mirror of https://gitlab.com/QEF/q-e.git
300 lines
12 KiB
Plaintext
300 lines
12 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:28
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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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Atomic positions and unit cell read from directory:
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/home/pietro/espresso-svn/tempdir/silicon.save/
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 63 63 22 682 682 152
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Max 64 64 23 686 686 153
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Sum 253 253 91 2733 2733 609
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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 = 18.0000 Ry
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charge density cutoff = 72.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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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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48 Sym. Ops., with inversion, found (24 have fractional translation)
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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= 28
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
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k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0714286
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k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0714286
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k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0714286
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k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0714286
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k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0714286
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k( 7) = ( 0.0000000 0.0000000 0.6000000), wk = 0.0714286
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k( 8) = ( 0.0000000 0.0000000 0.7000000), wk = 0.0714286
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k( 9) = ( 0.0000000 0.0000000 0.8000000), wk = 0.0714286
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k( 10) = ( 0.0000000 0.0000000 0.9000000), wk = 0.0714286
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k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0714286
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k( 12) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
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k( 13) = ( 0.0000000 0.1000000 0.1000000), wk = 0.0714286
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k( 14) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0714286
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k( 15) = ( 0.0000000 0.3000000 0.3000000), wk = 0.0714286
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k( 16) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0714286
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k( 17) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0714286
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k( 18) = ( 0.0000000 0.6000000 0.6000000), wk = 0.0714286
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k( 19) = ( 0.0000000 0.7000000 0.7000000), wk = 0.0714286
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k( 20) = ( 0.0000000 0.8000000 0.8000000), wk = 0.0714286
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k( 21) = ( 0.0000000 0.9000000 0.9000000), wk = 0.0714286
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k( 22) = ( 0.0000000 1.0000000 1.0000000), wk = 0.0714286
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k( 23) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0714286
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k( 24) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0714286
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k( 25) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0714286
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k( 26) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0714286
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k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0714286
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k( 28) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0714286
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Dense grid: 2733 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 0.24Mb
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Estimated total allocated dynamical RAM > 0.97Mb
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/silicon.save/charge-density.dat
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Starting wfc are 8 randomized atomic wfcs
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Band Structure Calculation
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CG style diagonalization
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ethr = 1.25E-08, avg # of iterations = 12.4
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total cpu time spent up to now is 0.5 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
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-5.8099 6.2549 6.2549 6.2549 8.8221 8.8221 8.8221 9.7232
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k = 0.0000 0.0000 0.1000 ( 335 PWs) bands (ev):
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-5.7668 5.9810 6.0722 6.0722 8.7104 9.0571 9.0571 9.9838
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k = 0.0000 0.0000 0.2000 ( 335 PWs) bands (ev):
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-5.6337 5.3339 5.6601 5.6601 8.4238 9.6301 9.6301 10.5192
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k = 0.0000 0.0000 0.3000 ( 335 PWs) bands (ev):
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-5.4133 4.5265 5.1859 5.1859 8.0516 10.3698 10.3698 10.7062
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k = 0.0000 0.0000 0.4000 ( 347 PWs) bands (ev):
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-5.1063 3.6529 4.7266 4.7266 7.6724 10.1364 11.1866 11.1866
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k = 0.0000 0.0000 0.5000 ( 343 PWs) bands (ev):
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-4.7129 2.7564 4.3161 4.3161 7.3316 9.3547 12.0595 12.0595
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k = 0.0000 0.0000 0.6000 ( 339 PWs) bands (ev):
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-4.2358 1.8517 3.9694 3.9694 7.0565 8.6170 12.9618 12.9618
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k = 0.0000 0.0000 0.7000 ( 335 PWs) bands (ev):
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-3.6801 0.9501 3.6936 3.6936 6.8654 7.9924 13.8856 13.8856
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k = 0.0000 0.0000 0.8000 ( 335 PWs) bands (ev):
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-3.0530 0.0683 3.4948 3.4948 6.7657 7.4943 14.8291 14.8291
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k = 0.0000 0.0000 0.9000 ( 342 PWs) bands (ev):
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-2.3563 -0.7867 3.3738 3.3738 6.7691 7.1285 15.7632 15.7632
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k = 0.0000 0.0000 1.0000 ( 342 PWs) bands (ev):
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-1.5978 -1.5978 3.3334 3.3334 6.8886 6.8886 16.4070 16.4070
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k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
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-5.8099 6.2549 6.2549 6.2549 8.8221 8.8221 8.8221 9.7232
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k = 0.0000 0.1000 0.1000 ( 333 PWs) bands (ev):
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-5.7218 5.5180 5.8909 6.2146 8.9135 8.9856 9.0810 10.3168
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k = 0.0000 0.2000 0.2000 ( 335 PWs) bands (ev):
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-5.4577 4.2238 5.0583 6.0750 9.1873 9.2787 9.3685 11.4991
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k = 0.0000 0.3000 0.3000 ( 333 PWs) bands (ev):
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-5.0244 2.9330 4.0923 5.8016 9.3562 9.6416 9.8965 11.9166
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k = 0.0000 0.4000 0.4000 ( 333 PWs) bands (ev):
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-4.4382 1.7660 3.1712 5.3917 9.1678 10.2713 10.5715 11.9975
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k = 0.0000 0.5000 0.5000 ( 339 PWs) bands (ev):
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-3.7277 0.7540 2.3987 4.8964 8.6931 11.0753 11.3920 12.4083
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k = 0.0000 0.6000 0.6000 ( 343 PWs) bands (ev):
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-2.9584 -0.0844 1.8684 4.3957 8.1262 12.0466 12.3047 13.1205
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k = 0.0000 0.7000 0.7000 ( 351 PWs) bands (ev):
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-2.2636 -0.7459 1.7118 3.9544 7.6098 11.3920 13.1675 13.6967
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k = 0.0000 0.8000 0.8000 ( 341 PWs) bands (ev):
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-1.8118 -1.2182 2.0701 3.6165 7.2165 9.3814 14.4148 14.9686
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k = 0.0000 0.9000 0.9000 ( 346 PWs) bands (ev):
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-1.6351 -1.5030 2.8302 3.4052 6.9710 7.6840 15.6697 15.9429
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k = 0.0000 1.0000 1.0000 ( 342 PWs) bands (ev):
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-1.5978 -1.5978 3.3334 3.3334 6.8886 6.8886 16.4070 16.4070
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k = 0.0000 0.0000 0.0000 ( 331 PWs) bands (ev):
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-5.8099 6.2549 6.2549 6.2549 8.8221 8.8221 8.8221 9.7232
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k = 0.1000 0.1000 0.1000 ( 335 PWs) bands (ev):
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-5.6783 5.1038 6.0496 6.0496 8.8476 9.1205 9.1205 10.6116
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k = 0.2000 0.2000 0.2000 ( 332 PWs) bands (ev):
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-5.2848 3.2219 5.6599 5.6599 8.5038 9.6359 9.6359 12.3332
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k = 0.3000 0.3000 0.3000 ( 344 PWs) bands (ev):
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-4.6592 1.4043 5.3188 5.3188 8.1385 9.8032 9.8032 13.8447
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k = 0.4000 0.4000 0.4000 ( 344 PWs) bands (ev):
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-3.8910 -0.1018 5.1024 5.1024 7.9003 9.6788 9.6788 13.9593
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k = 0.5000 0.5000 0.5000 ( 344 PWs) bands (ev):
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-3.4180 -0.8220 5.0289 5.0289 7.8139 9.5968 9.5968 13.8378
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Writing output data file silicon.save
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init_run : 0.01s CPU 0.02s WALL ( 1 calls)
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electrons : 0.27s CPU 0.31s 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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Called by electrons:
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c_bands : 0.27s CPU 0.31s 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 : 0.00s CPU 0.00s WALL ( 28 calls)
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ccgdiagg : 0.26s CPU 0.28s WALL ( 35 calls)
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wfcrot : 0.00s CPU 0.02s WALL ( 35 calls)
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Called by sum_band:
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Called by *cgdiagg:
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h_psi : 0.14s CPU 0.19s WALL ( 2745 calls)
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cdiaghg : 0.00s CPU 0.00s WALL ( 35 calls)
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Called by h_psi:
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h_psi:pot : 0.14s CPU 0.18s WALL ( 2745 calls)
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h_psi:calbec : 0.02s CPU 0.03s WALL ( 2745 calls)
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vloc_psi : 0.11s CPU 0.14s WALL ( 2745 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 2745 calls)
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h_1psi : 0.14s CPU 0.18s WALL ( 2710 calls)
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General routines
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calbec : 0.02s CPU 0.04s WALL ( 5455 calls)
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fft : 0.00s CPU 0.00s WALL ( 3 calls)
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fftw : 0.09s CPU 0.12s WALL ( 5980 calls)
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davcio : 0.00s CPU 0.00s WALL ( 28 calls)
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Parallel routines
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fft_scatter : 0.03s CPU 0.04s WALL ( 5983 calls)
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PWSCF : 0.53s CPU 0.58s WALL
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This run was terminated on: 13:23:28 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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