mirror of https://gitlab.com/QEF/q-e.git
299 lines
12 KiB
Plaintext
299 lines
12 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 13:23:29
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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/al.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 30 30 13 216 216 64
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Max 31 31 14 218 218 65
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Sum 121 121 55 869 869 259
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bravais-lattice index = 2
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lattice parameter (alat) = 7.5000 a.u.
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unit-cell volume = 105.4688 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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number of electrons = 3.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 15.0000 Ry
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charge density cutoff = 60.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 7.500000 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 Al read from file:
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/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
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MD5 check sum: 614279c88ff8d45c90147292d03ed420
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 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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Al 3.00 26.98000 Al( 1.00)
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48 Sym. Ops., with inversion, found
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Cartesian axes
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site n. atom positions (alat units)
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1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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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: 869 G-vectors FFT dimensions: ( 15, 15, 15)
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Estimated max dynamical RAM per process > 0.09Mb
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Estimated total allocated dynamical RAM > 0.37Mb
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The potential is recalculated from file :
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/home/pietro/espresso-svn/tempdir/al.save/charge-density.dat
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Starting wfc are 4 randomized atomic wfcs + 4 random wfc
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Band Structure Calculation
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CG style diagonalization
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ethr = 3.33E-08, avg # of iterations = 19.1
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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 ( 113 PWs) bands (ev):
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-3.1911 21.1779 21.1779 21.1779 22.5548 22.5548 22.5548 25.0594
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k = 0.0000 0.0000 0.1000 ( 113 PWs) bands (ev):
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-3.0960 20.2345 20.2345 20.4975 22.3537 23.6411 23.6411 25.9287
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k = 0.0000 0.0000 0.2000 ( 109 PWs) bands (ev):
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-2.8098 18.9731 18.9731 19.2306 21.8284 24.6166 25.3242 25.3242
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k = 0.0000 0.0000 0.3000 ( 109 PWs) bands (ev):
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-2.3374 17.8217 17.8217 17.9494 21.1220 21.9036 27.1376 27.1376
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k = 0.0000 0.0000 0.4000 ( 101 PWs) bands (ev):
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-1.6744 16.7876 16.8290 16.8290 19.2414 20.3615 28.9855 28.9855
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k = 0.0000 0.0000 0.5000 ( 101 PWs) bands (ev):
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-0.8358 15.7868 15.9782 15.9782 16.6943 19.6301 30.6861 30.7665
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k = 0.0000 0.0000 0.6000 ( 105 PWs) bands (ev):
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0.1793 14.2790 14.9597 15.2838 15.2838 18.9639 31.6188 32.4007
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k = 0.0000 0.0000 0.7000 ( 104 PWs) bands (ev):
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1.3652 12.0073 14.3128 14.7456 14.7456 18.4256 32.6725 33.8804
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k = 0.0000 0.0000 0.8000 ( 104 PWs) bands (ev):
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2.7094 9.8878 13.8493 14.3624 14.3624 18.0253 33.7772 35.2252
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k = 0.0000 0.0000 0.9000 ( 108 PWs) bands (ev):
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4.1820 7.9476 13.5676 14.1319 14.1319 17.7783 34.7373 36.3496
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k = 0.0000 0.0000 1.0000 ( 108 PWs) bands (ev):
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5.3310 6.6439 13.4746 14.0553 14.0553 17.6952 35.1698 36.8707
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-3.1911 21.1779 21.1779 21.1779 22.5548 22.5548 22.5548 25.0594
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k = 0.0000 0.1000 0.1000 ( 113 PWs) bands (ev):
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-3.0010 18.9137 19.5392 21.3627 22.6653 23.4717 23.9539 26.8796
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k = 0.0000 0.2000 0.2000 ( 105 PWs) bands (ev):
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-2.4299 16.1143 17.2993 21.9193 22.8616 24.0951 24.5795 25.4076
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k = 0.0000 0.3000 0.3000 ( 99 PWs) bands (ev):
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-1.4870 13.5863 15.0769 21.6459 22.8444 23.7482 24.1181 24.8942
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k = 0.0000 0.4000 0.4000 ( 101 PWs) bands (ev):
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-0.1882 11.3801 13.0087 19.6780 21.7703 24.1281 24.9937 25.9732
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k = 0.0000 0.5000 0.5000 ( 97 PWs) bands (ev):
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1.4594 9.5217 11.1700 17.9574 19.9890 25.7807 26.2524 27.3595
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k = 0.0000 0.6000 0.6000 ( 101 PWs) bands (ev):
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3.4334 8.0054 9.6038 16.5473 18.4499 27.7656 27.8169 29.0388
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k = 0.0000 0.7000 0.7000 ( 101 PWs) bands (ev):
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5.6963 6.8315 8.3756 15.4530 17.1962 26.1511 29.6916 30.0710
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k = 0.0000 0.8000 0.8000 ( 102 PWs) bands (ev):
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5.9965 7.2958 8.4235 14.6760 16.2200 22.4583 31.8163 32.6384
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k = 0.0000 0.9000 0.9000 ( 102 PWs) bands (ev):
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5.4971 6.8278 11.0939 14.2121 15.3774 19.2154 33.9822 35.2747
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k = 0.0000 1.0000 1.0000 ( 108 PWs) bands (ev):
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5.3310 6.6439 13.4746 14.0553 14.0553 17.6952 35.1698 36.8707
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k = 0.0000 0.0000 0.0000 ( 113 PWs) bands (ev):
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-3.1911 21.1779 21.1779 21.1779 22.5548 22.5548 22.5548 25.0594
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k = 0.1000 0.1000 0.1000 ( 113 PWs) bands (ev):
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-2.9062 17.7709 20.4032 20.4032 23.3001 23.7477 23.7477 27.0024
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k = 0.2000 0.2000 0.2000 ( 107 PWs) bands (ev):
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-2.0533 13.7137 19.6279 19.6279 23.0615 24.2362 24.2362 26.4754
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k = 0.3000 0.3000 0.3000 ( 98 PWs) bands (ev):
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-0.6503 9.9632 19.2750 19.2750 22.4589 22.4589 22.9269 26.5121
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k = 0.4000 0.4000 0.4000 ( 105 PWs) bands (ev):
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1.2756 6.6142 19.3716 19.3716 20.9653 20.9653 23.1546 24.9938
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k = 0.5000 0.5000 0.5000 ( 108 PWs) bands (ev):
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3.5956 3.8189 19.8981 19.8981 19.9672 19.9672 23.7149 23.9816
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Writing output data file al.save
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init_run : 0.00s CPU 0.02s WALL ( 1 calls)
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electrons : 0.27s CPU 0.39s 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 0.39s 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 : 0.24s CPU 0.37s WALL ( 54 calls)
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wfcrot : 0.03s CPU 0.02s WALL ( 54 calls)
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Called by sum_band:
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Called by *cgdiagg:
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h_psi : 0.18s CPU 0.21s WALL ( 4067 calls)
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cdiaghg : 0.00s CPU 0.00s WALL ( 54 calls)
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Called by h_psi:
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h_psi:pot : 0.16s CPU 0.21s WALL ( 4067 calls)
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h_psi:calbec : 0.01s CPU 0.05s WALL ( 4067 calls)
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vloc_psi : 0.13s CPU 0.14s WALL ( 4067 calls)
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add_vuspsi : 0.02s CPU 0.01s WALL ( 4067 calls)
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h_1psi : 0.16s CPU 0.21s WALL ( 4013 calls)
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General routines
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calbec : 0.00s CPU 0.06s WALL ( 8080 calls)
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fft : 0.00s CPU 0.00s WALL ( 3 calls)
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fftw : 0.11s CPU 0.12s WALL ( 8890 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 : 0.04s CPU 0.05s WALL ( 8893 calls)
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PWSCF : 0.66s CPU 0.87s WALL
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This run was terminated on: 13:23:30 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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