mirror of https://gitlab.com/QEF/q-e.git
474 lines
17 KiB
Plaintext
474 lines
17 KiB
Plaintext
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Program PWSCF v.6.4rc starts on 1Mar2019 at 15:58:49
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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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Waiting for input...
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Reading input from standard input
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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/q-e-mio/tempdir/di.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 199 199 85 1917 1917 459
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bravais-lattice index = 2
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lattice parameter (alat) = 6.1000 a.u.
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unit-cell volume = 56.7452 (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= 4
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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celldm(1)= 6.100000 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 C read from file:
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/home/giannozz/q-e-mio/pseudo/C.pz-vbc.UPF
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MD5 check sum: b3df27665907f6396c9b9f9dac2a9cb5
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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 269 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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C 4.00 12.00000 C ( 1.00)
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48 Sym. Ops., with inversion, found (24 have fractional translation)
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Cartesian axes
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site n. atom positions (alat units)
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1 C tau( 1) = ( 0.2500000 -0.2500000 -0.2500000 )
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2 C tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 64
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
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k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0312500
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k( 4) = ( 0.7500000 0.7500000 0.7500000), wk = 0.0312500
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k( 5) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.0312500
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k( 6) = ( 0.0000000 0.0000000 0.5000000), wk = 0.0312500
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k( 7) = ( 0.2500000 0.2500000 0.7500000), wk = 0.0312500
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k( 8) = ( 0.5000000 0.5000000 1.0000000), wk = 0.0312500
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k( 9) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0312500
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k( 10) = ( -0.2500000 -0.2500000 0.7500000), wk = 0.0312500
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k( 11) = ( 0.0000000 0.0000000 1.0000000), wk = 0.0312500
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k( 12) = ( 0.2500000 0.2500000 1.2500000), wk = 0.0312500
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k( 13) = ( -0.7500000 -0.7500000 0.7500000), wk = 0.0312500
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k( 14) = ( -0.5000000 -0.5000000 1.0000000), wk = 0.0312500
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k( 15) = ( -0.2500000 -0.2500000 1.2500000), wk = 0.0312500
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k( 16) = ( 0.0000000 0.0000000 1.5000000), wk = 0.0312500
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k( 17) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 18) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
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k( 19) = ( 0.2500000 0.7500000 0.2500000), wk = 0.0312500
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k( 20) = ( 0.5000000 1.0000000 0.5000000), wk = 0.0312500
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k( 21) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500
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k( 22) = ( -0.2500000 0.2500000 0.2500000), wk = 0.0312500
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k( 23) = ( 0.0000000 0.5000000 0.5000000), wk = 0.0312500
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k( 24) = ( 0.2500000 0.7500000 0.7500000), wk = 0.0312500
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k( 25) = ( -0.7500000 -0.2500000 0.2500000), wk = 0.0312500
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k( 26) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0312500
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k( 27) = ( -0.2500000 0.2500000 0.7500000), wk = 0.0312500
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k( 28) = ( 0.0000000 0.5000000 1.0000000), wk = 0.0312500
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k( 29) = ( -1.0000000 -0.5000000 0.5000000), wk = 0.0312500
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k( 30) = ( -0.7500000 -0.2500000 0.7500000), wk = 0.0312500
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k( 31) = ( -0.5000000 0.0000000 1.0000000), wk = 0.0312500
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k( 32) = ( -0.2500000 0.2500000 1.2500000), wk = 0.0312500
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k( 33) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.0312500
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k( 34) = ( -0.2500000 0.7500000 -0.2500000), wk = 0.0312500
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k( 35) = ( 0.0000000 1.0000000 0.0000000), wk = 0.0312500
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k( 36) = ( 0.2500000 1.2500000 0.2500000), wk = 0.0312500
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k( 37) = ( -0.7500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 38) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500
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k( 39) = ( -0.2500000 0.7500000 0.2500000), wk = 0.0312500
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k( 40) = ( 0.0000000 1.0000000 0.5000000), wk = 0.0312500
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k( 41) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 42) = ( -0.7500000 0.2500000 0.2500000), wk = 0.0312500
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k( 43) = ( -0.5000000 0.5000000 0.5000000), wk = 0.0312500
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k( 44) = ( -0.2500000 0.7500000 0.7500000), wk = 0.0312500
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k( 45) = ( -1.2500000 -0.2500000 0.2500000), wk = 0.0312500
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k( 46) = ( -1.0000000 0.0000000 0.5000000), wk = 0.0312500
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k( 47) = ( -0.7500000 0.2500000 0.7500000), wk = 0.0312500
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k( 48) = ( -0.5000000 0.5000000 1.0000000), wk = 0.0312500
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k( 49) = ( -0.7500000 0.7500000 -0.7500000), wk = 0.0312500
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k( 50) = ( -0.5000000 1.0000000 -0.5000000), wk = 0.0312500
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k( 51) = ( -0.2500000 1.2500000 -0.2500000), wk = 0.0312500
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k( 52) = ( 0.0000000 1.5000000 0.0000000), wk = 0.0312500
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k( 53) = ( -1.0000000 0.5000000 -0.5000000), wk = 0.0312500
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k( 54) = ( -0.7500000 0.7500000 -0.2500000), wk = 0.0312500
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k( 55) = ( -0.5000000 1.0000000 0.0000000), wk = 0.0312500
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k( 56) = ( -0.2500000 1.2500000 0.2500000), wk = 0.0312500
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k( 57) = ( -1.2500000 0.2500000 -0.2500000), wk = 0.0312500
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k( 58) = ( -1.0000000 0.5000000 0.0000000), wk = 0.0312500
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k( 59) = ( -0.7500000 0.7500000 0.2500000), wk = 0.0312500
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k( 60) = ( -0.5000000 1.0000000 0.5000000), wk = 0.0312500
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k( 61) = ( -1.5000000 0.0000000 0.0000000), wk = 0.0312500
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k( 62) = ( -1.2500000 0.2500000 0.2500000), wk = 0.0312500
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k( 63) = ( -1.0000000 0.5000000 0.5000000), wk = 0.0312500
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k( 64) = ( -0.7500000 0.7500000 0.7500000), wk = 0.0312500
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Dense grid: 1917 G-vectors FFT dimensions: ( 20, 20, 20)
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Estimated max dynamical RAM per process > 0.95 MB
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The potential is recalculated from file :
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/home/giannozz/q-e-mio/tempdir/di.save/charge-density
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Starting wfcs 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-13, avg # of iterations = 11.5
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total cpu time spent up to now is 1.3 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 259 PWs) bands (ev):
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-6.4386 19.3977 19.3977 19.3977
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k = 0.2500 0.2500 0.2500 ( 247 PWs) bands (ev):
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-4.3800 11.1721 17.0930 17.0930
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k = 0.5000 0.5000 0.5000 ( 242 PWs) bands (ev):
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1.3328 2.0781 15.8054 15.8054
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k = 0.7500 0.7500 0.7500 ( 247 PWs) bands (ev):
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-4.3800 11.1721 17.0930 17.0930
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k =-0.2500-0.2500 0.2500 ( 247 PWs) bands (ev):
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-4.3800 11.1721 17.0930 17.0930
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k = 0.0000 0.0000 0.5000 ( 234 PWs) bands (ev):
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-3.6839 13.8637 13.8637 14.5737
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k = 0.2500 0.2500 0.7500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k = 0.5000 0.5000 1.0000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-0.5000-0.5000 0.5000 ( 242 PWs) bands (ev):
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1.3328 2.0781 15.8054 15.8054
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k =-0.2500-0.2500 0.7500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k = 0.0000 0.0000 1.0000 ( 230 PWs) bands (ev):
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4.2491 4.2491 11.0419 11.0419
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k = 0.2500 0.2500 1.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.7500-0.7500 0.7500 ( 247 PWs) bands (ev):
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-4.3800 11.1721 17.0930 17.0930
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k =-0.5000-0.5000 1.0000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-0.2500-0.2500 1.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k = 0.0000 0.0000 1.5000 ( 234 PWs) bands (ev):
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-3.6839 13.8637 13.8637 14.5737
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k =-0.2500 0.2500-0.2500 ( 247 PWs) bands (ev):
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-4.3800 11.1721 17.0930 17.0930
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k = 0.0000 0.5000 0.0000 ( 234 PWs) bands (ev):
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-3.6839 13.8637 13.8637 14.5737
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k = 0.2500 0.7500 0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k = 0.5000 1.0000 0.5000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-0.5000 0.0000 0.0000 ( 234 PWs) bands (ev):
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-3.6839 13.8637 13.8637 14.5737
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k =-0.2500 0.2500 0.2500 ( 247 PWs) bands (ev):
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-4.3800 11.1721 17.0930 17.0930
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k = 0.0000 0.5000 0.5000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k = 0.2500 0.7500 0.7500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.7500-0.2500 0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.5000 0.0000 0.5000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-0.2500 0.2500 0.7500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k = 0.0000 0.5000 1.0000 ( 252 PWs) bands (ev):
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5.7054 5.7054 7.9452 7.9452
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k =-1.0000-0.5000 0.5000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-0.7500-0.2500 0.7500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.5000 0.0000 1.0000 ( 252 PWs) bands (ev):
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5.7054 5.7054 7.9452 7.9452
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k =-0.2500 0.2500 1.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.5000 0.5000-0.5000 ( 242 PWs) bands (ev):
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1.3328 2.0781 15.8054 15.8054
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k =-0.2500 0.7500-0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k = 0.0000 1.0000 0.0000 ( 230 PWs) bands (ev):
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4.2491 4.2491 11.0419 11.0419
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k = 0.2500 1.2500 0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.7500 0.2500-0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.5000 0.5000 0.0000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-0.2500 0.7500 0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k = 0.0000 1.0000 0.5000 ( 252 PWs) bands (ev):
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5.7054 5.7054 7.9452 7.9452
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k =-1.0000 0.0000 0.0000 ( 230 PWs) bands (ev):
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4.2491 4.2491 11.0419 11.0419
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k =-0.7500 0.2500 0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.5000 0.5000 0.5000 ( 242 PWs) bands (ev):
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1.3328 2.0781 15.8054 15.8054
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k =-0.2500 0.7500 0.7500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-1.2500-0.2500 0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-1.0000 0.0000 0.5000 ( 252 PWs) bands (ev):
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5.7054 5.7054 7.9452 7.9452
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k =-0.7500 0.2500 0.7500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.5000 0.5000 1.0000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-0.7500 0.7500-0.7500 ( 247 PWs) bands (ev):
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-4.3800 11.1721 17.0930 17.0930
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k =-0.5000 1.0000-0.5000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-0.2500 1.2500-0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k = 0.0000 1.5000 0.0000 ( 234 PWs) bands (ev):
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-3.6839 13.8637 13.8637 14.5737
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k =-1.0000 0.5000-0.5000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-0.7500 0.7500-0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.5000 1.0000 0.0000 ( 252 PWs) bands (ev):
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5.7054 5.7054 7.9452 7.9452
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k =-0.2500 1.2500 0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-1.2500 0.2500-0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-1.0000 0.5000 0.0000 ( 252 PWs) bands (ev):
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5.7054 5.7054 7.9452 7.9452
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k =-0.7500 0.7500 0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-0.5000 1.0000 0.5000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-1.5000 0.0000 0.0000 ( 234 PWs) bands (ev):
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-3.6839 13.8637 13.8637 14.5737
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k =-1.2500 0.2500 0.2500 ( 242 PWs) bands (ev):
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0.9924 6.0963 10.9234 12.9159
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k =-1.0000 0.5000 0.5000 ( 248 PWs) bands (ev):
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-1.0019 8.9711 9.4600 15.4028
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k =-0.7500 0.7500 0.7500 ( 247 PWs) bands (ev):
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-4.3800 11.1721 17.0930 17.0930
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highest occupied level (ev): 19.3977
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Writing output data file di.save/
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init_run : 0.02s CPU 0.02s WALL ( 1 calls)
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electrons : 1.17s CPU 1.20s 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 : 0.02s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
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|
c_bands : 1.17s CPU 1.20s WALL ( 1 calls)
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|
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
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|
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Called by c_bands:
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|
init_us_2 : 0.00s CPU 0.00s WALL ( 64 calls)
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|
cegterg : 1.02s CPU 1.03s WALL ( 64 calls)
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Called by sum_band:
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|
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|
Called by *egterg:
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|
h_psi : 0.94s CPU 0.97s WALL ( 866 calls)
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|
g_psi : 0.04s CPU 0.03s WALL ( 738 calls)
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|
cdiaghg : 0.06s CPU 0.07s WALL ( 802 calls)
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|
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|
Called by h_psi:
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|
h_psi:pot : 0.92s CPU 0.96s WALL ( 866 calls)
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|
h_psi:calbec : 0.02s CPU 0.01s WALL ( 866 calls)
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|
vloc_psi : 0.88s CPU 0.93s WALL ( 866 calls)
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|
add_vuspsi : 0.01s CPU 0.01s WALL ( 866 calls)
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|
|
|
General routines
|
|
calbec : 0.02s CPU 0.01s WALL ( 866 calls)
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|
fft : 0.00s CPU 0.00s WALL ( 3 calls)
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|
fftw : 0.78s CPU 0.84s WALL ( 7172 calls)
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|
davcio : 0.00s CPU 0.01s WALL ( 128 calls)
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|
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|
Parallel routines
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|
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PWSCF : 1.31s CPU 1.36s WALL
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|
|
|
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This run was terminated on: 15:58:51 1Mar2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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