mirror of https://gitlab.com/QEF/q-e.git
293 lines
11 KiB
Plaintext
293 lines
11 KiB
Plaintext
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Program PWSCF v.6.5 starts on 25Apr2020 at 21: 5:28
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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Reading input from metal-tetrahedra-1.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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./pwscf.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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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
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( 1 1 0 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/giannozz/q-e-mio/test-suite/..//pseudo/Al.pz-vbc.UPF
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MD5 check sum: f06ceae8da0fe5c02c98e3688433298c
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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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Estimated max dynamical RAM per process > 0.47 MB
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The potential is recalculated from file :
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./pwscf.save/charge-density
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Starting wfcs 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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-2.9926 18.4600 20.5653 20.5653
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k =-0.2500 0.2500-0.0833 ( 103 PWs) bands (ev):
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-1.9392 14.0213 17.0312 21.4876
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k =-0.4167 0.4167-0.2500 ( 103 PWs) bands (ev):
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0.6349 8.0198 16.5632 19.8663
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k = 0.4167-0.4167 0.5833 ( 102 PWs) bands (ev):
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3.1414 4.6432 17.4627 18.1201
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k = 0.2500-0.2500 0.4167 ( 104 PWs) bands (ev):
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-0.3870 9.9142 17.6633 19.2610
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k = 0.0833-0.0833 0.2500 ( 107 PWs) bands (ev):
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-2.4645 16.2588 18.4956 19.8031
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k =-0.0833 0.4167 0.0833 ( 106 PWs) bands (ev):
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-1.4199 14.4140 16.7814 18.0713
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k =-0.2500 0.5833-0.0833 ( 103 PWs) bands (ev):
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0.6366 10.7412 13.9065 15.3638
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k = 0.5833-0.2500 0.7500 ( 102 PWs) bands (ev):
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4.1166 5.6159 12.9257 14.4312
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k = 0.4167-0.0833 0.5833 ( 103 PWs) bands (ev):
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1.6472 8.8620 12.1509 16.2060
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k = 0.2500 0.0833 0.4167 ( 103 PWs) bands (ev):
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-0.9008 12.1564 15.3042 19.3338
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k =-0.0833 0.7500 0.0833 ( 105 PWs) bands (ev):
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2.1451 11.0174 12.1094 14.6422
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k = 0.7500-0.0833 0.9167 ( 104 PWs) bands (ev):
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5.0311 8.2169 9.3920 12.6521
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k = 0.5833 0.0833 0.7500 ( 102 PWs) bands (ev):
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5.0878 6.4951 9.7750 13.9425
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k = 0.4167 0.2500 0.5833 ( 103 PWs) bands (ev):
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2.1479 6.5762 15.2199 16.6566
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k =-0.0833-0.9167 0.0833 ( 104 PWs) bands (ev):
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4.5518 7.7736 11.6164 14.2180
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k =-0.2500-0.7500-0.0833 ( 104 PWs) bands (ev):
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2.6440 9.7767 11.5095 13.1541
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k =-0.0833-0.5833 0.0833 ( 103 PWs) bands (ev):
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0.1268 13.0040 14.7966 15.4980
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k =-0.2500 0.2500 0.2500 ( 104 PWs) bands (ev):
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-1.4194 11.7920 19.3971 19.3971
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k =-0.4167 0.4167 0.0833 ( 100 PWs) bands (ev):
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0.1270 10.2816 13.5491 19.4274
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k = 0.4167-0.4167 0.9167 ( 103 PWs) bands (ev):
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3.1439 7.4399 10.7439 16.8131
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k = 0.2500-0.2500 0.7500 ( 104 PWs) bands (ev):
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3.1395 7.5221 12.0330 15.5076
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k =-0.2500 0.5833 0.2500 ( 105 PWs) bands (ev):
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1.1420 8.4831 15.7129 16.3668
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k = 0.5833-0.2500 1.0833 ( 105 PWs) bands (ev):
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3.6323 7.9091 11.1267 12.6569
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k = 0.4167-0.0833 0.9167 ( 105 PWs) bands (ev):
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5.9785 7.4177 9.2069 10.9203
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k =-0.2500-1.0833 0.2500 ( 102 PWs) bands (ev):
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5.5032 7.0187 8.8388 15.0795
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k =-0.4167 0.4167 0.4167 ( 105 PWs) bands (ev):
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1.6464 6.1000 19.4338 19.4338
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k = 0.4167-0.4167 1.2500 ( 103 PWs) bands (ev):
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3.6329 5.1276 13.8973 17.2477
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the Fermi energy is 8.3056 ev
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(compare with: 8.1533 eV, computed in scf)
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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 : 0.08s CPU 0.09s 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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hinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.08s CPU 0.08s 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 : 0.07s CPU 0.07s WALL ( 28 calls)
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Called by *egterg:
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cdiaghg : 0.01s CPU 0.01s WALL ( 320 calls)
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h_psi : 0.05s CPU 0.06s WALL ( 348 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 292 calls)
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Called by h_psi:
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 348 calls)
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vloc_psi : 0.05s CPU 0.05s WALL ( 348 calls)
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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 : 0.04s CPU 0.05s WALL ( 2082 calls)
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davcio : 0.00s CPU 0.00s WALL ( 56 calls)
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Parallel routines
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PWSCF : 0.17s CPU 0.20s WALL
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This run was terminated on: 21: 5:28 25Apr2020
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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