mirror of https://gitlab.com/QEF/q-e.git
352 lines
13 KiB
Plaintext
352 lines
13 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:42:22
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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 = GAUPBE ( 1 4 20 4 0 0)
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EXX-fraction = 0.24
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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 = GAUPBE ( 1 4 20 4 0 0)
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EXX-fraction = 0.24
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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 1.7 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 = 1.07E-05, avg # of iterations = 3.0
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total cpu time spent up to now is 4.9 secs
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-32.1786 -15.9749 -13.2356 -13.2356 -10.3672 -1.4391 -1.0402 -1.0402
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highest occupied, lowest unoccupied level (ev): -10.3672 -1.4391
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total energy = -46.20149282 Ry
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Harris-Foulkes estimate = -46.20355464 Ry
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estimated scf accuracy < 0.00110944 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 = 1.11E-05, avg # of iterations = 2.0
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total cpu time spent up to now is 6.4 secs
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-31.8885 -15.6764 -12.9667 -12.9667 -10.1981 -1.4342 -0.8930 -0.8930
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highest occupied, lowest unoccupied level (ev): -10.1981 -1.4342
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total energy = -46.20151990 Ry
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Harris-Foulkes estimate = -46.20187089 Ry
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estimated scf accuracy < 0.00053224 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 = 5.32E-06, avg # of iterations = 2.0
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total cpu time spent up to now is 7.7 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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-31.9819 -15.7791 -13.0491 -13.0491 -10.1694 -1.4343 -0.8994 -0.8993
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highest occupied, lowest unoccupied level (ev): -10.1694 -1.4343
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! total energy = -46.20138865 Ry
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Harris-Foulkes estimate = -46.20172290 Ry
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estimated scf accuracy < 0.00013102 Ry
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convergence has been achieved in 3 iterations
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!! total energy = -46.20175190 Ry
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Harris-Foulkes estimate = -46.20208615 Ry
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est. exchange err (dexx) = 0.00036325 Ry
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- averaged Fock potential = 3.24520254 Ry
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+ Fock energy = -1.62855866 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 = -0.00592574 -0.00592574 -0.00592574
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atom 2 type 2 force = 0.00592574 0.00592574 0.00592574
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Total force = 0.014515 Total SCF correction = 0.025228
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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 : 0.50s CPU 0.65s WALL ( 1 calls)
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electrons : 5.33s CPU 6.62s WALL ( 2 calls)
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forces : 0.34s CPU 0.41s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.05s 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 : 4.15s CPU 5.13s WALL ( 8 calls)
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sum_band : 0.19s CPU 0.24s WALL ( 8 calls)
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v_of_rho : 1.14s CPU 1.39s WALL ( 9 calls)
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mix_rho : 0.04s CPU 0.07s WALL ( 8 calls)
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Called by c_bands:
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init_us_2 : 0.03s CPU 0.02s WALL ( 20 calls)
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regterg : 4.13s CPU 5.11s WALL ( 8 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 4.08s CPU 5.02s WALL ( 29 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
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rdiaghg : 0.00s CPU 0.00s WALL ( 26 calls)
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Called by h_psi:
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h_psi:pot : 0.57s CPU 0.66s WALL ( 29 calls)
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h_psi:calbec : 0.05s CPU 0.05s WALL ( 29 calls)
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vloc_psi : 0.50s CPU 0.59s WALL ( 29 calls)
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add_vuspsi : 0.02s CPU 0.02s WALL ( 29 calls)
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General routines
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calbec : 0.05s CPU 0.06s WALL ( 36 calls)
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fft : 0.52s CPU 0.80s WALL ( 107 calls)
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fftw : 0.50s CPU 0.61s WALL ( 218 calls)
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fftc : 2.59s CPU 3.36s WALL ( 549 calls)
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fftcw : 0.44s CPU 0.52s WALL ( 141 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 : 1.94s CPU 3.15s WALL ( 1015 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 0.08s WALL ( 2 calls)
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vexx : 3.49s CPU 4.35s WALL ( 13 calls)
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exxenergy : 0.38s CPU 0.46s WALL ( 3 calls)
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PWSCF : 6.89s CPU 8.59s WALL
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This run was terminated on: 17:42:31 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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