mirror of https://gitlab.com/QEF/q-e.git
547 lines
20 KiB
Plaintext
547 lines
20 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:37:55
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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 10 q-points centered on each k-point
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(k+q)-points:
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0.1250000 0.1250000 0.1250000 1 1
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0.1250000 0.1250000 0.3750000 2 1
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0.1250000 0.1250000 0.6250000 3 1
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0.1250000 0.1250000 0.8750000 4 1
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0.1250000 0.3750000 0.3750000 5 1
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0.1250000 0.3750000 0.6250000 6 1
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0.1250000 0.3750000 0.8750000 7 1
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0.1250000 0.6250000 0.6250000 8 1
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0.3750000 0.3750000 0.3750000 9 1
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0.3750000 0.3750000 0.6250000 10 1
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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 > 7.61Mb
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Estimated total allocated dynamical RAM > 30.42Mb
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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 0.1 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 0.2 secs
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per-process dynamical memory: 4.8 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 = 6.25E-07, avg # of iterations = 3.8
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total cpu time spent up to now is 0.3 secs
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total energy = -15.90454103 Ry
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Harris-Foulkes estimate = -15.90457564 Ry
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estimated scf accuracy < 0.00010572 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 = 1.32E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 0.4 secs
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total energy = -15.90455016 Ry
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Harris-Foulkes estimate = -15.90454928 Ry
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estimated scf accuracy < 0.00000236 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 = 2.96E-08, avg # of iterations = 1.8
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total cpu time spent up to now is 0.4 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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-7.1426 3.2157 4.4563 4.4563 10.2063 10.5784 10.5784 12.5693
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.5702 1.5990 3.4558 3.5083 9.6862 11.3667 12.1129 12.3494
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.4781 -0.1371 2.0726 2.5337 8.8555 10.3763 13.6719 13.9134
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-3.9389 -2.0646 1.3044 2.0416 8.3714 9.4038 15.8894 16.0500
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.0428 0.1617 2.4815 3.9194 10.3809 11.2266 11.4611 13.9210
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.0213 -1.0497 1.4559 2.8213 10.4002 11.1151 12.5430 13.5989
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.7208 -2.1279 0.6945 1.8030 9.8619 11.7530 12.8384 15.0141
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.2773 -1.8746 0.7678 2.8484 9.3890 13.0291 13.1100 14.5092
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.5910 -1.2167 3.6447 3.6447 9.3671 11.0389 11.0389 15.4337
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-4.8114 -2.0174 2.5050 3.1735 9.8133 11.1224 11.6750 14.9184
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highest occupied, lowest unoccupied level (ev): 4.4563 8.3714
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! total energy = -15.90455043 Ry
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Harris-Foulkes estimate = -15.90455037 Ry
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estimated scf accuracy < 0.00000012 Ry
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convergence has been achieved in 3 iterations
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total energy = -15.90466058 Ry
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Harris-Foulkes estimate = -15.90466052 Ry
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est. exchange err (dexx) = 0.00011015 Ry
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- averaged Fock potential = 2.27112245 Ry
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+ Fock energy = -1.13532661 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 0.5 secs
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per-process dynamical memory: 4.8 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 = 2.96E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 0.5 secs
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total energy = -15.90467744 Ry
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Harris-Foulkes estimate = -15.90467819 Ry
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estimated scf accuracy < 0.00000195 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 = 2.44E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 0.6 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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-7.1487 3.2099 4.4366 4.4366 10.2137 10.5801 10.5801 12.5692
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.5732 1.5974 3.4455 3.4994 9.6893 11.3666 12.1104 12.3503
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.4792 -0.1367 2.0684 2.5268 8.8582 10.3754 13.6705 13.9098
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-3.9390 -2.0639 1.3022 2.0360 8.3733 9.4023 15.8850 16.0495
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.0451 0.1624 2.4776 3.9064 10.3852 11.2260 11.4625 13.9201
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.0214 -1.0474 1.4540 2.8164 10.4003 11.1145 12.5403 13.5977
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.7186 -2.1245 0.6934 1.8009 9.8606 11.7503 12.8364 15.0117
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.2773 -1.8722 0.7667 2.8415 9.3918 13.0251 13.1107 14.5070
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.5944 -1.2192 3.6324 3.6324 9.3743 11.0418 11.0418 15.4359
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-4.8129 -2.0172 2.5019 3.1649 9.8174 11.1225 11.6734 14.9159
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highest occupied, lowest unoccupied level (ev): 4.4366 8.3733
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! total energy = -15.90467762 Ry
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Harris-Foulkes estimate = -15.90467761 Ry
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estimated scf accuracy < 0.00000004 Ry
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convergence has been achieved in 2 iterations
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total energy = -15.90468096 Ry
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Harris-Foulkes estimate = -15.90468095 Ry
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est. exchange err (dexx) = 0.00000334 Ry
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- averaged Fock potential = 2.27054563 Ry
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+ Fock energy = -1.13522236 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 0.6 secs
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per-process dynamical memory: 4.8 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 = 2.44E-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 = 5.65E-10, avg # of iterations = 1.2
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total cpu time spent up to now is 0.8 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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-7.1500 3.2097 4.4326 4.4326 10.2149 10.5803 10.5803 12.5688
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.5738 1.5974 3.4434 3.4979 9.6897 11.3666 12.1097 12.3506
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.4794 -0.1364 2.0678 2.5257 8.8583 10.3751 13.6702 13.9092
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-3.9389 -2.0637 1.3020 2.0353 8.3733 9.4018 15.8843 16.0494
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-6.0454 0.1628 2.4771 3.9045 10.3856 11.2257 11.4627 13.9198
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-5.0213 -1.0468 1.4538 2.8158 10.4002 11.1142 12.5398 13.5975
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.7181 -2.1237 0.6934 1.8007 9.8602 11.7498 12.8359 15.0112
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.2773 -1.8715 0.7667 2.8406 9.3918 13.0244 13.1108 14.5065
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.5951 -1.2195 3.6306 3.6306 9.3750 11.0421 11.0421 15.4359
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-4.8132 -2.0169 2.5016 3.1637 9.8177 11.1224 11.6730 14.9155
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highest occupied, lowest unoccupied level (ev): 4.4326 8.3733
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! total energy = -15.90468175 Ry
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Harris-Foulkes estimate = -15.90468176 Ry
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|
estimated scf accuracy < 0.00000004 Ry
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|
convergence has been achieved in 1 iterations
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|
!! total energy = -15.90468197 Ry
|
|
Harris-Foulkes estimate = -15.90468199 Ry
|
|
est. exchange err (dexx) = 0.00000023 Ry
|
|
- averaged Fock potential = 2.27042126 Ry
|
|
+ Fock energy = -1.13519913 Ry
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|
|
|
EXX self-consistency reached
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|
|
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|
|
Computing stress (Cartesian axis) and pressure
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|
|
|
total stress (Ry/bohr**3) (kbar) P= -127.09
|
|
-0.00086391 -0.00000000 -0.00000000 -127.09 -0.00 -0.00
|
|
-0.00000000 -0.00086391 0.00000000 -0.00 -127.09 0.00
|
|
0.00000000 0.00000000 -0.00086391 0.00 0.00 -127.09
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|
|
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|
|
Writing output data file silicon.save
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|
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|
init_run : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 0.53s CPU 0.68s WALL ( 4 calls)
|
|
stress : 0.02s CPU 0.03s 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 : 0.50s CPU 0.64s WALL ( 12 calls)
|
|
sum_band : 0.02s 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 : 0.48s CPU 0.63s WALL ( 120 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.39s CPU 0.53s WALL ( 367 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 237 calls)
|
|
cdiaghg : 0.06s CPU 0.06s WALL ( 307 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.06s CPU 0.11s WALL ( 367 calls)
|
|
h_psi:calbec : 0.00s CPU 0.01s WALL ( 367 calls)
|
|
vloc_psi : 0.06s CPU 0.10s WALL ( 367 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 367 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.01s WALL ( 447 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 135 calls)
|
|
fftw : 0.07s CPU 0.10s WALL ( 5856 calls)
|
|
fftc : 0.19s CPU 0.31s WALL ( 12640 calls)
|
|
fftcw : 0.05s CPU 0.06s WALL ( 3320 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.20s CPU 0.28s WALL ( 21951 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
vexx : 0.33s CPU 0.42s WALL ( 208 calls)
|
|
exxenergy : 0.03s CPU 0.05s WALL ( 7 calls)
|
|
|
|
PWSCF : 0.71s CPU 0.91s WALL
|
|
|
|
|
|
This run was terminated on: 17:37:56 6Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|