mirror of https://gitlab.com/QEF/q-e.git
301 lines
12 KiB
Plaintext
301 lines
12 KiB
Plaintext
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Program PWSCF v.6.3rc starts on 18Jun2018 at 10:55:35
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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Atomic positions and unit cell read from directory:
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./sic.save/
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file C.UPF: wavefunction(s) 3d renormalized
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 187 187 73 1687 1687 387
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bravais-lattice index = 2
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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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 = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 8.237000 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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./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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PseudoPot. # 2 for C read from file:
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./C.UPF
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MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
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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 461 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 28.08550 Si( 1.00)
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C 4.00 12.01078 C ( 1.00)
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24 Sym. Ops. (no inversion) found
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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 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 27
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
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k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
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k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
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k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
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k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
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k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
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k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
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k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
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k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
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k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
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k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
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k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741
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k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
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k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
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k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
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k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
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k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
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k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
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k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
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k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741
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k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
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k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
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k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
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k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
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Dense grid: 1687 G-vectors FFT dimensions: ( 18, 18, 18)
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Estimated max dynamical RAM per process > 1.14 MB
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The potential is recalculated from file :
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./sic.save/charge-density.dat
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Starting wfcs are 13 randomized atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.25E-12, avg # of iterations = 17.4
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total cpu time spent up to now is 0.7 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 181 PWs) bands (ev):
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-6.1137 10.0548 10.0548 10.0548 15.4331 16.5944 16.5944 16.5944
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k =-0.3333 0.3333-0.3333 ( 205 PWs) bands (ev):
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-4.0594 3.2705 8.9660 8.9660 14.8907 17.0012 17.0012 19.7486
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k =-0.6667 0.6667-0.6667 ( 205 PWs) bands (ev):
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-4.0594 3.2705 8.9660 8.9660 14.8907 17.0012 17.0012 19.7486
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k = 0.3333 0.3333 0.3333 ( 205 PWs) bands (ev):
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-4.0594 3.2705 8.9660 8.9660 14.8907 17.0012 17.0012 19.7486
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k = 0.0000 0.6667 0.0000 ( 218 PWs) bands (ev):
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-3.3673 4.4014 6.9874 6.9874 11.9190 14.5325 21.8101 21.8101
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k =-0.3333 1.0000-0.3333 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k = 0.6667 0.6667 0.6667 ( 205 PWs) bands (ev):
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-4.0594 3.2705 8.9660 8.9660 14.8907 17.0012 17.0012 19.7486
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k = 0.3333 1.0000 0.3333 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k = 0.0000 1.3333 0.0000 ( 218 PWs) bands (ev):
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-3.3673 4.4014 6.9874 6.9874 11.9190 14.5325 21.8101 21.8101
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k =-0.3333-0.3333 0.3333 ( 205 PWs) bands (ev):
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-4.0594 3.2705 8.9660 8.9660 14.8907 17.0012 17.0012 19.7486
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k =-0.6667 0.0000 0.0000 ( 218 PWs) bands (ev):
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-3.3673 4.4014 6.9874 6.9874 11.9190 14.5325 21.8101 21.8101
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k =-1.0000 0.3333-0.3333 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k = 0.0000 0.0000 0.6667 ( 218 PWs) bands (ev):
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-3.3673 4.4014 6.9874 6.9874 11.9190 14.5325 21.8101 21.8101
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k =-0.3333 0.3333 0.3333 ( 205 PWs) bands (ev):
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-4.0594 3.2705 8.9660 8.9660 14.8907 17.0012 17.0012 19.7486
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k =-0.6667 0.6667-0.0000 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k = 0.3333 0.3333 1.0000 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k = 0.0000 0.6667 0.6667 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k =-0.3333 1.0000 0.3333 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k =-0.6667-0.6667 0.6667 ( 205 PWs) bands (ev):
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-4.0594 3.2705 8.9660 8.9660 14.8907 17.0012 17.0012 19.7486
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k =-1.0000-0.3333 0.3333 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k =-1.3333 0.0000 0.0000 ( 218 PWs) bands (ev):
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-3.3673 4.4014 6.9874 6.9874 11.9190 14.5325 21.8101 21.8101
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k =-0.3333-0.3333 1.0000 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k =-0.6667-0.0000 0.6667 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k =-1.0000 0.3333 0.3333 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k = 0.0000 0.0000 1.3333 ( 218 PWs) bands (ev):
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-3.3673 4.4014 6.9874 6.9874 11.9190 14.5325 21.8101 21.8101
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k =-0.3333 0.3333 1.0000 ( 220 PWs) bands (ev):
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-1.5353 2.4135 3.8193 7.4320 13.1854 18.8150 20.3459 21.3468
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k =-0.6667 0.6667 0.6667 ( 205 PWs) bands (ev):
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-4.0594 3.2705 8.9660 8.9660 14.8907 17.0012 17.0012 19.7486
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highest occupied, lowest unoccupied level (ev): 10.0548 11.9190
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Writing output data file sic.save/
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init_run : 0.11s CPU 0.08s WALL ( 1 calls)
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electrons : 1.08s CPU 0.60s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.10s CPU 0.07s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.08s CPU 0.60s WALL ( 1 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.00s WALL ( 27 calls)
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cegterg : 0.96s CPU 0.53s WALL ( 27 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.75s CPU 0.43s WALL ( 524 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 470 calls)
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cdiaghg : 0.18s CPU 0.09s WALL ( 497 calls)
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Called by h_psi:
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h_psi:pot : 0.75s CPU 0.43s WALL ( 524 calls)
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h_psi:calbec : 0.02s CPU 0.01s WALL ( 524 calls)
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vloc_psi : 0.71s CPU 0.41s WALL ( 524 calls)
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add_vuspsi : 0.02s CPU 0.01s WALL ( 524 calls)
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General routines
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calbec : 0.01s CPU 0.01s WALL ( 524 calls)
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fft : 0.00s CPU 0.00s WALL ( 4 calls)
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fftw : 0.63s CPU 0.36s WALL ( 6070 calls)
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davcio : 0.00s CPU 0.00s WALL ( 27 calls)
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Parallel routines
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PWSCF : 1.24s CPU 0.71s WALL
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This run was terminated on: 10:55:36 18Jun2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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