mirror of https://gitlab.com/QEF/q-e.git
537 lines
20 KiB
Plaintext
537 lines
20 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:38: 0
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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 4 processors
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R & G space division: proc/nbgrp/npool/nimage = 4
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Waiting for input...
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Reading input from standard input
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Message from routine read_cards :
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DEPRECATED: no units specified in ATOMIC_POSITIONS card
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Message from routine read_cards :
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ATOMIC_POSITIONS: units set to alat
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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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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EXX: setup a grid of 256 q-points centered on each k-point
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(set verbosity='high' to see the list)
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 40 40 15 362 362 76
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Max 41 41 16 366 366 77
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Sum 163 163 61 1459 1459 307
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 12.0000 Ry
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charge density cutoff = 48.0000 Ry
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cutoff for Fock operator = 48.0000 Ry
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convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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/home/pietro/espresso-svn/pseudo/Si.pz-vbc.UPF
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MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 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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Si 4.00 28.08600 Si( 1.00)
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24 Sym. Ops. (no inversion) found
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(note: 24 additional sym.ops. were found but ignored
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their fractional translations are incommensurate with FFT grid)
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 10
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0625000
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k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.1875000
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k( 3) = ( 0.1250000 0.1250000 0.6250000), wk = 0.1875000
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k( 4) = ( 0.1250000 0.1250000 0.8750000), wk = 0.1875000
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k( 5) = ( 0.1250000 0.3750000 0.3750000), wk = 0.1875000
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k( 6) = ( 0.1250000 0.3750000 0.6250000), wk = 0.3750000
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k( 7) = ( 0.1250000 0.3750000 0.8750000), wk = 0.3750000
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k( 8) = ( 0.1250000 0.6250000 0.6250000), wk = 0.1875000
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k( 9) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0625000
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k( 10) = ( 0.3750000 0.3750000 0.6250000), wk = 0.1875000
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Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 186.58Mb
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Estimated total allocated dynamical RAM > 746.32Mb
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Initial potential from superposition of free atoms
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starting charge 7.99901, renormalised to 8.00000
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.0 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=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.7
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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 = 8.08E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.82340171 Ry
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Harris-Foulkes estimate = -15.83974535 Ry
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estimated scf accuracy < 0.06415815 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 8.02E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 0.1 secs
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total energy = -15.82634549 Ry
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Harris-Foulkes estimate = -15.82635422 Ry
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estimated scf accuracy < 0.00228095 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 2.85E-05, avg # of iterations = 1.8
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total cpu time spent up to now is 0.1 secs
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total energy = -15.82644652 Ry
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Harris-Foulkes estimate = -15.82643410 Ry
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estimated scf accuracy < 0.00005000 Ry
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iteration # 4 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.25E-07, avg # of iterations = 2.4
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total cpu time spent up to now is 0.2 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-5.4475 4.7283 5.9962 5.9962 8.9450 9.3570 9.3570 11.1866
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-4.9209 3.1161 4.9392 5.0504 8.5386 10.1247 10.8748 11.2286
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-3.8636 1.4057 3.5836 4.0276 7.7543 9.3315 12.4144 12.7129
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-2.3515 -0.4974 2.7930 3.5450 7.2969 8.3742 14.7163 14.7747
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-4.4108 1.6836 3.9584 5.4869 9.1323 10.0724 10.2722 12.7294
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-3.4330 0.4716 2.9372 4.3208 9.2855 9.9752 11.4586 12.3760
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-2.1678 -0.5988 2.1709 3.2761 8.7960 10.7116 11.7005 13.8813
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-2.6944 -0.3357 2.2540 4.3557 8.2626 11.9051 11.9154 13.4109
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-3.9475 0.3458 5.1683 5.1683 8.1198 9.8728 9.8728 14.3024
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-3.2020 -0.4690 3.9981 4.6817 8.6290 9.9415 10.5368 13.8203
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highest occupied, lowest unoccupied level (ev): 5.9962 7.2969
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! total energy = -15.82645316 Ry
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Harris-Foulkes estimate = -15.82645297 Ry
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estimated scf accuracy < 0.00000025 Ry
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convergence has been achieved in 4 iterations
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 0.6 secs
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per-process dynamical memory: 18.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 6.25E-07, avg # of iterations = 3.9
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total cpu time spent up to now is 6.3 secs
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total energy = -15.83783412 Ry
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Harris-Foulkes estimate = -15.83784291 Ry
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estimated scf accuracy < 0.00005808 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 7.26E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 9.2 secs
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total energy = -15.83783505 Ry
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Harris-Foulkes estimate = -15.83783517 Ry
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estimated scf accuracy < 0.00000399 Ry
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iteration # 3 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.98E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 12.0 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-7.5466 3.9718 5.2848 5.2848 9.6924 10.0962 10.0962 12.0990
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.9573 2.0985 4.1222 4.3189 9.1946 10.9643 11.7308 12.0639
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.7688 0.1320 2.6425 3.0671 8.3384 10.0323 13.4421 13.7658
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-4.0816 -2.0123 1.7389 2.5141 7.8631 8.9863 15.9310 15.9957
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.3841 0.4460 3.0932 4.7154 9.8831 10.8923 11.0514 13.7204
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.2948 -0.9227 1.9072 3.4733 9.9872 10.7310 12.3754 13.3863
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.8799 -2.1220 1.0143 2.2916 9.4408 11.5231 12.6777 15.0164
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.4670 -1.8369 1.1078 3.4331 8.9205 12.8161 12.9089 14.5026
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.8599 -1.0847 4.3308 4.3308 8.8148 10.6746 10.6746 15.2367
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-5.0425 -1.9909 3.1274 3.8150 9.3278 10.7054 11.3602 14.8971
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highest occupied, lowest unoccupied level (ev): 5.2848 7.8631
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! total energy = -15.83783518 Ry
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Harris-Foulkes estimate = -15.83783517 Ry
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estimated scf accuracy < 0.00000001 Ry
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convergence has been achieved in 3 iterations
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total energy = -15.83804431 Ry
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Harris-Foulkes estimate = -15.83804430 Ry
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est. exchange err (dexx) = 0.00020913 Ry
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- averaged Fock potential = 2.14016591 Ry
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+ Fock energy = -1.07184657 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 12.9 secs
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per-process dynamical memory: 18.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 4.98E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 16.9 secs
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total energy = -15.83807812 Ry
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Harris-Foulkes estimate = -15.83808015 Ry
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estimated scf accuracy < 0.00000477 Ry
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iteration # 2 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.97E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 19.7 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-7.5405 3.9591 5.2630 5.2630 9.7115 10.1129 10.1129 12.1165
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.9512 2.0944 4.1085 4.3056 9.2093 10.9794 11.7392 12.0699
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.7639 0.1335 2.6355 3.0573 8.3552 10.0433 13.4478 13.7694
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-4.0777 -2.0089 1.7345 2.5049 7.8804 8.9979 15.9336 15.9991
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.3786 0.4481 3.0854 4.6960 9.9012 10.9064 11.0568 13.7280
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.2897 -0.9195 1.9050 3.4611 9.9980 10.7409 12.3832 13.3897
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.8756 -2.1187 1.0159 2.2845 9.4519 11.5264 12.6863 15.0204
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.4628 -1.8328 1.1099 3.4210 8.9365 12.8182 12.9159 14.5072
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.8555 -1.0799 4.3149 4.3149 8.8386 10.6857 10.6857 15.2440
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-5.0377 -1.9859 3.1192 3.8005 9.3441 10.7152 11.3690 14.9012
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highest occupied, lowest unoccupied level (ev): 5.2630 7.8804
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! total energy = -15.83807839 Ry
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Harris-Foulkes estimate = -15.83807843 Ry
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estimated scf accuracy < 0.00000014 Ry
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convergence has been achieved in 2 iterations
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total energy = -15.83808485 Ry
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Harris-Foulkes estimate = -15.83808489 Ry
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est. exchange err (dexx) = 0.00000647 Ry
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- averaged Fock potential = 2.14446529 Ry
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+ Fock energy = -1.07262519 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 20.6 secs
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per-process dynamical memory: 18.7 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 12.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 5.97E-08, avg # of iterations = 2.0
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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 = 2.92E-09, avg # of iterations = 1.1
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total cpu time spent up to now is 26.7 secs
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End of self-consistent calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-7.5399 3.9554 5.2589 5.2589 9.7136 10.1159 10.1159 12.1187
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.9507 2.0929 4.1060 4.3021 9.2114 10.9816 11.7408 12.0709
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.7637 0.1328 2.6336 3.0558 8.3579 10.0454 13.4482 13.7696
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-4.0777 -2.0092 1.7332 2.5035 7.8831 9.0002 15.9339 15.9990
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.3782 0.4480 3.0832 4.6922 9.9037 10.9093 11.0573 13.7290
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.2894 -0.9196 1.9043 3.4581 10.0000 10.7427 12.3844 13.3897
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.8756 -2.1188 1.0161 2.2827 9.4540 11.5269 12.6874 15.0209
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.4628 -1.8326 1.1101 3.4189 8.9388 12.8180 12.9171 14.5077
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.8554 -1.0796 4.3122 4.3122 8.8415 10.6874 10.6874 15.2453
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-5.0374 -1.9855 3.1168 3.7977 9.3462 10.7168 11.3709 14.9018
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highest occupied, lowest unoccupied level (ev): 5.2589 7.8831
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! total energy = -15.83808595 Ry
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Harris-Foulkes estimate = -15.83808607 Ry
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estimated scf accuracy < 0.00000023 Ry
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convergence has been achieved in 1 iterations
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|
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!! total energy = -15.83808622 Ry
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Harris-Foulkes estimate = -15.83808634 Ry
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est. exchange err (dexx) = 0.00000027 Ry
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|
- averaged Fock potential = 2.14543027 Ry
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+ Fock energy = -1.07280535 Ry
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EXX self-consistency reached
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Computing stress (Cartesian axis) and pressure
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|
|
|
total stress (Ry/bohr**3) (kbar) P= -62.97
|
|
-0.00042809 -0.00000000 0.00000000 -62.97 -0.00 0.00
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|
-0.00000000 -0.00042809 0.00000000 -0.00 -62.97 0.00
|
|
-0.00000000 0.00000000 -0.00042809 -0.00 0.00 -62.97
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Writing output data file silicon.save
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|
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|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 18.25s CPU 24.53s WALL ( 4 calls)
|
|
stress : 0.76s CPU 1.00s WALL ( 1 calls)
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|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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|
|
|
Called by electrons:
|
|
c_bands : 18.21s CPU 24.48s WALL ( 12 calls)
|
|
sum_band : 0.03s CPU 0.02s WALL ( 12 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 12 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 330 calls)
|
|
cegterg : 18.20s CPU 24.47s WALL ( 120 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 18.13s CPU 24.37s WALL ( 359 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 229 calls)
|
|
cdiaghg : 0.03s CPU 0.07s WALL ( 299 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.07s CPU 0.10s WALL ( 359 calls)
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 359 calls)
|
|
vloc_psi : 0.06s CPU 0.09s WALL ( 359 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 359 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.01s WALL ( 439 calls)
|
|
fft : 0.00s CPU 0.01s WALL ( 135 calls)
|
|
fftw : 0.07s CPU 0.09s WALL ( 5822 calls)
|
|
fftc : 14.56s CPU 20.48s WALL ( 800256 calls)
|
|
fftcw : 0.06s CPU 0.09s WALL ( 3286 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 8.31s CPU 12.95s WALL ( 809499 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.15s CPU 0.22s WALL ( 4 calls)
|
|
vexx : 18.06s CPU 24.27s WALL ( 200 calls)
|
|
exxenergy : 2.06s CPU 2.74s WALL ( 7 calls)
|
|
|
|
PWSCF : 21.33s CPU 28.63s WALL
|
|
|
|
|
|
This run was terminated on: 17:38:28 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|