mirror of https://gitlab.com/QEF/q-e.git
366 lines
14 KiB
Plaintext
366 lines
14 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:41:49
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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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Parallel version (MPI), running on 1 processors
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Waiting for input...
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Reading input from standard input
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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 2701 1789 577 33063 17971 3265
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bravais-lattice index = 6
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lattice parameter (alat) = 15.0000 a.u.
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unit-cell volume = 1066.5000 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 11.00
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number of Kohn-Sham states= 10
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 150.0000 Ry
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convergence threshold = 1.0E-08
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mixing beta = 0.6000
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number of iterations used = 8 plain mixing
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Exchange-correlation = LDA ( 1 1 0 0 0 0)
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celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000
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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 0.316000 )
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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 3.164557 )
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PseudoPot. # 1 for Au read from file:
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/scratch/scitas/nvarini/espresso_trunk_svn/pseudo/Au.pz-rrkjus_aewfc.UPF
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MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
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Pseudo is Ultrasoft, Zval = 11.0
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Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
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Using radial grid of 1279 points, 3 beta functions with:
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l(1) = 1
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l(2) = 2
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l(3) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Au 11.00 196.96600 Au( 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 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 13 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000
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k( 2) = ( 0.0000000 0.0000000 0.1265823), wk = 0.1600000
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k( 3) = ( 0.0000000 0.0000000 0.2531646), wk = 0.1600000
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k( 4) = ( 0.0000000 0.0000000 0.3797468), wk = 0.1600000
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k( 5) = ( 0.0000000 0.0000000 0.5063291), wk = 0.1600000
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k( 6) = ( 0.0000000 0.0000000 0.6329114), wk = 0.1600000
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k( 7) = ( 0.0000000 0.0000000 0.7594937), wk = 0.1600000
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k( 8) = ( 0.0000000 0.0000000 0.8860759), wk = 0.1600000
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k( 9) = ( 0.0000000 0.0000000 1.0126582), wk = 0.1600000
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k( 10) = ( 0.0000000 0.0000000 1.1392405), wk = 0.1600000
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k( 11) = ( 0.0000000 0.0000000 1.2658228), wk = 0.1600000
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k( 12) = ( 0.0000000 0.0000000 1.3924051), wk = 0.1600000
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k( 13) = ( 0.0000000 0.0000000 1.5189873), wk = 0.1600000
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Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20)
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Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15)
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Estimated max dynamical RAM per process > 26.13MB
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Initial potential from superposition of free atoms
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starting charge 10.99992, renormalised to 11.00000
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negative rho (up, down): 8.095E-06 0.000E+00
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Starting wfc are 9 randomized atomic wfcs + 1 random wfc
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total cpu time spent up to now is 0.9 secs
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per-process dynamical memory: 60.4 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.60
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.3
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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 = 6.14E-04, avg # of iterations = 1.6
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negative rho (up, down): 5.662E-06 0.000E+00
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total cpu time spent up to now is 1.9 secs
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total energy = -66.64863456 Ry
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Harris-Foulkes estimate = -66.69518308 Ry
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estimated scf accuracy < 0.06915731 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.60
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Davidson diagonalization with overlap
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ethr = 6.29E-04, avg # of iterations = 2.0
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negative rho (up, down): 3.414E-05 0.000E+00
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total cpu time spent up to now is 2.4 secs
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total energy = -66.67032788 Ry
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Harris-Foulkes estimate = -66.69858937 Ry
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estimated scf accuracy < 0.06572962 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.60
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Davidson diagonalization with overlap
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ethr = 5.98E-04, avg # of iterations = 1.7
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negative rho (up, down): 9.814E-06 0.000E+00
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total cpu time spent up to now is 2.9 secs
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total energy = -66.67894949 Ry
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Harris-Foulkes estimate = -66.67912955 Ry
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estimated scf accuracy < 0.00033859 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.60
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Davidson diagonalization with overlap
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ethr = 3.08E-06, avg # of iterations = 3.8
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negative rho (up, down): 8.419E-06 0.000E+00
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total cpu time spent up to now is 3.5 secs
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total energy = -66.67910463 Ry
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Harris-Foulkes estimate = -66.67922896 Ry
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estimated scf accuracy < 0.00037460 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.60
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Davidson diagonalization with overlap
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ethr = 3.08E-06, avg # of iterations = 1.0
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negative rho (up, down): 9.484E-06 0.000E+00
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total cpu time spent up to now is 3.9 secs
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total energy = -66.67916137 Ry
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Harris-Foulkes estimate = -66.67916638 Ry
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estimated scf accuracy < 0.00000901 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.60
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Davidson diagonalization with overlap
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ethr = 8.19E-08, avg # of iterations = 2.0
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negative rho (up, down): 1.046E-05 0.000E+00
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total cpu time spent up to now is 4.5 secs
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total energy = -66.67916285 Ry
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Harris-Foulkes estimate = -66.67916818 Ry
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estimated scf accuracy < 0.00001979 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.60
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Davidson diagonalization with overlap
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ethr = 8.19E-08, avg # of iterations = 1.0
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negative rho (up, down): 1.072E-05 0.000E+00
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total cpu time spent up to now is 4.9 secs
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total energy = -66.67916479 Ry
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Harris-Foulkes estimate = -66.67916488 Ry
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estimated scf accuracy < 0.00000025 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.60
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Davidson diagonalization with overlap
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ethr = 2.26E-09, avg # of iterations = 1.8
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negative rho (up, down): 1.072E-05 0.000E+00
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total cpu time spent up to now is 5.4 secs
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total energy = -66.67916485 Ry
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Harris-Foulkes estimate = -66.67916485 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 9 ecut= 25.00 Ry beta=0.60
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Davidson diagonalization with overlap
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ethr = 1.08E-10, avg # of iterations = 1.2
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negative rho (up, down): 1.073E-05 0.000E+00
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total cpu time spent up to now is 5.8 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 2267 PWs) bands (ev):
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-10.1665 -6.1023 -6.1011 -5.8068 -4.5421 -4.5421 -0.3630 -0.3630
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1.7588 3.0268
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k = 0.0000 0.0000 0.1266 ( 2255 PWs) bands (ev):
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-10.0828 -6.0924 -6.0912 -5.7834 -4.6265 -4.6265 -0.2796 -0.2796
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1.7955 3.0633
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k = 0.0000 0.0000 0.2532 ( 2239 PWs) bands (ev):
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-9.8339 -6.0632 -6.0621 -5.7135 -4.8590 -4.8590 -0.0466 -0.0466
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1.9055 3.1728
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k = 0.0000 0.0000 0.3797 ( 2227 PWs) bands (ev):
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-9.4252 -6.0164 -6.0152 -5.5977 -5.1936 -5.1936 0.2994 0.2994
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2.0890 3.3554
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k = 0.0000 0.0000 0.5063 ( 2227 PWs) bands (ev):
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-8.8671 -5.9544 -5.9534 -5.5833 -5.5833 -5.4361 0.7262 0.7262
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2.3461 3.6112
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k = 0.0000 0.0000 0.6329 ( 2227 PWs) bands (ev):
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-8.1769 -5.9915 -5.9915 -5.8809 -5.8801 -5.2261 1.2139 1.2139
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2.6773 3.9401
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k = 0.0000 0.0000 0.7595 ( 2244 PWs) bands (ev):
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-7.3864 -6.3914 -6.3914 -5.8000 -5.7992 -4.9559 1.7528 1.7528
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3.0830 4.3424
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k = 0.0000 0.0000 0.8861 ( 2256 PWs) bands (ev):
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-6.7630 -6.7630 -6.5587 -5.7166 -5.7159 -4.5867 2.3383 2.3383
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3.5643 4.8181
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k = 0.0000 0.0000 1.0127 ( 2252 PWs) bands (ev):
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-7.0915 -7.0915 -5.8193 -5.6357 -5.6353 -4.0231 2.9675 2.9675
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4.1226 5.3675
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k = 0.0000 0.0000 1.1392 ( 2244 PWs) bands (ev):
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-7.3662 -7.3662 -5.5629 -5.5626 -5.2974 -3.1716 3.6341 3.6341
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4.7595 5.9904
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k = 0.0000 0.0000 1.2658 ( 2252 PWs) bands (ev):
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-7.5790 -7.5790 -5.5033 -5.5031 -4.9784 -2.0929 4.3225 4.3225
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5.1317 5.4947
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k = 0.0000 0.0000 1.3924 ( 2240 PWs) bands (ev):
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-7.7238 -7.7238 -5.4609 -5.4608 -4.7915 -0.9297 3.8282 4.9855
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4.9855 6.2883
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k = 0.0000 0.0000 1.5190 ( 2240 PWs) bands (ev):
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-7.7970 -7.7970 -5.4390 -5.4386 -4.7031 0.0688 2.7679 5.4738
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5.4738 7.1668
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the Fermi energy is -4.5496 ev
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! total energy = -66.67916485 Ry
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Harris-Foulkes estimate = -66.67916485 Ry
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estimated scf accuracy < 7.2E-09 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -93.22064941 Ry
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hartree contribution = 50.79255551 Ry
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xc contribution = -10.23894301 Ry
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ewald contribution = -14.01207428 Ry
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smearing contrib. (-TS) = -0.00005365 Ry
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convergence has been achieved in 9 iterations
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Writing output data file Auwire.save
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init_run : 0.74s CPU 0.76s WALL ( 1 calls)
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electrons : 4.56s CPU 4.94s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.11s CPU 0.12s WALL ( 1 calls)
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potinit : 0.03s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
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c_bands : 2.97s CPU 3.01s WALL ( 10 calls)
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sum_band : 1.14s CPU 1.33s WALL ( 10 calls)
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v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls)
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newd : 0.37s CPU 0.53s WALL ( 10 calls)
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mix_rho : 0.04s CPU 0.04s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.10s CPU 0.12s WALL ( 273 calls)
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cegterg : 2.67s CPU 2.69s WALL ( 130 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 130 calls)
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addusdens : 0.46s CPU 0.64s WALL ( 10 calls)
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Called by *egterg:
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h_psi : 2.32s CPU 2.33s WALL ( 434 calls)
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s_psi : 0.04s CPU 0.04s WALL ( 434 calls)
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g_psi : 0.03s CPU 0.03s WALL ( 291 calls)
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cdiaghg : 0.08s CPU 0.09s WALL ( 408 calls)
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Called by h_psi:
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h_psi:pot : 2.30s CPU 2.31s WALL ( 434 calls)
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h_psi:calbec : 0.05s CPU 0.05s WALL ( 434 calls)
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vloc_psi : 2.20s CPU 2.22s WALL ( 434 calls)
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add_vuspsi : 0.04s CPU 0.04s WALL ( 434 calls)
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General routines
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calbec : 0.07s CPU 0.06s WALL ( 564 calls)
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fft : 0.07s CPU 0.07s WALL ( 89 calls)
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ffts : 0.01s CPU 0.01s WALL ( 20 calls)
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fftw : 2.22s CPU 2.23s WALL ( 7798 calls)
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interpolate : 0.03s CPU 0.03s WALL ( 20 calls)
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davcio : 0.00s CPU 0.03s WALL ( 13 calls)
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Parallel routines
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fft_scatter : 0.38s CPU 0.39s WALL ( 7907 calls)
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PWSCF : 5.46s CPU 5.92s WALL
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This run was terminated on: 20:41:55 18Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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