 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.15E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 7.2 secs
|
|
|
|
total energy = -29.22328352 Ry
|
|
Harris-Foulkes estimate = -29.22328392 Ry
|
|
estimated scf accuracy < 0.00000244 Ry
|
|
|
|
iteration # 8 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.15E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
total energy = -29.22328378 Ry
|
|
Harris-Foulkes estimate = -29.22328392 Ry
|
|
estimated scf accuracy < 0.00000129 Ry
|
|
|
|
iteration # 9 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.14E-09, avg # of iterations = 1.3
|
|
|
|
total cpu time spent up to now is 7.3 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3435 -6.7907 -5.9198 -4.6864 -3.1783 -1.4079 0.6283 1.9121
|
|
4.5879 5.2459 5.7398 6.3755 6.5240 7.0407 7.6130
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0195 -4.4754 -3.6210 -2.4112 -0.9389 -0.5191 -0.0176 0.8357
|
|
0.8414 2.0028 2.8206 3.4922 3.9994 5.2081 6.7222
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7540 -2.2225 -1.3847 -0.1978 1.0593 1.2405 1.5504 2.3253
|
|
2.4519 2.7029 3.3531 3.4499 3.9371 4.8536 5.0410
|
|
|
|
the Fermi energy is 3.4244 ev
|
|
|
|
! total energy = -29.22328382 Ry
|
|
Harris-Foulkes estimate = -29.22328384 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.64923987 Ry
|
|
hartree contribution = 106.51427872 Ry
|
|
xc contribution = -11.29287018 Ry
|
|
ewald contribution = 75.20832651 Ry
|
|
smearing contrib. (-TS) = -0.00377899 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00047014
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00007510
|
|
atom 3 type 1 force = 0.00000000 0.00000000 0.00015306
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 -0.00015306
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00007510
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00047014
|
|
|
|
Total force = 0.000707 Total SCF correction = 0.000257
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
number of scf cycles = 9
|
|
number of bfgs steps = 8
|
|
|
|
energy old = -29.2229447802 Ry
|
|
energy new = -29.2232838172 Ry
|
|
|
|
CASE: energy _new < energy _old
|
|
|
|
new trust radius = 0.0111099171 bohr
|
|
new conv_thr = 0.0000000100 Ry
|
|
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000001 0.500000001 -2.062535047
|
|
Al 0.000000000 0.000000000 -1.379672394
|
|
Al 0.500000001 0.500000001 -0.688715771
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000001 0.500000001 0.688715771
|
|
Al 0.000000000 0.000000000 1.379672394
|
|
Al 0.500000001 0.500000001 2.062535047
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
Check: negative starting charge= -0.000292
|
|
NEW-OLD atomic charge density approx. for the potential
|
|
Check: negative starting charge= -0.000293
|
|
|
|
negative rho (up, down): 2.578E-06 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.4 secs
|
|
|
|
per-process dynamical memory: 4.4 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-06, avg # of iterations = 2.7
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.02E-08, avg # of iterations = 2.3
|
|
|
|
negative rho (up, down): 7.835E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.6 secs
|
|
|
|
total energy = -29.22328404 Ry
|
|
Harris-Foulkes estimate = -29.22328995 Ry
|
|
estimated scf accuracy < 0.00001410 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.71E-08, avg # of iterations = 2.0
|
|
|
|
negative rho (up, down): 3.718E-07 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -29.22328653 Ry
|
|
Harris-Foulkes estimate = -29.22328975 Ry
|
|
estimated scf accuracy < 0.00001292 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-08, avg # of iterations = 1.7
|
|
|
|
negative rho (up, down): 4.055E-08 0.000E+00
|
|
|
|
total cpu time spent up to now is 7.7 secs
|
|
|
|
total energy = -29.22328801 Ry
|
|
Harris-Foulkes estimate = -29.22328811 Ry
|
|
estimated scf accuracy < 0.00000080 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 7.8 secs
|
|
|
|
total energy = -29.22328787 Ry
|
|
Harris-Foulkes estimate = -29.22328848 Ry
|
|
estimated scf accuracy < 0.00000810 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-09, avg # of iterations = 2.7
|
|
|
|
total cpu time spent up to now is 7.9 secs
|
|
|
|
total energy = -29.22328826 Ry
|
|
Harris-Foulkes estimate = -29.22328823 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
iteration # 6 ecut= 12.00 Ry beta= 0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.94E-10, avg # of iterations = 1.7
|
|
|
|
total cpu time spent up to now is 8.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.1250 0.1250 0.0000 ( 822 PWs) bands (ev):
|
|
|
|
-7.3355 -6.7809 -5.9131 -4.6824 -3.1768 -1.4100 0.6241 1.9074
|
|
4.5810 5.2543 5.7505 6.3714 6.5316 7.0458 7.6095
|
|
|
|
k = 0.1250 0.3750 0.0000 ( 847 PWs) bands (ev):
|
|
|
|
-5.0115 -4.4655 -3.6142 -2.4070 -0.9369 -0.5110 -0.0076 0.8395
|
|
0.8425 2.0072 2.8171 3.4937 3.9953 5.2061 6.7158
|
|
|
|
k = 0.3750 0.3750 0.0000 ( 860 PWs) bands (ev):
|
|
|
|
-2.7459 -2.2126 -1.3778 -0.1934 1.0676 1.2429 1.5608 2.3327
|
|
2.4602 2.7083 3.3557 3.4549 3.9433 4.8565 5.0373
|
|
|
|
the Fermi energy is 3.4261 ev
|
|
|
|
! total energy = -29.22328827 Ry
|
|
Harris-Foulkes estimate = -29.22328826 Ry
|
|
estimated scf accuracy < 6.1E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -199.08127591 Ry
|
|
hartree contribution = 106.23294652 Ry
|
|
xc contribution = -11.28984740 Ry
|
|
ewald contribution = 74.91860048 Ry
|
|
smearing contrib. (-TS) = -0.00371195 Ry
|
|
|
|
convergence has been achieved in 6 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 -0.00001048
|
|
atom 2 type 1 force = 0.00000000 0.00000000 0.00006904
|
|
atom 3 type 1 force = 0.00000000 0.00000000 -0.00001890
|
|
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 5 type 1 force = 0.00000000 0.00000000 0.00001890
|
|
atom 6 type 1 force = 0.00000000 0.00000000 -0.00006904
|
|
atom 7 type 1 force = 0.00000000 0.00000000 0.00001048
|
|
|
|
Total force = 0.000102 Total SCF correction = 0.000034
|
|
SCF correction compared to forces is large: reduce conv_thr to get better values
|
|
|
|
bfgs converged in 10 scf cycles and 9 bfgs steps
|
|
(criteria: energy < 1.0E-04 Ry, force < 1.0E-03 Ry/Bohr)
|
|
|
|
End of BFGS Geometry Optimization
|
|
|
|
Final energy = -29.2232882676 Ry
|
|
Begin final coordinates
|
|
|
|
ATOMIC_POSITIONS (alat)
|
|
Al 0.500000001 0.500000001 -2.062535047
|
|
Al 0.000000000 0.000000000 -1.379672394
|
|
Al 0.500000001 0.500000001 -0.688715771
|
|
Al 0.000000000 0.000000000 0.000000000
|
|
Al 0.500000001 0.500000001 0.688715771
|
|
Al 0.000000000 0.000000000 1.379672394
|
|
Al 0.500000001 0.500000001 2.062535047
|
|
End final coordinates
|
|
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
electrons : 6.92s CPU 6.99s WALL ( 10 calls)
|
|
update_pot : 0.09s CPU 0.09s WALL ( 9 calls)
|
|
forces : 0.24s CPU 0.25s WALL ( 10 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 5.79s CPU 5.89s WALL ( 82 calls)
|
|
sum_band : 0.81s CPU 0.79s WALL ( 82 calls)
|
|
v_of_rho : 0.21s CPU 0.20s WALL ( 89 calls)
|
|
mix_rho : 0.09s CPU 0.11s WALL ( 82 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.12s CPU 0.14s WALL ( 525 calls)
|
|
cegterg : 5.65s CPU 5.72s WALL ( 246 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 3.71s CPU 3.71s WALL ( 856 calls)
|
|
g_psi : 0.04s CPU 0.05s WALL ( 607 calls)
|
|
cdiaghg : 0.45s CPU 0.48s WALL ( 817 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 3.69s CPU 3.68s WALL ( 856 calls)
|
|
h_psi:calbec : 0.40s CPU 0.47s WALL ( 856 calls)
|
|
vloc_psi : 2.84s CPU 2.82s WALL ( 856 calls)
|
|
add_vuspsi : 0.44s CPU 0.39s WALL ( 856 calls)
|
|
|
|
General routines
|
|
calbec : 0.48s CPU 0.56s WALL ( 976 calls)
|
|
fft : 0.10s CPU 0.09s WALL ( 381 calls)
|
|
fftw : 2.96s CPU 2.96s WALL ( 21990 calls)
|
|
|
|
|
|
PWSCF : 7.97s CPU 8.06s WALL
|
|
|
|
|
|
This run was terminated on: 10:15:30 12Jul2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|