mirror of https://gitlab.com/QEF/q-e.git
527 lines
19 KiB
Plaintext
527 lines
19 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:38:33
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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 = HSE ( 1 4 12 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 = HSE ( 1 4 12 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 0.7 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 = 3.8
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total cpu time spent up to now is 8.3 secs
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total energy = -15.83303558 Ry
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Harris-Foulkes estimate = -15.83304882 Ry
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estimated scf accuracy < 0.00007331 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 = 9.16E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 11.9 secs
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total energy = -15.83303738 Ry
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Harris-Foulkes estimate = -15.83303749 Ry
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estimated scf accuracy < 0.00000458 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 = 5.72E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 15.5 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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-7.1242 4.3342 5.6431 5.6431 9.3448 9.7501 9.7501 11.7420
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.5353 2.4823 4.4916 4.6790 8.8516 10.6096 11.3724 11.7056
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.3480 0.5341 3.0210 3.4484 7.9982 9.6824 13.0714 13.3924
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-3.6633 -1.5988 2.1284 2.9004 7.5225 8.6413 15.5495 15.6139
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-5.9626 0.8487 3.4670 5.0771 9.5325 10.5380 10.6959 13.3556
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-4.8746 -0.5123 2.2955 3.8426 9.6379 10.3784 12.0123 13.0147
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.4626 -1.7088 1.4146 2.6737 9.0943 11.1619 12.3109 14.6388
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.0484 -1.4209 1.5080 3.8097 8.5739 12.4488 12.5404 14.1263
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.4392 -0.6669 4.7016 4.7016 8.4687 10.3178 10.3178 14.8783
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-4.6232 -1.5707 3.5012 4.1883 8.9801 10.3523 11.0020 14.5247
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highest occupied, lowest unoccupied level (ev): 5.6431 7.5225
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! total energy = -15.83303755 Ry
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Harris-Foulkes estimate = -15.83303754 Ry
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estimated scf accuracy < 0.00000003 Ry
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convergence has been achieved in 3 iterations
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total energy = -15.83316747 Ry
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Harris-Foulkes estimate = -15.83316746 Ry
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est. exchange err (dexx) = 0.00012992 Ry
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- averaged Fock potential = 1.67849066 Ry
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+ Fock energy = -0.84101115 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 16.6 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 = 5.72E-08, avg # of iterations = 3.0
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total cpu time spent up to now is 21.6 secs
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total energy = -15.83318226 Ry
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Harris-Foulkes estimate = -15.83318364 Ry
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estimated scf accuracy < 0.00000323 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 = 4.04E-08, avg # of iterations = 1.0
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total cpu time spent up to now is 26.5 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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-7.1188 4.3212 5.6217 5.6217 9.3620 9.7651 9.7651 11.7576
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.5301 2.4773 4.4779 4.6657 8.8647 10.6233 11.3799 11.7113
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.3442 0.5340 3.0140 3.4386 8.0136 9.6929 13.0762 13.3954
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-3.6607 -1.5971 2.1238 2.8913 7.5386 8.6520 15.5519 15.6167
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-5.9581 0.8495 3.4589 5.0581 9.5489 10.5514 10.7005 13.3627
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-4.8707 -0.5106 2.2929 3.8307 9.6477 10.3874 12.0195 13.0174
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.4598 -1.7070 1.4158 2.6667 9.1046 11.1647 12.3188 14.6427
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.0457 -1.4182 1.5094 3.7978 8.5888 12.4499 12.5471 14.1308
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.4360 -0.6635 4.6857 4.6857 8.4900 10.3283 10.3283 14.8860
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-4.6197 -1.5669 3.4926 4.1738 8.9946 10.3612 11.0105 14.5286
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highest occupied, lowest unoccupied level (ev): 5.6217 7.5386
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! total energy = -15.83318246 Ry
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Harris-Foulkes estimate = -15.83318248 Ry
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estimated scf accuracy < 0.00000009 Ry
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convergence has been achieved in 2 iterations
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total energy = -15.83318455 Ry
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Harris-Foulkes estimate = -15.83318457 Ry
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est. exchange err (dexx) = 0.00000208 Ry
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- averaged Fock potential = 1.68256342 Ry
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+ Fock energy = -0.84155436 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 27.9 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 = 4.04E-08, avg # of iterations = 1.8
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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 = 9.37E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 40.2 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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-7.1185 4.3189 5.6191 5.6191 9.3632 9.7669 9.7669 11.7590
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-6.5298 2.4762 4.4762 4.6635 8.8660 10.6248 11.3809 11.7120
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-5.3440 0.5334 3.0128 3.4376 8.0152 9.6942 13.0764 13.3957
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-3.6607 -1.5974 2.1230 2.8904 7.5402 8.6534 15.5523 15.6167
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-5.9579 0.8492 3.4575 5.0557 9.5504 10.5533 10.7008 13.3633
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-4.8706 -0.5109 2.2923 3.8288 9.6490 10.3885 12.0203 13.0174
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-3.4599 -1.7073 1.4159 2.6656 9.1059 11.1649 12.3196 14.6431
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-4.0459 -1.4182 1.5094 3.7964 8.5903 12.4497 12.5479 14.1312
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-5.4359 -0.6634 4.6839 4.6839 8.4916 10.3295 10.3295 14.8869
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-4.6197 -1.5667 3.4911 4.1720 8.9958 10.3621 11.0118 14.5291
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highest occupied, lowest unoccupied level (ev): 5.6191 7.5402
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! total energy = -15.83318477 Ry
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Harris-Foulkes estimate = -15.83318481 Ry
|
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estimated scf accuracy < 0.00000008 Ry
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|
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convergence has been achieved in 1 iterations
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!! total energy = -15.83318481 Ry
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Harris-Foulkes estimate = -15.83318485 Ry
|
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est. exchange err (dexx) = 0.00000004 Ry
|
|
- averaged Fock potential = 1.68319879 Ry
|
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+ Fock energy = -0.84164448 Ry
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EXX self-consistency reached
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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)
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|
electrons : 22.88s CPU 37.19s WALL ( 4 calls)
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|
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|
Called by init_run:
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|
wfcinit : 0.00s CPU 0.01s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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|
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|
Called by electrons:
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|
c_bands : 22.84s CPU 37.10s WALL ( 12 calls)
|
|
sum_band : 0.03s CPU 0.04s WALL ( 12 calls)
|
|
v_of_rho : 0.00s CPU 0.04s WALL ( 12 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 12 calls)
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|
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|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 320 calls)
|
|
cegterg : 22.83s CPU 37.09s WALL ( 120 calls)
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|
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|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 22.73s CPU 36.95s WALL ( 365 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 235 calls)
|
|
cdiaghg : 0.06s CPU 0.08s WALL ( 305 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.09s CPU 0.14s WALL ( 365 calls)
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 365 calls)
|
|
vloc_psi : 0.06s CPU 0.12s WALL ( 365 calls)
|
|
add_vuspsi : 0.01s CPU 0.00s WALL ( 365 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.02s WALL ( 435 calls)
|
|
fft : 0.00s CPU 0.03s WALL ( 129 calls)
|
|
fftw : 0.08s CPU 0.13s WALL ( 5812 calls)
|
|
fftc : 17.54s CPU 30.86s WALL ( 777216 calls)
|
|
fftcw : 0.05s CPU 0.10s WALL ( 3196 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 11.07s CPU 22.56s WALL ( 786353 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.16s CPU 0.24s WALL ( 4 calls)
|
|
vexx : 22.64s CPU 36.81s WALL ( 206 calls)
|
|
exxenergy : 2.68s CPU 3.89s WALL ( 7 calls)
|
|
|
|
PWSCF : 25.84s CPU 41.47s WALL
|
|
|
|
|
|
This run was terminated on: 17:39:14 6Dec2016
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|
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|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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