mirror of https://gitlab.com/QEF/q-e.git
544 lines
21 KiB
Plaintext
544 lines
21 KiB
Plaintext
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Program PWSCF v.6.2.2 starts on 18Apr2018 at 11: 2:36
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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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Warning: card &IONS ignored
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Warning: card / ignored
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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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-------------------------------------
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Parameters for Dispersion Correction:
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-------------------------------------
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atom VdW radius C_6
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C 2.744 60.710
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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 118 53 21 7550 2367 557
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Max 119 63 22 7563 2373 568
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Sum 475 223 85 30233 9479 2247
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bravais-lattice index = 0
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lattice parameter (alat) = 4.6600 a.u.
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unit-cell volume = 315.4938 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 1
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number of electrons = 16.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 37.0000 Ry
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charge density cutoff = 318.0000 Ry
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convergence threshold = 1.0E-08
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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 = PBE ( 1 4 3 4 0 0)
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celldm(1)= 4.660000 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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 3.600000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.277778 )
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PseudoPot. # 1 for C read from file:
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/scratch/marsamos/qe-github/q-e/pseudo/C.pbe-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 32a40dd28a7feb3c1ff02c279a1cb072
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Pseudo is Ultrasoft + core correction, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1073 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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C 4.00 12.01100 C ( 1.00)
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8 Sym. Ops., with inversion, found ( 4 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) = ( -0.5000000 0.8660254 2.7000000 )
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2 C tau( 2) = ( 0.5000050 0.2886722 2.7000000 )
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3 C tau( 3) = ( -0.5000000 0.8660254 0.9000000 )
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4 C tau( 4) = ( -0.0000050 0.5773532 0.9000000 )
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number of k points= 18
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.1666667 0.2886751 0.0462963), wk = 0.0987654
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k( 2) = ( 0.1666667 0.2886751 -0.1388889), wk = 0.0493827
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k( 3) = ( 0.1666667 -0.4811252 0.0462963), wk = 0.1975309
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k( 4) = ( 0.1666667 -0.4811252 -0.1388889), wk = 0.0987654
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k( 5) = ( 0.1666667 -0.0962250 0.0462963), wk = 0.0987654
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k( 6) = ( 0.1666667 -0.0962250 -0.1388889), wk = 0.0493827
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k( 7) = ( -0.5000000 -0.8660254 0.0462963), wk = 0.0493827
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k( 8) = ( -0.5000000 -0.8660254 -0.1388889), wk = 0.0246914
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k( 9) = ( -0.1666667 0.2886751 -0.0462963), wk = 0.1975309
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k( 10) = ( -0.1666667 0.2886751 0.1388889), wk = 0.0987654
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k( 11) = ( -0.1666667 -0.4811252 -0.0462963), wk = 0.1975309
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k( 12) = ( -0.3333333 0.3849002 -0.0462963), wk = 0.1975309
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k( 13) = ( -0.1666667 -0.4811252 0.1388889), wk = 0.0987654
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k( 14) = ( -0.3333333 0.3849002 0.1388889), wk = 0.0987654
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k( 15) = ( -0.1666667 -0.0962250 -0.0462963), wk = 0.1975309
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k( 16) = ( -0.1666667 -0.0962250 0.1388889), wk = 0.0987654
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k( 17) = ( 0.5000000 -0.8660254 -0.0462963), wk = 0.0987654
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k( 18) = ( 0.5000000 -0.8660254 0.1388889), wk = 0.0493827
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Dense grid: 30233 G-vectors FFT dimensions: ( 27, 27, 96)
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Smooth grid: 9479 G-vectors FFT dimensions: ( 20, 20, 72)
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Estimated max dynamical RAM per process > 10.87 MB
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Estimated total dynamical RAM > 43.48 MB
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Check: negative/imaginary core charge= -0.000002 0.000000
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Initial potential from superposition of free atoms
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starting charge 15.99983, renormalised to 16.00000
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Starting wfc are 16 randomized atomic wfcs
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total cpu time spent up to now is 0.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 3.2
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total cpu time spent up to now is 0.5 secs
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total energy = -47.78610984 Ry
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Harris-Foulkes estimate = -47.99672853 Ry
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estimated scf accuracy < 0.35280929 Ry
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iteration # 2 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.21E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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total energy = -47.82032291 Ry
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Harris-Foulkes estimate = -47.82867551 Ry
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estimated scf accuracy < 0.01692276 Ry
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iteration # 3 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.06E-04, avg # of iterations = 3.7
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total cpu time spent up to now is 0.8 secs
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total energy = -47.85578634 Ry
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Harris-Foulkes estimate = -47.86623282 Ry
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estimated scf accuracy < 0.01928282 Ry
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iteration # 4 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.06E-04, avg # of iterations = 1.3
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total cpu time spent up to now is 0.9 secs
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total energy = -47.85511119 Ry
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Harris-Foulkes estimate = -47.85670413 Ry
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estimated scf accuracy < 0.00269267 Ry
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iteration # 5 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.68E-05, avg # of iterations = 3.0
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total cpu time spent up to now is 1.1 secs
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total energy = -47.85799069 Ry
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Harris-Foulkes estimate = -47.85844854 Ry
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estimated scf accuracy < 0.00135538 Ry
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iteration # 6 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.47E-06, avg # of iterations = 1.0
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total cpu time spent up to now is 1.2 secs
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total energy = -47.85761909 Ry
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Harris-Foulkes estimate = -47.85801893 Ry
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estimated scf accuracy < 0.00057383 Ry
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iteration # 7 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.59E-06, avg # of iterations = 3.0
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total cpu time spent up to now is 1.4 secs
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total energy = -47.85785307 Ry
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Harris-Foulkes estimate = -47.85795327 Ry
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estimated scf accuracy < 0.00019803 Ry
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iteration # 8 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.24E-06, avg # of iterations = 1.3
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total cpu time spent up to now is 1.5 secs
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total energy = -47.85783940 Ry
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Harris-Foulkes estimate = -47.85786287 Ry
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estimated scf accuracy < 0.00003399 Ry
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iteration # 9 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.12E-07, avg # of iterations = 3.4
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total cpu time spent up to now is 1.7 secs
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total energy = -47.85786719 Ry
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Harris-Foulkes estimate = -47.85787625 Ry
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estimated scf accuracy < 0.00001770 Ry
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iteration # 10 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.11E-07, avg # of iterations = 2.0
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total cpu time spent up to now is 1.8 secs
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total energy = -47.85786850 Ry
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Harris-Foulkes estimate = -47.85786861 Ry
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estimated scf accuracy < 0.00000239 Ry
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iteration # 11 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.50E-08, avg # of iterations = 4.4
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total cpu time spent up to now is 1.9 secs
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total energy = -47.85786943 Ry
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Harris-Foulkes estimate = -47.85786975 Ry
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estimated scf accuracy < 0.00000108 Ry
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iteration # 12 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.75E-09, avg # of iterations = 2.3
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total cpu time spent up to now is 2.1 secs
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total energy = -47.85786939 Ry
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Harris-Foulkes estimate = -47.85786952 Ry
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estimated scf accuracy < 0.00000043 Ry
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iteration # 13 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.71E-09, avg # of iterations = 2.1
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total cpu time spent up to now is 2.2 secs
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total energy = -47.85786927 Ry
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Harris-Foulkes estimate = -47.85786942 Ry
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estimated scf accuracy < 0.00000020 Ry
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iteration # 14 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.24E-09, avg # of iterations = 3.2
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total cpu time spent up to now is 2.3 secs
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total energy = -47.85786940 Ry
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Harris-Foulkes estimate = -47.85786944 Ry
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estimated scf accuracy < 0.00000013 Ry
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iteration # 15 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.15E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 2.5 secs
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total energy = -47.85787136 Ry
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Harris-Foulkes estimate = -47.85786952 Ry
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estimated scf accuracy < 0.00000035 Ry
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iteration # 16 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.15E-10, avg # of iterations = 3.7
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total cpu time spent up to now is 2.7 secs
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total energy = -47.85787119 Ry
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Harris-Foulkes estimate = -47.85787190 Ry
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estimated scf accuracy < 0.00000560 Ry
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iteration # 17 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.15E-10, avg # of iterations = 2.1
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total cpu time spent up to now is 2.8 secs
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total energy = -47.85787047 Ry
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Harris-Foulkes estimate = -47.85787120 Ry
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estimated scf accuracy < 0.00000438 Ry
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iteration # 18 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.15E-10, avg # of iterations = 3.2
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total cpu time spent up to now is 3.0 secs
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total energy = -47.85786989 Ry
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Harris-Foulkes estimate = -47.85787053 Ry
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estimated scf accuracy < 0.00000260 Ry
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iteration # 19 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.15E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 3.1 secs
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total energy = -47.85786912 Ry
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Harris-Foulkes estimate = -47.85786992 Ry
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estimated scf accuracy < 0.00000127 Ry
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iteration # 20 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.15E-10, avg # of iterations = 3.0
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total cpu time spent up to now is 3.3 secs
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total energy = -47.85786940 Ry
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Harris-Foulkes estimate = -47.85786940 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 21 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.73E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 3.4 secs
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total energy = -47.85786939 Ry
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Harris-Foulkes estimate = -47.85786940 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 22 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.33E-10, avg # of iterations = 1.1
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total cpu time spent up to now is 3.5 secs
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total energy = -47.85786938 Ry
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Harris-Foulkes estimate = -47.85786939 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 23 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.71E-11, avg # of iterations = 3.2
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total cpu time spent up to now is 3.7 secs
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total energy = -47.85786940 Ry
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Harris-Foulkes estimate = -47.85786939 Ry
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estimated scf accuracy < 0.00000001 Ry
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iteration # 24 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.05E-11, avg # of iterations = 1.0
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total cpu time spent up to now is 3.8 secs
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total energy = -47.85786940 Ry
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Harris-Foulkes estimate = -47.85786940 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 25 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.05E-11, avg # of iterations = 1.0
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total cpu time spent up to now is 3.9 secs
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total energy = -47.85786939 Ry
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Harris-Foulkes estimate = -47.85786940 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 26 ecut= 37.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.05E-11, avg # of iterations = 1.0
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total cpu time spent up to now is 4.0 secs
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End of self-consistent calculation
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k = 0.1667 0.2887 0.0463 ( 1209 PWs) bands (ev):
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-13.3166 -13.2993 -3.5262 -3.5236 -2.1820 -2.1800 -1.2006 -0.9240
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k = 0.1667 0.2887-0.1389 ( 1210 PWs) bands (ev):
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-13.3079 -13.3079 -3.5250 -3.5250 -2.1811 -2.1811 -1.0659 -1.0659
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k = 0.1667-0.4811 0.0463 ( 1186 PWs) bands (ev):
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-10.8351 -10.8220 -7.1587 -7.1507 -3.8116 -3.8074 1.5137 1.7096
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k = 0.1667-0.4811-0.1389 ( 1186 PWs) bands (ev):
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-10.8286 -10.8286 -7.1547 -7.1547 -3.8094 -3.8094 1.6100 1.6100
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k = 0.1667-0.0962 0.0463 ( 1214 PWs) bands (ev):
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-14.6072 -14.5878 -2.7233 -2.4195 -1.0966 -1.0938 0.0579 0.0590
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k = 0.1667-0.0962-0.1389 ( 1218 PWs) bands (ev):
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-14.5975 -14.5975 -2.5758 -2.5758 -1.0951 -1.0951 0.0583 0.0583
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k =-0.5000-0.8660 0.0463 ( 1188 PWs) bands (ev):
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-10.0203 -10.0138 -8.9876 -8.9823 -2.1874 -2.1851 1.8575 1.9488
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k =-0.5000-0.8660-0.1389 ( 1160 PWs) bands (ev):
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-10.0168 -10.0168 -8.9849 -8.9849 -2.1860 -2.1860 1.9044 1.9044
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k =-0.1667 0.2887-0.0463 ( 1209 PWs) bands (ev):
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-13.3166 -13.2993 -3.5264 -3.5238 -2.1818 -2.1798 -1.2006 -0.9239
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k =-0.1667 0.2887 0.1389 ( 1210 PWs) bands (ev):
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-13.3079 -13.3079 -3.5252 -3.5252 -2.1809 -2.1809 -1.0659 -1.0659
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k =-0.1667-0.4811-0.0463 ( 1186 PWs) bands (ev):
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-10.8351 -10.8220 -7.1587 -7.1507 -3.8116 -3.8074 1.5137 1.7096
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k =-0.3333 0.3849-0.0463 ( 1186 PWs) bands (ev):
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-10.8351 -10.8220 -7.1589 -7.1508 -3.8115 -3.8073 1.5138 1.7097
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k =-0.1667-0.4811 0.1389 ( 1186 PWs) bands (ev):
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-10.8286 -10.8286 -7.1546 -7.1546 -3.8095 -3.8095 1.6100 1.6100
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k =-0.3333 0.3849 0.1389 ( 1186 PWs) bands (ev):
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|
-10.8286 -10.8286 -7.1548 -7.1548 -3.8093 -3.8093 1.6100 1.6100
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k =-0.1667-0.0962-0.0463 ( 1214 PWs) bands (ev):
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|
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|
-14.6072 -14.5878 -2.7233 -2.4195 -1.0964 -1.0935 0.0577 0.0587
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k =-0.1667-0.0962 0.1389 ( 1218 PWs) bands (ev):
|
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|
-14.5975 -14.5975 -2.5758 -2.5758 -1.0949 -1.0949 0.0580 0.0580
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k = 0.5000-0.8660-0.0463 ( 1188 PWs) bands (ev):
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|
-10.0203 -10.0139 -8.9874 -8.9821 -2.1876 -2.1853 1.8573 1.9486
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|
k = 0.5000-0.8660 0.1389 ( 1160 PWs) bands (ev):
|
|
|
|
-10.0169 -10.0169 -8.9847 -8.9847 -2.1861 -2.1861 1.9042 1.9042
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|
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|
highest occupied level (ev): 1.9488
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|
|
|
! total energy = -47.85786939 Ry
|
|
Harris-Foulkes estimate = -47.85786939 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -36.81347679 Ry
|
|
hartree contribution = 24.83612031 Ry
|
|
xc contribution = -16.59573259 Ry
|
|
ewald contribution = -19.26221834 Ry
|
|
Dispersion Correction = -0.02256198 Ry
|
|
|
|
convergence has been achieved in 26 iterations
|
|
|
|
Writing output data file graphite.save
|
|
|
|
init_run : 0.14s CPU 0.15s WALL ( 1 calls)
|
|
electrons : 3.61s CPU 3.69s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
potinit : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
hinit0 : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.53s CPU 2.59s WALL ( 26 calls)
|
|
sum_band : 0.53s CPU 0.54s WALL ( 26 calls)
|
|
v_of_rho : 0.21s CPU 0.21s WALL ( 27 calls)
|
|
newd : 0.24s CPU 0.24s WALL ( 27 calls)
|
|
mix_rho : 0.03s CPU 0.04s WALL ( 26 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.04s WALL ( 954 calls)
|
|
cegterg : 2.40s CPU 2.46s WALL ( 468 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 468 calls)
|
|
addusdens : 0.16s CPU 0.16s WALL ( 26 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.82s CPU 1.87s WALL ( 1607 calls)
|
|
s_psi : 0.11s CPU 0.13s WALL ( 1607 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 1121 calls)
|
|
cdiaghg : 0.15s CPU 0.16s WALL ( 1589 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 1.81s CPU 1.86s WALL ( 1607 calls)
|
|
h_psi:calbec : 0.17s CPU 0.16s WALL ( 1607 calls)
|
|
vloc_psi : 1.52s CPU 1.56s WALL ( 1607 calls)
|
|
add_vuspsi : 0.12s CPU 0.13s WALL ( 1607 calls)
|
|
|
|
General routines
|
|
calbec : 0.21s CPU 0.21s WALL ( 2075 calls)
|
|
fft : 0.10s CPU 0.12s WALL ( 350 calls)
|
|
ffts : 0.00s CPU 0.01s WALL ( 53 calls)
|
|
fftw : 1.56s CPU 1.62s WALL ( 26570 calls)
|
|
interpolate : 0.01s CPU 0.01s WALL ( 27 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.15s CPU 0.16s WALL ( 26973 calls)
|
|
fft_scatt_yz : 0.35s CPU 0.37s WALL ( 26973 calls)
|
|
|
|
PWSCF : 3.92s CPU 4.01s WALL
|
|
|
|
|
|
This run was terminated on: 11: 2:40 18Apr2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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