mirror of https://gitlab.com/QEF/q-e.git
290 lines
10 KiB
Plaintext
290 lines
10 KiB
Plaintext
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Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12:10:45
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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 metal-tetrahedra-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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/tmp/save/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 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= 4
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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/fs395/scratch/QE/espresso/test-suite/..//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 (tetrahedron method)
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cart. coord. in units 2pi/alat
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k( 1) = ( -0.0833333 0.0833333 0.0833333), wk = 0.0185185
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k( 2) = ( -0.2500000 0.2500000 -0.0833333), wk = 0.0555556
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k( 3) = ( -0.4166667 0.4166667 -0.2500000), wk = 0.0555556
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k( 4) = ( 0.4166667 -0.4166667 0.5833333), wk = 0.0555556
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k( 5) = ( 0.2500000 -0.2500000 0.4166667), wk = 0.0555556
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k( 6) = ( 0.0833333 -0.0833333 0.2500000), wk = 0.0555556
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k( 7) = ( -0.0833333 0.4166667 0.0833333), wk = 0.0555556
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k( 8) = ( -0.2500000 0.5833333 -0.0833333), wk = 0.1111111
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k( 9) = ( 0.5833333 -0.2500000 0.7500000), wk = 0.1111111
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k( 10) = ( 0.4166667 -0.0833333 0.5833333), wk = 0.1111111
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k( 11) = ( 0.2500000 0.0833333 0.4166667), wk = 0.1111111
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k( 12) = ( -0.0833333 0.7500000 0.0833333), wk = 0.0555556
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k( 13) = ( 0.7500000 -0.0833333 0.9166667), wk = 0.1111111
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k( 14) = ( 0.5833333 0.0833333 0.7500000), wk = 0.1111111
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k( 15) = ( 0.4166667 0.2500000 0.5833333), wk = 0.1111111
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k( 16) = ( -0.0833333 -0.9166667 0.0833333), wk = 0.0555556
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k( 17) = ( -0.2500000 -0.7500000 -0.0833333), wk = 0.1111111
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k( 18) = ( -0.0833333 -0.5833333 0.0833333), wk = 0.0555556
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k( 19) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0185185
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k( 20) = ( -0.4166667 0.4166667 0.0833333), wk = 0.0555556
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k( 21) = ( 0.4166667 -0.4166667 0.9166667), wk = 0.0555556
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k( 22) = ( 0.2500000 -0.2500000 0.7500000), wk = 0.0555556
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k( 23) = ( -0.2500000 0.5833333 0.2500000), wk = 0.0555556
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k( 24) = ( 0.5833333 -0.2500000 1.0833333), wk = 0.1111111
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k( 25) = ( 0.4166667 -0.0833333 0.9166667), wk = 0.1111111
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k( 26) = ( -0.2500000 -1.0833333 0.2500000), wk = 0.0555556
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k( 27) = ( -0.4166667 0.4166667 0.4166667), wk = 0.0185185
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k( 28) = ( 0.4166667 -0.4166667 1.2500000), wk = 0.0555556
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Dense grid: 869 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 0.01 Mb ( 113, 4)
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NL pseudopotentials 0.01 Mb ( 113, 4)
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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 ( 869)
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G-vector shells 0.00 Mb ( 31)
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Largest temporary arrays est. size (Mb) dimensions
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Auxiliary wavefunctions 0.03 Mb ( 113, 16)
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Each subspace H/S matrix 0.00 Mb ( 16, 16)
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Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 4)
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The potential is recalculated from file :
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/tmp/save/pwscf.save/charge-density.dat
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Starting wfc are 4 randomized atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 3.33E-08, avg # of iterations = 10.4
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total cpu time spent up to now is 0.2 secs
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End of band structure calculation
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k =-0.0833 0.0833 0.0833 ( 113 PWs) bands (ev):
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-2.9919 18.4612 20.5665 20.5665
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k =-0.2500 0.2500-0.0833 ( 103 PWs) bands (ev):
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-1.9383 14.0225 17.0322 21.4889
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k =-0.4167 0.4167-0.2500 ( 103 PWs) bands (ev):
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0.6357 8.0208 16.5641 19.8675
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k = 0.4167-0.4167 0.5833 ( 102 PWs) bands (ev):
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3.1422 4.6442 17.4636 18.1211
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k = 0.2500-0.2500 0.4167 ( 104 PWs) bands (ev):
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-0.3862 9.9153 17.6644 19.2618
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k = 0.0833-0.0833 0.2500 ( 107 PWs) bands (ev):
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-2.4637 16.2601 18.4967 19.8043
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k =-0.0833 0.4167 0.0833 ( 106 PWs) bands (ev):
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-1.4191 14.4152 16.7824 18.0724
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k =-0.2500 0.5833-0.0833 ( 103 PWs) bands (ev):
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0.6374 10.7424 13.9072 15.3648
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k = 0.5833-0.2500 0.7500 ( 102 PWs) bands (ev):
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4.1174 5.6169 12.9264 14.4323
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k = 0.4167-0.0833 0.5833 ( 103 PWs) bands (ev):
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1.6480 8.8631 12.1516 16.2070
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k = 0.2500 0.0833 0.4167 ( 103 PWs) bands (ev):
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-0.9000 12.1576 15.3050 19.3348
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k =-0.0833 0.7500 0.0833 ( 105 PWs) bands (ev):
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2.1459 11.0180 12.1107 14.6432
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k = 0.7500-0.0833 0.9167 ( 104 PWs) bands (ev):
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5.0321 8.2172 9.3933 12.6531
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k = 0.5833 0.0833 0.7500 ( 102 PWs) bands (ev):
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5.0887 6.4962 9.7757 13.9435
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k = 0.4167 0.2500 0.5833 ( 103 PWs) bands (ev):
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2.1487 6.5772 15.2207 16.6577
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k =-0.0833-0.9167 0.0833 ( 104 PWs) bands (ev):
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4.5528 7.7741 11.6177 14.2190
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k =-0.2500-0.7500-0.0833 ( 104 PWs) bands (ev):
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2.6449 9.7778 11.5101 13.1552
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k =-0.0833-0.5833 0.0833 ( 103 PWs) bands (ev):
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0.1276 13.0052 14.7973 15.4990
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k =-0.2500 0.2500 0.2500 ( 104 PWs) bands (ev):
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-1.4186 11.7931 19.3982 19.3982
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k =-0.4167 0.4167 0.0833 ( 100 PWs) bands (ev):
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0.1278 10.2828 13.5499 19.4285
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k = 0.4167-0.4167 0.9167 ( 103 PWs) bands (ev):
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3.1447 7.4410 10.7446 16.8142
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k = 0.2500-0.2500 0.7500 ( 104 PWs) bands (ev):
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3.1403 7.5230 12.0338 15.5086
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k =-0.2500 0.5833 0.2500 ( 105 PWs) bands (ev):
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1.1428 8.4841 15.7136 16.3678
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k = 0.5833-0.2500 1.0833 ( 105 PWs) bands (ev):
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3.6332 7.9102 11.1272 12.6580
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k = 0.4167-0.0833 0.9167 ( 105 PWs) bands (ev):
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5.9795 7.4188 9.2074 10.9215
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k =-0.2500-1.0833 0.2500 ( 102 PWs) bands (ev):
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5.5041 7.0196 8.8396 15.0805
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k =-0.4167 0.4167 0.4167 ( 105 PWs) bands (ev):
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1.6473 6.1010 19.4349 19.4349
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k = 0.4167-0.4167 1.2500 ( 103 PWs) bands (ev):
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3.6337 5.1286 13.8981 17.2488
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the Fermi energy is 8.3065 ev
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Writing output data file pwscf.save
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init_run : 0.01s CPU 0.01s WALL ( 1 calls)
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electrons : 0.10s CPU 0.10s 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 : 0.10s CPU 0.10s 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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cegterg : 0.09s CPU 0.09s WALL ( 28 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.07s CPU 0.07s WALL ( 348 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 292 calls)
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cdiaghg : 0.01s CPU 0.02s WALL ( 320 calls)
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Called by h_psi:
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add_vuspsi : 0.00s CPU 0.00s WALL ( 348 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 348 calls)
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fft : 0.00s CPU 0.00s WALL ( 3 calls)
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fftw : 0.06s CPU 0.06s WALL ( 2082 calls)
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davcio : 0.00s CPU 0.00s WALL ( 28 calls)
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PWSCF : 0.44s CPU 0.47s WALL
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This run was terminated on: 12:10:46 8Jan2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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