mirror of https://gitlab.com/QEF/q-e.git
460 lines
17 KiB
Plaintext
460 lines
17 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:56: 5
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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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 2692 894 218 148229 28525 3560
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Max 2693 895 219 148230 28526 3563
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Sum 5385 1789 437 296459 57051 7123
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bravais-lattice index = 1
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lattice parameter (alat) = 15.0000 a.u.
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unit-cell volume = 3375.0000 (a.u.)^3
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number of atoms/cell = 5
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number of atomic types = 2
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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 = 25.0000 Ry
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charge density cutoff = 300.0000 Ry
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convergence threshold = 1.0E-10
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mixing beta = 0.5000
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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)= 15.000000 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) = ( 0.000000 1.000000 0.000000 )
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a(3) = ( 0.000000 0.000000 1.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.000000 )
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b(3) = ( 0.000000 0.000000 1.000000 )
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PseudoPot. # 1 for H read from file:
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/home/pietro/espresso-svn/pseudo/H.pz-kjpaw.UPF
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MD5 check sum: cc591b1df2b23d1817e99afd75b23f5a
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Pseudo is Projector augmented-wave, Zval = 1.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: PSQ
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Using radial grid of 929 points, 2 beta functions with:
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l(1) = 0
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l(2) = 0
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for C read from file:
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/home/pietro/espresso-svn/pseudo/C.pz-kjpaw.UPF
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MD5 check sum: 414e6e825ae75add557e798061b49a04
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso (espresso distribution)
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Shape of augmentation charge: BESSEL
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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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H 1.00 1.00794 H( 1.00)
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C 4.00 12.01070 C( 1.00)
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24 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 H tau( 1) = ( 0.0807289 0.0807289 0.0807289 )
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2 H tau( 2) = ( -0.0807289 -0.0807289 0.0807289 )
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3 H tau( 3) = ( 0.0807289 -0.0807289 -0.0807289 )
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4 H tau( 4) = ( -0.0807289 0.0807289 -0.0807289 )
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5 C tau( 5) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 1
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
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Dense grid: 296459 G-vectors FFT dimensions: ( 90, 90, 90)
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Smooth grid: 57051 G-vectors FFT dimensions: ( 48, 48, 48)
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Estimated max dynamical RAM per process > 88.58MB
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Estimated total allocated dynamical RAM > 177.17MB
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Initial potential from superposition of free atoms
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starting charge 7.99992, renormalised to 8.00000
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negative rho (up, down): 4.417E-05 0.000E+00
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Starting wfc are 20 randomized atomic wfcs
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Checking if some PAW data can be deallocated...
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total cpu time spent up to now is 1.3 secs
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per-process dynamical memory: 81.2 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta=0.50
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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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negative rho (up, down): 2.615E-06 0.000E+00
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total cpu time spent up to now is 1.8 secs
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total energy = -22.27324768 Ry
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Harris-Foulkes estimate = -22.67821405 Ry
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estimated scf accuracy < 0.68528983 Ry
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iteration # 2 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 8.57E-03, avg # of iterations = 2.0
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negative rho (up, down): 4.267E-05 0.000E+00
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total cpu time spent up to now is 2.3 secs
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total energy = -22.41157585 Ry
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Harris-Foulkes estimate = -22.43141617 Ry
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estimated scf accuracy < 0.04751612 Ry
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iteration # 3 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 5.94E-04, avg # of iterations = 2.0
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negative rho (up, down): 1.907E-03 0.000E+00
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total cpu time spent up to now is 2.7 secs
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total energy = -22.41104284 Ry
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Harris-Foulkes estimate = -22.41710672 Ry
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estimated scf accuracy < 0.01275955 Ry
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iteration # 4 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.59E-04, avg # of iterations = 2.0
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negative rho (up, down): 3.885E-04 0.000E+00
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total cpu time spent up to now is 3.2 secs
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total energy = -22.41205001 Ry
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Harris-Foulkes estimate = -22.41430697 Ry
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estimated scf accuracy < 0.00503128 Ry
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iteration # 5 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 6.29E-05, avg # of iterations = 1.0
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negative rho (up, down): 2.113E-04 0.000E+00
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total cpu time spent up to now is 3.7 secs
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total energy = -22.41226381 Ry
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Harris-Foulkes estimate = -22.41238111 Ry
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estimated scf accuracy < 0.00048230 Ry
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iteration # 6 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 6.03E-06, avg # of iterations = 2.0
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negative rho (up, down): 9.838E-05 0.000E+00
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total cpu time spent up to now is 4.1 secs
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total energy = -22.41231790 Ry
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Harris-Foulkes estimate = -22.41234704 Ry
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estimated scf accuracy < 0.00008078 Ry
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iteration # 7 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.01E-06, avg # of iterations = 2.0
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negative rho (up, down): 5.187E-05 0.000E+00
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total cpu time spent up to now is 4.6 secs
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total energy = -22.41233292 Ry
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Harris-Foulkes estimate = -22.41233392 Ry
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estimated scf accuracy < 0.00000843 Ry
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iteration # 8 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.05E-07, avg # of iterations = 1.0
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negative rho (up, down): 3.748E-05 0.000E+00
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total cpu time spent up to now is 5.1 secs
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total energy = -22.41233146 Ry
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Harris-Foulkes estimate = -22.41233324 Ry
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estimated scf accuracy < 0.00000548 Ry
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iteration # 9 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 6.85E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.545E-05 0.000E+00
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total cpu time spent up to now is 5.5 secs
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total energy = -22.41233095 Ry
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Harris-Foulkes estimate = -22.41233177 Ry
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estimated scf accuracy < 0.00000512 Ry
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iteration # 10 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 6.40E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.505E-05 0.000E+00
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total cpu time spent up to now is 6.0 secs
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total energy = -22.41232970 Ry
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Harris-Foulkes estimate = -22.41233102 Ry
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estimated scf accuracy < 0.00000391 Ry
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iteration # 11 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 4.88E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.511E-05 0.000E+00
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total cpu time spent up to now is 6.4 secs
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total energy = -22.41233087 Ry
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Harris-Foulkes estimate = -22.41232996 Ry
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estimated scf accuracy < 0.00000090 Ry
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iteration # 12 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.12E-08, avg # of iterations = 2.0
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negative rho (up, down): 3.513E-05 0.000E+00
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total cpu time spent up to now is 6.9 secs
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total energy = -22.41233097 Ry
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Harris-Foulkes estimate = -22.41233102 Ry
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estimated scf accuracy < 0.00000012 Ry
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iteration # 13 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.54E-09, avg # of iterations = 2.0
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negative rho (up, down): 3.526E-05 0.000E+00
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total cpu time spent up to now is 7.4 secs
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total energy = -22.41233101 Ry
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Harris-Foulkes estimate = -22.41233099 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 14 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 2.49E-10, avg # of iterations = 3.0
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negative rho (up, down): 3.524E-05 0.000E+00
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total cpu time spent up to now is 7.8 secs
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total energy = -22.41233103 Ry
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Harris-Foulkes estimate = -22.41233107 Ry
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estimated scf accuracy < 0.00000026 Ry
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iteration # 15 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 2.49E-10, avg # of iterations = 1.0
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negative rho (up, down): 3.553E-05 0.000E+00
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total cpu time spent up to now is 8.3 secs
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total energy = -22.41233001 Ry
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Harris-Foulkes estimate = -22.41233103 Ry
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estimated scf accuracy < 0.00000015 Ry
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iteration # 16 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 2.49E-10, avg # of iterations = 4.0
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negative rho (up, down): 3.525E-05 0.000E+00
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total cpu time spent up to now is 8.8 secs
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total energy = -22.41233061 Ry
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Harris-Foulkes estimate = -22.41233064 Ry
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estimated scf accuracy < 0.00000251 Ry
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iteration # 17 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 2.49E-10, avg # of iterations = 4.0
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negative rho (up, down): 3.525E-05 0.000E+00
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total cpu time spent up to now is 9.3 secs
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total energy = -22.41233099 Ry
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Harris-Foulkes estimate = -22.41233099 Ry
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estimated scf accuracy < 2.9E-09 Ry
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iteration # 18 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 3.68E-11, avg # of iterations = 2.0
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negative rho (up, down): 3.525E-05 0.000E+00
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total cpu time spent up to now is 9.8 secs
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total energy = -22.41233099 Ry
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Harris-Foulkes estimate = -22.41233099 Ry
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estimated scf accuracy < 4.0E-10 Ry
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iteration # 19 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 5.04E-12, avg # of iterations = 1.0
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negative rho (up, down): 3.526E-05 0.000E+00
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total cpu time spent up to now is 10.3 secs
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total energy = -22.41233099 Ry
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Harris-Foulkes estimate = -22.41233099 Ry
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estimated scf accuracy < 1.8E-10 Ry
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iteration # 20 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 2.28E-12, avg # of iterations = 1.0
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negative rho (up, down): 3.527E-05 0.000E+00
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total cpu time spent up to now is 10.7 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 7123 PWs) bands (ev):
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-16.5442 -9.0385 -9.0385 -9.0385
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highest occupied level (ev): -9.0385
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! total energy = -22.41233099 Ry
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Harris-Foulkes estimate = -22.41233099 Ry
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estimated scf accuracy < 1.1E-11 Ry
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total all-electron energy = -80.191829 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = -34.74293308 Ry
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hartree contribution = 18.30927754 Ry
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xc contribution = -6.77521905 Ry
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ewald contribution = 6.82606319 Ry
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one-center paw contrib. = -6.02951959 Ry
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convergence has been achieved in 20 iterations
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negative rho (up, down): 3.527E-05 0.000E+00
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Forces acting on atoms (cartesian axes, Ry/au):
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atom 1 type 1 force = 0.00003900 0.00003900 0.00003900
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atom 2 type 1 force = -0.00003900 -0.00003900 0.00003900
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atom 3 type 1 force = 0.00003900 -0.00003900 -0.00003900
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atom 4 type 1 force = -0.00003900 0.00003900 -0.00003900
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atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000135 Total SCF correction = 0.000002
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Writing output data file ch4.save
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init_run : 1.10s CPU 1.13s WALL ( 1 calls)
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electrons : 8.92s CPU 9.40s WALL ( 1 calls)
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forces : 0.48s CPU 0.49s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.06s CPU 0.06s WALL ( 1 calls)
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potinit : 0.19s CPU 0.19s WALL ( 1 calls)
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Called by electrons:
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c_bands : 0.53s CPU 0.52s WALL ( 20 calls)
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sum_band : 4.03s CPU 4.24s WALL ( 20 calls)
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v_of_rho : 1.03s CPU 1.04s WALL ( 21 calls)
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newd : 2.28s CPU 2.57s WALL ( 21 calls)
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PAW_pot : 0.18s CPU 0.18s WALL ( 21 calls)
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mix_rho : 0.64s CPU 0.65s WALL ( 20 calls)
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Called by c_bands:
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init_us_2 : 0.04s CPU 0.04s WALL ( 41 calls)
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cegterg : 0.49s CPU 0.49s WALL ( 20 calls)
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Called by sum_band:
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sum_band:bec : 0.00s CPU 0.00s WALL ( 20 calls)
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addusdens : 2.90s CPU 3.09s WALL ( 20 calls)
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Called by *egterg:
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h_psi : 0.46s CPU 0.45s WALL ( 58 calls)
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s_psi : 0.02s CPU 0.02s WALL ( 58 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 37 calls)
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cdiaghg : 0.00s CPU 0.00s WALL ( 57 calls)
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Called by h_psi:
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h_psi:pot : 0.46s CPU 0.45s WALL ( 58 calls)
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h_psi:calbec : 0.02s CPU 0.03s WALL ( 58 calls)
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vloc_psi : 0.40s CPU 0.40s WALL ( 58 calls)
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add_vuspsi : 0.03s CPU 0.02s WALL ( 58 calls)
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General routines
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calbec : 0.03s CPU 0.04s WALL ( 82 calls)
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fft : 2.18s CPU 2.20s WALL ( 189 calls)
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ffts : 0.04s CPU 0.04s WALL ( 41 calls)
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fftw : 0.28s CPU 0.32s WALL ( 562 calls)
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interpolate : 0.61s CPU 0.60s WALL ( 41 calls)
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davcio : 0.00s CPU 0.00s WALL ( 1 calls)
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Parallel routines
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fft_scatter : 0.87s CPU 0.86s WALL ( 792 calls)
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PWSCF : 10.71s CPU 11.25s WALL
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This run was terminated on: 14:56:16 7Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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