mirror of https://gitlab.com/QEF/q-e.git
308 lines
11 KiB
Plaintext
308 lines
11 KiB
Plaintext
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Program PWSCF v.6.2 starts on 4Apr2018 at 13: 9:11
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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 4 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 4
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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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 49 49 18 477 477 102
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Max 50 50 19 481 481 104
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Sum 199 199 73 1917 1917 411
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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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convergence threshold = 1.0E-13
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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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/paulatto/espresso/pseudo/C.pz-vbc.UPF
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MD5 check sum: fba1ee73f85cf1e2c277927d28e132d1
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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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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 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= 8
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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 = 0.2500000
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k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
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k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
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k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
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k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
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k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
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Dense grid: 1917 G-vectors FFT dimensions: ( 18, 18, 18)
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Estimated max dynamical RAM per process > 0.40 MB
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Estimated total dynamical RAM > 1.59 MB
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Initial potential from superposition of free atoms
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starting charge 7.99994, renormalised to 8.00000
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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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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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total cpu time spent up to now is 0.1 secs
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total energy = -22.55006813 Ry
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Harris-Foulkes estimate = -22.67182857 Ry
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estimated scf accuracy < 0.22234976 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.78E-03, avg # of iterations = 1.9
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total cpu time spent up to now is 0.1 secs
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total energy = -22.56832257 Ry
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Harris-Foulkes estimate = -22.56950600 Ry
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estimated scf accuracy < 0.00321110 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.01E-05, avg # of iterations = 2.1
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total cpu time spent up to now is 0.1 secs
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total energy = -22.56910458 Ry
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Harris-Foulkes estimate = -22.56911989 Ry
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estimated scf accuracy < 0.00007816 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.77E-07, avg # of iterations = 2.2
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total cpu time spent up to now is 0.1 secs
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total energy = -22.56911888 Ry
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Harris-Foulkes estimate = -22.56912375 Ry
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estimated scf accuracy < 0.00000518 Ry
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iteration # 5 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.48E-08, avg # of iterations = 2.1
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total cpu time spent up to now is 0.1 secs
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total energy = -22.56912003 Ry
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Harris-Foulkes estimate = -22.56912004 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 6 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.94E-10, avg # of iterations = 2.9
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total cpu time spent up to now is 0.1 secs
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total energy = -22.56912005 Ry
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Harris-Foulkes estimate = -22.56912005 Ry
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estimated scf accuracy < 8.1E-10 Ry
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iteration # 7 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.01E-11, avg # of iterations = 2.6
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total cpu time spent up to now is 0.1 secs
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total energy = -22.56912005 Ry
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Harris-Foulkes estimate = -22.56912005 Ry
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estimated scf accuracy < 1.3E-11 Ry
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iteration # 8 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.66E-13, avg # of iterations = 2.2
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total cpu time spent up to now is 0.1 secs
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total energy = -22.56912005 Ry
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Harris-Foulkes estimate = -22.56912005 Ry
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estimated scf accuracy < 1.4E-12 Ry
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iteration # 9 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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total energy = -22.56912005 Ry
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Harris-Foulkes estimate = -22.56912005 Ry
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estimated scf accuracy < 1.2E-13 Ry
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iteration # 10 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-13, avg # of iterations = 1.0
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total cpu time spent up to now is 0.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 259 PWs) bands (ev):
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-6.4235 19.4319 19.4319 19.4319
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k =-0.2500 0.2500-0.2500 ( 247 PWs) bands (ev):
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-4.3640 11.1960 17.1242 17.1242
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k = 0.5000-0.5000 0.5000 ( 242 PWs) bands (ev):
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1.3554 2.0926 15.8360 15.8360
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k = 0.0000 0.5000 0.0000 ( 234 PWs) bands (ev):
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-3.6676 13.8902 13.8902 14.6044
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k = 0.7500-0.2500 0.7500 ( 242 PWs) bands (ev):
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1.0116 6.1173 10.9479 12.9424
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k = 0.5000 0.0000 0.5000 ( 248 PWs) bands (ev):
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-0.9841 8.9954 9.4815 15.4324
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k = 0.0000-1.0000 0.0000 ( 230 PWs) bands (ev):
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4.2703 4.2704 11.0667 11.0667
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k =-0.5000-1.0000 0.0000 ( 252 PWs) bands (ev):
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5.7308 5.7308 7.9623 7.9623
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highest occupied level (ev): 19.4319
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! total energy = -22.56912005 Ry
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Harris-Foulkes estimate = -22.56912005 Ry
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estimated scf accuracy < 5.4E-15 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 11.69320241 Ry
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hartree contribution = 1.58588477 Ry
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xc contribution = -7.58959449 Ry
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ewald contribution = -28.25861274 Ry
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convergence has been achieved in 10 iterations
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Writing output data file di.save
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init_run : 0.01s CPU 0.01s WALL ( 1 calls)
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electrons : 0.08s CPU 0.11s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.01s CPU 0.01s 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 : 0.07s CPU 0.09s WALL ( 10 calls)
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sum_band : 0.01s CPU 0.01s WALL ( 10 calls)
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v_of_rho : 0.00s CPU 0.00s WALL ( 11 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 10 calls)
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Called by c_bands:
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init_us_2 : 0.00s CPU 0.00s WALL ( 168 calls)
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cegterg : 0.07s CPU 0.09s WALL ( 80 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 0.06s CPU 0.07s WALL ( 249 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 161 calls)
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cdiaghg : 0.01s CPU 0.01s WALL ( 241 calls)
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Called by h_psi:
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h_psi:pot : 0.06s CPU 0.07s WALL ( 249 calls)
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h_psi:calbec : 0.00s CPU 0.00s WALL ( 249 calls)
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vloc_psi : 0.05s CPU 0.07s WALL ( 249 calls)
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add_vuspsi : 0.00s CPU 0.00s WALL ( 249 calls)
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General routines
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calbec : 0.00s CPU 0.00s WALL ( 249 calls)
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fft : 0.00s CPU 0.00s WALL ( 33 calls)
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ffts : 0.00s CPU 0.00s WALL ( 10 calls)
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fftw : 0.06s CPU 0.07s WALL ( 2142 calls)
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Parallel routines
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fft_scatt_xy : 0.01s CPU 0.01s WALL ( 2185 calls)
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fft_scatt_yz : 0.02s CPU 0.02s WALL ( 2185 calls)
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PWSCF : 0.14s CPU 0.18s WALL
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This run was terminated on: 13: 9:11 4Apr2018
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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