mirror of https://gitlab.com/QEF/q-e.git
257 lines
10 KiB
Plaintext
257 lines
10 KiB
Plaintext
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Program PWSCF v.4.99 starts on 6Jan2012 at 11:28:17
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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.php
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Serial version
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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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Reading input from /home/giannozz/trunk/espresso/tests/scf.in1
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Atomic positions and unit cell read from directory:
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/home/giannozz/trunk/espresso/tmp/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 331
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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)
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EXX-fraction = 0.00
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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/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 transations 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= 21
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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k( 2) = ( 0.2000000 0.0000000 0.0000000), wk = 2.0000000
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k( 3) = ( 0.4000000 0.0000000 0.0000000), wk = 2.0000000
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k( 4) = ( 0.6000000 0.0000000 0.0000000), wk = 2.0000000
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k( 5) = ( 0.8000000 0.0000000 0.0000000), wk = 2.0000000
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k( 6) = ( 1.0000000 0.0000000 0.0000000), wk = 2.0000000
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k( 7) = ( 1.0000000 0.0500000 0.0500000), wk = 2.0000000
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k( 8) = ( 1.0000000 0.1000000 0.1000000), wk = 2.0000000
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k( 9) = ( 1.0000000 0.1500000 0.1500000), wk = 2.0000000
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k( 10) = ( 1.0000000 0.2000000 0.2000000), wk = 2.0000000
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k( 11) = ( 1.0000000 0.2500000 0.2500000), wk = 2.0000000
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k( 12) = ( 0.9000000 0.3000000 0.3000000), wk = 2.0000000
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k( 13) = ( 0.8000000 0.3500000 0.3500000), wk = 2.0000000
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k( 14) = ( 0.7000000 0.4000000 0.4000000), wk = 2.0000000
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k( 15) = ( 0.6000000 0.4500000 0.4500000), wk = 2.0000000
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k( 16) = ( 0.5000000 0.5000000 0.5000000), wk = 2.0000000
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k( 17) = ( 0.4000000 0.4000000 0.4000000), wk = 2.0000000
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k( 18) = ( 0.3000000 0.3000000 0.3000000), wk = 2.0000000
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k( 19) = ( 0.2000000 0.2000000 0.2000000), wk = 2.0000000
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k( 20) = ( 0.1000000 0.1000000 0.1000000), wk = 2.0000000
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k( 21) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
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Largest allocated arrays est. size (Mb) dimensions
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Kohn-Sham Wavefunctions 0.02 Mb ( 194, 8)
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NL pseudopotentials 0.02 Mb ( 194, 8)
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Each V/rho on FFT grid 0.05 Mb ( 3375)
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Each G-vector array 0.01 Mb ( 1459)
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G-vector shells 0.00 Mb ( 43)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.09 Mb ( 194, 32)
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Each subspace H/S matrix 0.02 Mb ( 32, 32)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 8)
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The potential is recalculated from file :
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/home/giannozz/trunk/espresso/tmp/pwscf.save/charge-density.dat
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.1 secs
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per-process dynamical memory: 1.5 Mb
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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 = 12.2
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total cpu time spent up to now is 0.4 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-5.6687 6.3360 6.3360 6.3360 8.8977 8.8977 8.8977 9.8994
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k = 0.2000 0.0000 0.0000 band energies (ev):
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-5.5035 5.4454 5.7234 5.7234 8.5043 9.7229 9.7229 10.6608
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k = 0.4000 0.0000 0.0000 band energies (ev):
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-4.9866 3.7828 4.7737 4.7737 7.7521 10.2158 11.2953 11.2953
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k = 0.6000 0.0000 0.0000 band energies (ev):
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-4.1136 1.9721 4.0067 4.0067 7.1390 8.7032 13.0662 13.0662
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k = 0.8000 0.0000 0.0000 band energies (ev):
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-2.9485 0.1736 3.5278 3.5278 6.8246 7.5723 14.9321 14.9321
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k = 1.0000 0.0000 0.0000 band energies (ev):
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-1.4850 -1.4850 3.3662 3.3662 6.9634 6.9634 16.4944 16.4944
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k = 1.0000 0.0500 0.0500 band energies (ev):
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-1.4923 -1.4612 3.2169 3.3843 6.9843 7.1849 16.2778 16.3621
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k = 1.0000 0.1000 0.1000 band energies (ev):
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-1.5207 -1.3958 2.8622 3.4386 7.0440 7.7574 15.7717 16.0203
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k = 1.0000 0.1500 0.1500 band energies (ev):
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-1.5798 -1.2602 2.4549 3.5283 7.1511 8.5465 15.1579 15.5735
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k = 1.0000 0.2000 0.2000 band energies (ev):
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-1.6804 -1.1105 2.0973 3.6521 7.2847 9.4656 14.5296 15.0768
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k = 1.0000 0.2500 0.2500 band energies (ev):
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-1.8691 -0.8929 1.8512 3.8081 7.4704 10.4622 13.8961 14.4265
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k = 0.9000 0.3000 0.3000 band energies (ev):
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-2.2719 -0.5830 1.9303 4.0284 7.7398 11.5404 12.8398 12.9952
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k = 0.8000 0.3500 0.3500 band energies (ev):
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-2.6934 -0.5107 2.5730 4.3285 8.1281 11.4263 11.6625 12.8909
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k = 0.7000 0.4000 0.4000 band energies (ev):
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-3.0177 -0.6089 3.5481 4.6665 8.5204 10.1860 10.6575 14.0689
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k = 0.6000 0.4500 0.4500 band energies (ev):
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-3.2069 -0.7161 4.5528 4.9555 8.3606 9.6341 9.9523 14.1718
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k = 0.5000 0.5000 0.5000 band energies (ev):
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-3.2602 -0.7570 5.0794 5.0794 7.9254 9.6978 9.6978 13.8859
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k = 0.4000 0.4000 0.4000 band energies (ev):
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-3.7594 -0.0186 5.1539 5.1539 8.0020 9.7831 9.7831 14.0013
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k = 0.3000 0.3000 0.3000 band energies (ev):
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-4.5385 1.4884 5.3733 5.3733 8.2161 9.9000 9.9000 13.9086
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k = 0.2000 0.2000 0.2000 band energies (ev):
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-5.1604 3.3112 5.7239 5.7239 8.5984 9.7278 9.7278 12.4378
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k = 0.1000 0.1000 0.1000 band energies (ev):
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-5.5450 5.1930 6.1230 6.1230 8.9569 9.2022 9.2022 10.7501
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-5.6687 6.3360 6.3360 6.3360 8.8977 8.8977 8.8977 9.8994
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Writing output data file pwscf.save
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init_run : 0.02s CPU 0.02s WALL ( 1 calls)
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electrons : 0.24s CPU 0.25s 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 : 0.24s CPU 0.25s 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 ( 21 calls)
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cegterg : 0.22s CPU 0.23s WALL ( 21 calls)
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Called by *egterg:
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h_psi : 0.10s CPU 0.12s WALL ( 299 calls)
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g_psi : 0.01s CPU 0.01s WALL ( 257 calls)
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cdiaghg : 0.08s CPU 0.07s WALL ( 278 calls)
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Called by h_psi:
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add_vuspsi : 0.00s CPU 0.00s WALL ( 299 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 299 calls)
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fft : 0.00s CPU 0.00s WALL ( 3 calls)
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fftw : 0.09s CPU 0.09s WALL ( 3250 calls)
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PWSCF : 0.41s CPU 0.43s WALL
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This run was terminated on: 11:28:18 6Jan2012
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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