mirror of https://gitlab.com/QEF/q-e.git
336 lines
12 KiB
Plaintext
336 lines
12 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40:34
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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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Warning: card &IONS ignored
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Warning: card / ignored
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 3
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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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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Message from routine setup :
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BEWARE: nonlinear core correction is not consistent with hybrid XC
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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 917 917 227 41757 41757 5201
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Max 920 920 230 41764 41764 5206
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Sum 3673 3673 917 167037 167037 20815
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bravais-lattice index = 1
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lattice parameter (alat) = 12.0000 a.u.
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unit-cell volume = 1728.0000 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 10.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 80.0000 Ry
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charge density cutoff = 320.0000 Ry
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cutoff for Fock operator = 320.0000 Ry
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convergence threshold = 5.0E-04
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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 = PBE0 ( 6 4 8 4 0 0)
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EXX-fraction = 0.25
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celldm(1)= 12.000000 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 read from file:
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/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/CPBE1nlcc.RRKJ3
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MD5 check sum: 6343d94e6269eb5d49eee3a5c5ef8fb6
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
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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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PseudoPot. # 2 for read from file:
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/home/pietro/espresso-svn/Examples/PW/EXX_example/Pseudo/OPBE1nlcc.RRKJ3
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MD5 check sum: 98aaa840951d4fb4252d2544928e2f2f
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Pseudo is Norm-conserving + core correction, Zval = 6.0
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RRKJ3 norm-conserving PP, generated by Andrea Dal Corso code
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Using radial grid of 1095 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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atomic species valence mass pseudopotential
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C 4.00 16.00000 ( 1.00)
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O 6.00 16.00000 ( 1.00)
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6 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) = ( 0.0512746 0.0512746 0.0512746 )
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2 O tau( 2) = ( -0.0512746 -0.0512746 -0.0512746 )
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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: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
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Estimated max dynamical RAM per process > 58.12Mb
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Estimated total allocated dynamical RAM > 232.47Mb
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Check: negative/imaginary core charge= -0.000167 0.000000
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Initial potential from superposition of free atoms
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Check: negative starting charge= -0.000103
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starting charge 9.99996, renormalised to 10.00000
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negative rho (up, down): 1.025E-04 0.000E+00
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Starting wfc are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.7 secs
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per-process dynamical memory: 24.5 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 6.0
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negative rho (up, down): 1.139E-05 0.000E+00
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total cpu time spent up to now is 1.1 secs
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-31.3469 -15.4360 -12.9151 -12.9149 -9.8189 -2.5459 -2.5456 -1.5461
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highest occupied, lowest unoccupied level (ev): -9.8189 -2.5459
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total energy = -46.43578192 Ry
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Harris-Foulkes estimate = -46.53072781 Ry
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estimated scf accuracy < 0.15564991 Ry
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iteration # 2 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.56E-03, avg # of iterations = 2.0
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negative rho (up, down): 9.870E-07 0.000E+00
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total cpu time spent up to now is 1.4 secs
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-27.6268 -12.4005 -10.2161 -10.2160 -8.3917 -1.4947 -1.0660 -1.0657
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highest occupied, lowest unoccupied level (ev): -8.3917 -1.4947
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total energy = -46.43500438 Ry
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Harris-Foulkes estimate = -46.50789505 Ry
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estimated scf accuracy < 0.14159523 Ry
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iteration # 3 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.42E-03, avg # of iterations = 2.0
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total cpu time spent up to now is 1.6 secs
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-29.0380 -13.8814 -11.4497 -11.4497 -8.1333 -1.5021 -1.3248 -1.3247
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highest occupied, lowest unoccupied level (ev): -8.1333 -1.5021
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total energy = -46.47220054 Ry
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Harris-Foulkes estimate = -46.48383691 Ry
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estimated scf accuracy < 0.03095479 Ry
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iteration # 4 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.10E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 1.9 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-28.8879 -13.5654 -11.2937 -11.2937 -8.4786 -1.5047 -1.4886 -1.4886
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highest occupied, lowest unoccupied level (ev): -8.4786 -1.5047
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! total energy = -46.47675227 Ry
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Harris-Foulkes estimate = -46.47695355 Ry
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estimated scf accuracy < 0.00030799 Ry
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convergence has been achieved in 4 iterations
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EXX: now go back to refine exchange calculation
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total cpu time spent up to now is 2.3 secs
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per-process dynamical memory: 31.2 Mb
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Self-consistent Calculation
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iteration # 1 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 3.10E-04, avg # of iterations = 2.0
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 1.04E-05, avg # of iterations = 3.0
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total cpu time spent up to now is 4.8 secs
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-32.1058 -15.6397 -12.8085 -12.8084 -10.0348 -0.8059 -0.1697 -0.1696
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highest occupied, lowest unoccupied level (ev): -10.0348 -0.8059
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total energy = -45.60908131 Ry
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Harris-Foulkes estimate = -45.60972434 Ry
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estimated scf accuracy < 0.00104762 Ry
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iteration # 2 ecut= 80.00 Ry beta=0.70
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Davidson diagonalization with overlap
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ethr = 1.05E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 6.1 secs
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End of self-consistent calculation
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-32.2235 -15.7449 -12.8978 -12.8978 -10.0931 -0.8075 -0.2246 -0.2246
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highest occupied, lowest unoccupied level (ev): -10.0931 -0.8075
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! total energy = -45.60913859 Ry
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Harris-Foulkes estimate = -45.60927972 Ry
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estimated scf accuracy < 0.00016730 Ry
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convergence has been achieved in 2 iterations
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!! total energy = -45.60948653 Ry
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Harris-Foulkes estimate = -45.60962766 Ry
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est. exchange err (dexx) = 0.00034794 Ry
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- averaged Fock potential = 4.65387725 Ry
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+ Fock energy = -2.32987544 Ry
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EXX self-consistency reached
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Forces acting on atoms (Cartesian axes, Ry/au):
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atom 1 type 1 force = -0.00799867 -0.00799867 -0.00799867
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atom 2 type 2 force = 0.00799867 0.00799867 0.00799867
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Total force = 0.019593 Total SCF correction = 0.016453
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SCF correction compared to forces is large: reduce conv_thr to get better values
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Writing output data file co.save
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init_run : 0.51s CPU 0.63s WALL ( 1 calls)
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electrons : 3.93s CPU 5.04s WALL ( 2 calls)
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forces : 0.30s CPU 0.35s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.03s WALL ( 1 calls)
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potinit : 0.20s CPU 0.24s WALL ( 1 calls)
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Called by electrons:
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c_bands : 3.02s CPU 3.84s WALL ( 7 calls)
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sum_band : 0.14s CPU 0.22s WALL ( 7 calls)
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v_of_rho : 0.94s CPU 1.15s WALL ( 8 calls)
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mix_rho : 0.04s CPU 0.06s WALL ( 7 calls)
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Called by c_bands:
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init_us_2 : 0.02s CPU 0.02s WALL ( 18 calls)
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regterg : 2.99s CPU 3.81s WALL ( 7 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 2.95s CPU 3.73s WALL ( 26 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 23 calls)
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Called by h_psi:
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h_psi:pot : 0.50s CPU 0.59s WALL ( 26 calls)
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h_psi:calbec : 0.03s CPU 0.03s WALL ( 26 calls)
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vloc_psi : 0.45s CPU 0.54s WALL ( 26 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 26 calls)
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General routines
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calbec : 0.05s CPU 0.04s WALL ( 33 calls)
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fft : 0.48s CPU 0.73s WALL ( 96 calls)
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fftw : 0.46s CPU 0.56s WALL ( 192 calls)
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fftc : 1.92s CPU 2.52s WALL ( 417 calls)
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fftcw : 0.27s CPU 0.30s WALL ( 108 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 : 1.48s CPU 2.33s WALL ( 813 calls)
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EXX routines
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exx_grid : 0.00s CPU 0.00s WALL ( 1 calls)
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exxinit : 0.05s CPU 0.07s WALL ( 2 calls)
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vexx : 2.46s CPU 3.14s WALL ( 10 calls)
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exxenergy : 0.38s CPU 0.47s WALL ( 3 calls)
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PWSCF : 5.44s CPU 6.88s WALL
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This run was terminated on: 17:40:41 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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