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.6.3 starts on 7Sep2018 at 16: 9:19
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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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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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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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = B3LYP ( 7 12 9 7 0 0)
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EXX-fraction = 0.20
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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gamma-point specific algorithms are used
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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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EXX: grid of k+q points same as grid of k-points
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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 396 396 98 16878 16878 2106
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Max 400 400 100 16882 16882 2112
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Sum 3181 3181 793 135043 135043 16879
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bravais-lattice index = 1
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lattice parameter (alat) = 20.0000 a.u.
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unit-cell volume = 8000.0000 (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= 20
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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cutoff for Fock operator = 25.0000 Ry
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convergence threshold = 1.0E-10
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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 = B3LYP ( 7 12 9 7 0 0)
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EXX-fraction = 0.20
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celldm(1)= 20.000000 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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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/H.blyp-vbc.UPF
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MD5 check sum: 9f69c4be9c953ebedf8d3f0f2c1bb6b2
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Pseudo is Norm-conserving, Zval = 1.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 243 points, 0 beta functions with:
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PseudoPot. # 2 for C read from file:
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/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/C.blyp-mt.UPF
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MD5 check sum: 5aa8d16ceb87b813020aee8770634e15
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 279 points, 1 beta functions with:
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l(1) = 0
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atomic species valence mass pseudopotential
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H 1.00 1.00800 H ( 1.00)
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C 4.00 12.01100 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 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 H tau( 2) = ( 0.0607371 0.0607371 0.0607371 )
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3 H tau( 3) = ( -0.0607371 -0.0607371 0.0607371 )
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4 H tau( 4) = ( 0.0607371 -0.0607371 -0.0607371 )
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5 H tau( 5) = ( -0.0607371 0.0607371 -0.0607371 )
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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: 67522 G-vectors FFT dimensions: ( 64, 64, 64)
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Estimated max dynamical RAM per process > 11.25 MB
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Estimated total dynamical RAM > 90.01 MB
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Initial potential from superposition of free atoms
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starting charge 7.99991, renormalised to 8.00000
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negative rho (up, down): 2.900E-02 0.000E+00
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Starting wfcs are 8 randomized atomic wfcs + 12 random wfcs
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total cpu time spent up to now is 0.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 9.0
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negative rho (up, down): 8.438E-03 0.000E+00
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total cpu time spent up to now is 0.2 secs
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total energy = -15.73424183 Ry
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Harris-Foulkes estimate = -16.03209624 Ry
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estimated scf accuracy < 0.48475811 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 6.06E-03, avg # of iterations = 2.0
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negative rho (up, down): 4.313E-03 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -15.84156446 Ry
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Harris-Foulkes estimate = -15.92879775 Ry
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estimated scf accuracy < 0.17374058 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.17E-03, avg # of iterations = 2.0
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negative rho (up, down): 8.443E-05 0.000E+00
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total cpu time spent up to now is 0.3 secs
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total energy = -15.87870972 Ry
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Harris-Foulkes estimate = -15.87841966 Ry
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estimated scf accuracy < 0.00391377 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 4.89E-05, avg # of iterations = 8.0
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negative rho (up, down): 1.438E-04 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -15.87965148 Ry
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Harris-Foulkes estimate = -15.87971069 Ry
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estimated scf accuracy < 0.00014222 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.78E-06, avg # of iterations = 3.0
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negative rho (up, down): 7.394E-07 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -15.87966833 Ry
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Harris-Foulkes estimate = -15.87967230 Ry
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estimated scf accuracy < 0.00001285 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.61E-07, avg # of iterations = 1.0
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negative rho (up, down): 1.515E-08 0.000E+00
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total cpu time spent up to now is 0.5 secs
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total energy = -15.87967024 Ry
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Harris-Foulkes estimate = -15.87966984 Ry
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estimated scf accuracy < 0.00000011 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.34E-09, avg # of iterations = 2.0
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total cpu time spent up to now is 0.5 secs
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total energy = -15.87967025 Ry
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Harris-Foulkes estimate = -15.87967027 Ry
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estimated scf accuracy < 0.00000004 Ry
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iteration # 8 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.20E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 0.5 secs
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total energy = -15.87967025 Ry
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Harris-Foulkes estimate = -15.87967025 Ry
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estimated scf accuracy < 4.2E-09 Ry
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iteration # 9 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.23E-11, 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 = -15.87967029 Ry
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Harris-Foulkes estimate = -15.87967025 Ry
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estimated scf accuracy < 7.5E-10 Ry
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iteration # 10 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.43E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 0.6 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
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-17.0714 -9.1411 -9.1411 -9.1411 -0.5090 0.7630 1.0262 1.0262
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1.0262 1.1917 1.1917 1.9084 1.9084 1.9084 2.2904 2.2904
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2.2904 2.3982 2.4927 2.6035
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highest occupied, lowest unoccupied level (ev): -9.1411 -0.5090
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! total energy = -15.87967032 Ry
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Harris-Foulkes estimate = -15.87967029 Ry
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estimated scf accuracy < 3.1E-11 Ry
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convergence has been achieved in 10 iterations
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Using ACE for calculation of exact exchange
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EXX grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 0.7 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.43E-12, avg # of iterations = 7.0
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total cpu time spent up to now is 0.7 secs
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total energy = -15.86327202 Ry
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Harris-Foulkes estimate = -15.86330538 Ry
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estimated scf accuracy < 0.00007332 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 9.16E-07, avg # of iterations = 1.0
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total cpu time spent up to now is 0.8 secs
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total energy = -15.86327206 Ry
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Harris-Foulkes estimate = -15.86327678 Ry
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estimated scf accuracy < 0.00000617 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.71E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.8 secs
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total energy = -15.86327171 Ry
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Harris-Foulkes estimate = -15.86327349 Ry
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estimated scf accuracy < 0.00000109 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.37E-08, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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total energy = -15.86327119 Ry
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Harris-Foulkes estimate = -15.86327190 Ry
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estimated scf accuracy < 8.3E-09 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.04E-10, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
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-18.9609 -10.3089 -10.3089 -10.3089 -0.2830 0.9621 1.1709 1.1709
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1.1709 1.2530 1.2531 2.1791 2.1791 2.1791 2.4427 2.4427
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2.4427 2.5394 2.5647 2.6436
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highest occupied, lowest unoccupied level (ev): -10.3089 -0.2830
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! total energy = -15.86327091 Ry
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Harris-Foulkes estimate = -15.86327119 Ry
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estimated scf accuracy < 9.0E-11 Ry
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convergence has been achieved in 5 iterations
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Using ACE for calculation of exact exchange
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total energy = -15.86331094 Ry
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Harris-Foulkes estimate = -15.86331122 Ry
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est. exchange err (dexx) = 0.00004003 Ry
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- averaged Fock potential = 2.31559180 Ry
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+ Fock energy (ACE) = -1.15842279 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 0.9 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.04E-10, avg # of iterations = 4.0
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total cpu time spent up to now is 1.0 secs
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total energy = -15.86331354 Ry
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Harris-Foulkes estimate = -15.86331399 Ry
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estimated scf accuracy < 0.00000047 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.85E-09, avg # of iterations = 1.0
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total cpu time spent up to now is 1.0 secs
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total energy = -15.86331332 Ry
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Harris-Foulkes estimate = -15.86331357 Ry
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estimated scf accuracy < 0.00000002 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.93E-10, avg # of iterations = 1.0
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total cpu time spent up to now is 1.0 secs
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total energy = -15.86331332 Ry
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Harris-Foulkes estimate = -15.86331332 Ry
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estimated scf accuracy < 1.2E-09 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.45E-11, avg # of iterations = 2.0
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total cpu time spent up to now is 1.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
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-18.9592 -10.3085 -10.3085 -10.3085 -0.2814 0.9634 1.1718 1.1718
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1.1718 1.2535 1.2535 2.1809 2.1809 2.1809 2.4434 2.4434
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2.4434 2.5401 2.5651 2.6440
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highest occupied, lowest unoccupied level (ev): -10.3085 -0.2814
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! total energy = -15.86331332 Ry
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Harris-Foulkes estimate = -15.86331332 Ry
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estimated scf accuracy < 9.0E-11 Ry
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convergence has been achieved in 4 iterations
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Using ACE for calculation of exact exchange
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total energy = -15.86331355 Ry
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Harris-Foulkes estimate = -15.86331355 Ry
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est. exchange err (dexx) = 0.00000024 Ry
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- averaged Fock potential = 2.31699631 Ry
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+ Fock energy (ACE) = -1.15857376 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 1.1 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.45E-11, 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 = -15.86331358 Ry
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Harris-Foulkes estimate = -15.86331358 Ry
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estimated scf accuracy < 6.0E-09 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.46E-11, 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 = -15.86331358 Ry
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Harris-Foulkes estimate = -15.86331358 Ry
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estimated scf accuracy < 2.7E-10 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.37E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 1.2 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
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-18.9590 -10.3085 -10.3085 -10.3085 -0.2813 0.9635 1.1719 1.1719
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1.1719 1.2535 1.2535 2.1811 2.1811 2.1811 2.4434 2.4434
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2.4434 2.5402 2.5651 2.6440
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highest occupied, lowest unoccupied level (ev): -10.3085 -0.2813
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! total energy = -15.86331358 Ry
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Harris-Foulkes estimate = -15.86331358 Ry
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estimated scf accuracy < 2.9E-11 Ry
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convergence has been achieved in 3 iterations
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Using ACE for calculation of exact exchange
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total energy = -15.86331358 Ry
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Harris-Foulkes estimate = -15.86331358 Ry
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est. exchange err (dexx) = 2.3E-09 Ry
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- averaged Fock potential = 2.31716477 Ry
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+ Fock energy (ACE) = -1.15859101 Ry
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 1.2 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 3.37E-12, avg # of iterations = 2.0
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total cpu time spent up to now is 1.3 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 8440 PWs) bands (ev):
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-18.9590 -10.3085 -10.3085 -10.3085 -0.2813 0.9635 1.1719 1.1719
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1.1719 1.2535 1.2535 2.1811 2.1811 2.1811 2.4434 2.4434
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2.4434 2.5402 2.5651 2.6440
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highest occupied, lowest unoccupied level (ev): -10.3085 -0.2813
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! total energy = -15.86331358 Ry
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Harris-Foulkes estimate = -15.86331358 Ry
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estimated scf accuracy < 8.3E-11 Ry
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convergence has been achieved in 1 iterations
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Using ACE for calculation of exact exchange
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!! total energy = -15.86331358 Ry
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Harris-Foulkes estimate = -15.86331358 Ry
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est. exchange err (dexx) = 4.0E-11 Ry
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|
- averaged Fock potential = 2.31718542 Ry
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|
+ Fock energy (ACE) = -1.15859440 Ry
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EXX self-consistency reached
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|
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Writing output data file CH4.save/
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init_run : 0.07s CPU 0.08s WALL ( 1 calls)
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|
electrons : 1.03s CPU 1.06s WALL ( 5 calls)
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|
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Called by init_run:
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|
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
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potinit : 0.03s CPU 0.03s WALL ( 1 calls)
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|
hinit0 : 0.01s CPU 0.01s WALL ( 1 calls)
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|
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|
Called by electrons:
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|
c_bands : 0.55s CPU 0.57s WALL ( 23 calls)
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|
sum_band : 0.12s CPU 0.12s WALL ( 23 calls)
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|
v_of_rho : 0.33s CPU 0.33s WALL ( 25 calls)
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|
mix_rho : 0.05s CPU 0.05s WALL ( 23 calls)
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|
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|
Called by c_bands:
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|
init_us_2 : 0.00s CPU 0.00s WALL ( 47 calls)
|
|
regterg : 0.55s CPU 0.56s WALL ( 23 calls)
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|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.43s CPU 0.45s WALL ( 86 calls)
|
|
g_psi : 0.00s CPU 0.01s WALL ( 62 calls)
|
|
rdiaghg : 0.04s CPU 0.04s WALL ( 81 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.42s CPU 0.43s WALL ( 86 calls)
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 86 calls)
|
|
vloc_psi : 0.41s CPU 0.42s WALL ( 86 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 86 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 152 calls)
|
|
fft : 0.13s CPU 0.14s WALL ( 193 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 23 calls)
|
|
fftw : 0.42s CPU 0.43s WALL ( 1468 calls)
|
|
fftc : 0.03s CPU 0.03s WALL ( 400 calls)
|
|
fftcw : 0.01s CPU 0.01s WALL ( 200 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.12s CPU 0.12s WALL ( 2284 calls)
|
|
fft_scatt_yz : 0.21s CPU 0.19s WALL ( 2284 calls)
|
|
|
|
EXX routines
|
|
exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
exxinit : 0.01s CPU 0.01s WALL ( 5 calls)
|
|
vexx : 0.05s CPU 0.05s WALL ( 5 calls)
|
|
matcalc : 0.01s CPU 0.01s WALL ( 66 calls)
|
|
aceupdate : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
vexxace : 0.01s CPU 0.02s WALL ( 52 calls)
|
|
aceinit : 0.06s CPU 0.06s WALL ( 5 calls)
|
|
|
|
PWSCF : 1.24s CPU 1.28s WALL
|
|
|
|
|
|
This run was terminated on: 16: 9:21 7Sep2018
|
|
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|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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