mirror of https://gitlab.com/QEF/q-e.git
556 lines
20 KiB
Plaintext
556 lines
20 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 13:44: 9
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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 4 processors
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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 1345 446 109 74114 14262 1779
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Max 1347 448 110 74115 14264 1784
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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 1.00000 H( 1.00)
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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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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 > 44.57Mb
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Estimated total allocated dynamical RAM > 178.30Mb
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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 1.6 secs
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per-process dynamical memory: 36.3 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): 2.663E-06 0.000E+00
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total cpu time spent up to now is 2.2 secs
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total energy = -22.27273907 Ry
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Harris-Foulkes estimate = -22.67830923 Ry
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estimated scf accuracy < 0.68625271 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 = 8.58E-03, avg # of iterations = 2.0
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negative rho (up, down): 4.356E-05 0.000E+00
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total cpu time spent up to now is 2.7 secs
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total energy = -22.41153112 Ry
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Harris-Foulkes estimate = -22.43147636 Ry
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estimated scf accuracy < 0.04771497 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 = 5.96E-04, avg # of iterations = 2.0
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negative rho (up, down): 1.916E-03 0.000E+00
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total cpu time spent up to now is 3.3 secs
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total energy = -22.41104291 Ry
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Harris-Foulkes estimate = -22.41711806 Ry
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estimated scf accuracy < 0.01279410 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 = 1.60E-04, avg # of iterations = 2.0
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negative rho (up, down): 3.892E-04 0.000E+00
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total cpu time spent up to now is 3.8 secs
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total energy = -22.41204583 Ry
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Harris-Foulkes estimate = -22.41432684 Ry
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estimated scf accuracy < 0.00508328 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 = 6.35E-05, avg # of iterations = 1.0
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negative rho (up, down): 2.118E-04 0.000E+00
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total cpu time spent up to now is 4.4 secs
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total energy = -22.41226266 Ry
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Harris-Foulkes estimate = -22.41238084 Ry
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estimated scf accuracy < 0.00048439 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 = 6.05E-06, avg # of iterations = 2.0
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negative rho (up, down): 9.850E-05 0.000E+00
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total cpu time spent up to now is 5.0 secs
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total energy = -22.41231789 Ry
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Harris-Foulkes estimate = -22.41234688 Ry
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estimated scf accuracy < 0.00008044 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): 5.182E-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 = -22.41233295 Ry
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Harris-Foulkes estimate = -22.41233394 Ry
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estimated scf accuracy < 0.00000847 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 = 1.06E-07, avg # of iterations = 1.0
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negative rho (up, down): 3.752E-05 0.000E+00
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total cpu time spent up to now is 6.1 secs
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total energy = -22.41233150 Ry
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Harris-Foulkes estimate = -22.41233328 Ry
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estimated scf accuracy < 0.00000560 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 = 7.00E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.544E-05 0.000E+00
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total cpu time spent up to now is 6.6 secs
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total energy = -22.41233093 Ry
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Harris-Foulkes estimate = -22.41233178 Ry
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estimated scf accuracy < 0.00000517 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 = 6.46E-08, avg # of iterations = 1.0
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negative rho (up, down): 3.504E-05 0.000E+00
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total cpu time spent up to now is 7.2 secs
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total energy = -22.41232975 Ry
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Harris-Foulkes estimate = -22.41233099 Ry
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estimated scf accuracy < 0.00000389 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 = 4.86E-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 7.7 secs
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total energy = -22.41233088 Ry
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Harris-Foulkes estimate = -22.41232999 Ry
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estimated scf accuracy < 0.00000102 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 = 1.27E-08, avg # of iterations = 2.0
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negative rho (up, down): 3.508E-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 = -22.41233088 Ry
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Harris-Foulkes estimate = -22.41233099 Ry
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estimated scf accuracy < 0.00000035 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 = 4.36E-09, avg # of iterations = 3.0
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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 8.9 secs
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total energy = -22.41233148 Ry
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Harris-Foulkes estimate = -22.41233098 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 = 1.92E-10, avg # of iterations = 4.0
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negative rho (up, down): 3.535E-05 0.000E+00
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total cpu time spent up to now is 9.6 secs
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total energy = -22.41233166 Ry
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Harris-Foulkes estimate = -22.41233182 Ry
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estimated scf accuracy < 0.00000178 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 = 1.92E-10, avg # of iterations = 3.0
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negative rho (up, down): 3.535E-05 0.000E+00
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total cpu time spent up to now is 10.2 secs
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total energy = -22.41233106 Ry
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Harris-Foulkes estimate = -22.41233167 Ry
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estimated scf accuracy < 0.00000130 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 = 1.92E-10, avg # of iterations = 3.0
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negative rho (up, down): 3.535E-05 0.000E+00
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total cpu time spent up to now is 10.8 secs
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total energy = -22.41233107 Ry
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Harris-Foulkes estimate = -22.41233111 Ry
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estimated scf accuracy < 0.00000038 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 = 1.92E-10, avg # of iterations = 2.0
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negative rho (up, down): 3.536E-05 0.000E+00
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total cpu time spent up to now is 11.4 secs
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total energy = -22.41233095 Ry
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Harris-Foulkes estimate = -22.41233107 Ry
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estimated scf accuracy < 0.00000027 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 = 1.92E-10, avg # of iterations = 3.0
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negative rho (up, down): 3.534E-05 0.000E+00
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total cpu time spent up to now is 12.0 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 < 0.00000001 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 = 1.86E-10, avg # of iterations = 1.0
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negative rho (up, down): 3.532E-05 0.000E+00
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total cpu time spent up to now is 12.5 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 < 0.00000001 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 = 1.51E-10, avg # of iterations = 3.0
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negative rho (up, down): 3.534E-05 0.000E+00
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total cpu time spent up to now is 13.1 secs
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total energy = -22.41232978 Ry
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Harris-Foulkes estimate = -22.41233104 Ry
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estimated scf accuracy < 0.00000016 Ry
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iteration # 21 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.51E-10, avg # of iterations = 4.0
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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 13.7 secs
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total energy = -22.41233094 Ry
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Harris-Foulkes estimate = -22.41232993 Ry
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estimated scf accuracy < 0.00000024 Ry
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iteration # 22 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 1.51E-10, avg # of iterations = 3.0
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negative rho (up, down): 3.528E-05 0.000E+00
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total cpu time spent up to now is 14.2 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 < 4.1E-10 Ry
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iteration # 23 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 5.10E-12, avg # of iterations = 2.0
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negative rho (up, down): 3.528E-05 0.000E+00
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total cpu time spent up to now is 14.8 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 < 5.4E-10 Ry
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iteration # 24 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 5.10E-12, avg # of iterations = 1.0
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negative rho (up, down): 3.528E-05 0.000E+00
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total cpu time spent up to now is 15.3 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 < 5.2E-10 Ry
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iteration # 25 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 5.10E-12, avg # of iterations = 1.0
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negative rho (up, down): 3.528E-05 0.000E+00
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total cpu time spent up to now is 15.9 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 < 6.5E-10 Ry
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iteration # 26 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 5.10E-12, avg # of iterations = 1.0
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negative rho (up, down): 3.528E-05 0.000E+00
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total cpu time spent up to now is 16.4 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 < 5.1E-10 Ry
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iteration # 27 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 5.10E-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 17.0 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 < 6.5E-10 Ry
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iteration # 28 ecut= 25.00 Ry beta=0.50
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Davidson diagonalization with overlap
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ethr = 5.10E-12, avg # of iterations = 2.0
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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 17.5 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 < 1.7E-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 = -34.74292621 Ry
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hartree contribution = 18.30926987 Ry
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xc contribution = -6.77521837 Ry
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ewald contribution = 6.82606319 Ry
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one-center paw contrib. = -6.02951947 Ry
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convergence has been achieved in 28 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 = 0.00003946 0.00003946 0.00003946
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atom 2 type 1 force = -0.00003946 -0.00003946 0.00003946
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atom 3 type 1 force = 0.00003946 -0.00003946 -0.00003946
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atom 4 type 1 force = -0.00003946 0.00003946 -0.00003946
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atom 5 type 2 force = 0.00000000 0.00000000 0.00000000
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Total force = 0.000137 Total SCF correction = 0.000000
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Writing output data file ch4.save
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init_run : 0.99s CPU 1.25s WALL ( 1 calls)
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electrons : 11.35s CPU 15.93s WALL ( 1 calls)
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forces : 0.44s CPU 0.58s WALL ( 1 calls)
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|
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Called by init_run:
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|
wfcinit : 0.05s CPU 0.06s WALL ( 1 calls)
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potinit : 0.21s CPU 0.24s WALL ( 1 calls)
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|
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Called by electrons:
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|
c_bands : 0.78s CPU 1.09s WALL ( 28 calls)
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|
sum_band : 5.17s CPU 7.04s WALL ( 28 calls)
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|
v_of_rho : 1.19s CPU 1.52s WALL ( 29 calls)
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|
newd : 2.80s CPU 4.02s WALL ( 29 calls)
|
|
PAW_pot : 0.12s CPU 0.38s WALL ( 29 calls)
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|
mix_rho : 0.88s CPU 1.19s WALL ( 28 calls)
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|
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|
Called by c_bands:
|
|
init_us_2 : 0.04s CPU 0.05s WALL ( 57 calls)
|
|
cegterg : 0.75s CPU 1.01s WALL ( 28 calls)
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Called by sum_band:
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|
sum_band:bec : 0.00s CPU 0.00s WALL ( 28 calls)
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|
addusdens : 3.65s CPU 4.92s WALL ( 28 calls)
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|
|
|
Called by *egterg:
|
|
h_psi : 0.67s CPU 0.89s WALL ( 85 calls)
|
|
s_psi : 0.04s CPU 0.03s WALL ( 85 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
cdiaghg : 0.00s CPU 0.02s WALL ( 84 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.67s CPU 0.89s WALL ( 85 calls)
|
|
h_psi:calbec : 0.05s CPU 0.07s WALL ( 85 calls)
|
|
vloc_psi : 0.60s CPU 0.78s WALL ( 85 calls)
|
|
add_vuspsi : 0.02s CPU 0.03s WALL ( 85 calls)
|
|
|
|
General routines
|
|
calbec : 0.07s CPU 0.11s WALL ( 117 calls)
|
|
fft : 3.04s CPU 4.42s WALL ( 261 calls)
|
|
ffts : 0.10s CPU 0.17s WALL ( 57 calls)
|
|
fftw : 0.50s CPU 0.70s WALL ( 788 calls)
|
|
interpolate : 0.82s CPU 1.15s WALL ( 57 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 1.56s CPU 2.91s WALL ( 1106 calls)
|
|
|
|
PWSCF : 13.19s CPU 18.24s WALL
|
|
|
|
|
|
This run was terminated on: 13:44:27 7Dec2016
|
|
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|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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