mirror of https://gitlab.com/QEF/q-e.git
196 lines
7.6 KiB
Plaintext
196 lines
7.6 KiB
Plaintext
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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:15:45
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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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Serial version
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Reading input from scf-2.in
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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/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.save/
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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 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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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/giannozz/trunk/espresso/test-suite/..//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 > 0.79 MB
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The potential is recalculated from file :
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/home/giannozz/trunk/espresso/test-suite/..//tempdir/pwscf.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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Davidson diagonalization with overlap
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ethr = 1.25E-08, avg # of iterations = 13.0
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total cpu time spent up to now is 0.3 secs
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End of band structure calculation
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k = 0.1250 0.1250 0.1250 ( 172 PWs) bands (ev):
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-5.4706 4.7382 6.0279 6.0279 8.8974 9.3395 9.3395 11.1523
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k = 0.1250 0.1250 0.3750 ( 180 PWs) bands (ev):
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-4.9390 3.1208 4.9509 5.0618 8.4665 10.1046 10.8682 11.1190
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k = 0.1250 0.1250 0.6250 ( 186 PWs) bands (ev):
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-3.8735 1.4228 3.5622 4.0290 7.6390 9.1995 12.3955 12.7019
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k = 0.1250 0.1250 0.8750 ( 192 PWs) bands (ev):
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-2.3492 -0.4822 2.7535 3.5416 7.1512 8.2502 14.7060 14.7522
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k = 0.1250 0.3750 0.3750 ( 187 PWs) bands (ev):
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-4.4237 1.6761 3.9439 5.5190 9.0810 10.0402 10.2089 12.6374
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k = 0.1250 0.3750 0.6250 ( 188 PWs) bands (ev):
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-3.4357 0.4677 2.9038 4.3187 9.2003 9.9002 11.3756 12.3445
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k = 0.1250 0.3750 0.8750 ( 189 PWs) bands (ev):
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-2.1560 -0.5888 2.1105 3.2455 8.6854 10.6099 11.6524 13.8332
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k = 0.1250 0.6250 0.6250 ( 184 PWs) bands (ev):
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-2.6862 -0.3462 2.2032 4.3656 8.1405 11.8301 11.8827 13.3481
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k = 0.3750 0.3750 0.3750 ( 183 PWs) bands (ev):
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-3.9543 0.3153 5.1954 5.1954 8.0460 9.8187 9.8187 14.0525
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k = 0.3750 0.3750 0.6250 ( 182 PWs) bands (ev):
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-3.1964 -0.5070 3.9935 4.6986 8.5444 9.8721 10.4853 13.7251
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highest occupied, lowest unoccupied level (ev): 6.0279 7.1512
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Writing output data file pwscf.save
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init_run : 0.03s CPU 0.03s WALL ( 1 calls)
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electrons : 0.13s CPU 0.14s 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 : 0.13s CPU 0.14s 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 ( 10 calls)
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cegterg : 0.12s CPU 0.12s WALL ( 10 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.08s CPU 0.07s WALL ( 150 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 130 calls)
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cdiaghg : 0.02s CPU 0.03s WALL ( 140 calls)
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Called by h_psi:
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h_psi:pot : 0.08s CPU 0.07s WALL ( 150 calls)
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h_psi:calbec : 0.01s CPU 0.00s WALL ( 150 calls)
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vloc_psi : 0.07s CPU 0.07s WALL ( 150 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 150 calls)
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General routines
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calbec : 0.01s CPU 0.00s WALL ( 150 calls)
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fft : 0.00s CPU 0.00s WALL ( 4 calls)
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fftw : 0.07s CPU 0.06s WALL ( 1618 calls)
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davcio : 0.00s CPU 0.00s WALL ( 20 calls)
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PWSCF : 0.37s CPU 0.39s WALL
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This run was terminated on: 10:15:45 12Jul2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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