mirror of https://gitlab.com/QEF/q-e.git
348 lines
12 KiB
Plaintext
348 lines
12 KiB
Plaintext
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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 17:40: 7
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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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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 = 1
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number of atomic types = 1
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number of electrons = 4.00 (up: 3.00, down: 1.00)
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number of Kohn-Sham states= 4
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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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atomic species valence mass pseudopotential
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C 4.00 16.00000 ( 1.00)
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Starting magnetic structure
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atomic species magnetization
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C 0.200
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No symmetry 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) = ( 0.0157477 0.0314954 0.0472432 )
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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 = 1.0000000
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Dense grid: 83519 G-vectors FFT dimensions: ( 72, 72, 72)
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Estimated max dynamical RAM per process > 66.92Mb
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Estimated total allocated dynamical RAM > 267.69Mb
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Generating pointlists ...
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new r_m : 0.4125 (alat units) 4.9500 (a.u.) for type 1
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Check: negative/imaginary core charge= -0.000030 0.000000
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Initial potential from superposition of free atoms
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starting charge 3.99996, renormalised to 4.00000
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negative rho (up, down): 5.323E-07 3.549E-07
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Starting wfc are 4 randomized atomic wfcs
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total cpu time spent up to now is 0.8 secs
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per-process dynamical memory: 26.5 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 = 1.0
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negative rho (up, down): 2.075E-08 7.807E-08
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total cpu time spent up to now is 1.3 secs
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-13.7954 -5.2645 -5.2637 -5.2609
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-12.6303 -4.2310 -4.2292 -4.2288
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highest occupied, lowest unoccupied level (ev): -5.2637 -5.2609
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total energy = -11.85860627 Ry
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Harris-Foulkes estimate = -11.82072961 Ry
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estimated scf accuracy < 0.05308538 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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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 = 1.33E-03, avg # of iterations = 1.0
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total cpu time spent up to now is 1.8 secs
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-14.0821 -5.6461 -5.6430 -5.3375
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 band energies (ev):
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-11.8946 -4.2090 -3.2145 -3.2116
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highest occupied, lowest unoccupied level (ev): -5.6430 -5.3375
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total energy = -11.86525383 Ry
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Harris-Foulkes estimate = -11.86061353 Ry
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estimated scf accuracy < 0.00545982 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.00 Bohr mag/cell
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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 = 1.36E-04, avg # of iterations = 2.0
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Magnetic moment per site:
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atom: 1 charge: 3.9907 magn: 1.9931 constr: 0.0000
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total cpu time spent up to now is 2.3 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-13.9360 -5.5758 -5.5719 -5.0764
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-11.3389 -4.0109 -2.5476 -2.5427
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highest occupied, lowest unoccupied level (ev): -5.5719 -5.0764
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! total energy = -11.86685791 Ry
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Harris-Foulkes estimate = -11.86678280 Ry
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estimated scf accuracy < 0.00012348 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.01 Bohr mag/cell
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convergence has been achieved in 3 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 2.8 secs
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per-process dynamical memory: 30.8 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 = 1.36E-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 = 2.22E-06, avg # of iterations = 2.5
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Magnetic moment per site:
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atom: 1 charge: 3.9923 magn: 1.9946 constr: 0.0000
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total cpu time spent up to now is 4.8 secs
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End of self-consistent calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-16.2616 -7.2158 -7.2114 -3.5767
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------ SPIN DOWN ----------
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k = 0.0000 0.0000 0.0000 ( 10408 PWs) bands (ev):
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-12.7852 -2.6286 -1.1816 -1.1780
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highest occupied, lowest unoccupied level (ev): -7.2114 -3.5767
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! total energy = -11.60120588 Ry
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Harris-Foulkes estimate = -11.60122421 Ry
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estimated scf accuracy < 0.00008551 Ry
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total magnetization = 2.00 Bohr mag/cell
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absolute magnetization = 2.01 Bohr mag/cell
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convergence has been achieved in 1 iterations
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!! total energy = -11.60129752 Ry
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Harris-Foulkes estimate = -11.60131585 Ry
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est. exchange err (dexx) = 0.00009164 Ry
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- averaged Fock potential = 1.41676568 Ry
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+ Fock energy = -0.71012069 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 = 0.00000000 0.00000000 0.00000000
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Total force = 0.000000 Total SCF correction = 0.001116
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Writing output data file c.save
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init_run : 0.58s CPU 0.75s WALL ( 1 calls)
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electrons : 2.76s CPU 3.57s WALL ( 2 calls)
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forces : 0.39s CPU 0.46s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.03s CPU 0.04s WALL ( 1 calls)
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potinit : 0.36s CPU 0.46s WALL ( 1 calls)
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Called by electrons:
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c_bands : 1.35s CPU 1.79s WALL ( 5 calls)
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sum_band : 0.16s CPU 0.21s WALL ( 5 calls)
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v_of_rho : 1.72s CPU 2.15s WALL ( 6 calls)
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mix_rho : 0.04s CPU 0.05s WALL ( 5 calls)
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Called by c_bands:
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init_us_2 : 0.01s CPU 0.02s WALL ( 30 calls)
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regterg : 1.33s CPU 1.77s WALL ( 10 calls)
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Called by sum_band:
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Called by *egterg:
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h_psi : 1.32s CPU 1.74s WALL ( 29 calls)
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g_psi : 0.00s CPU 0.00s WALL ( 17 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 : 0.28s CPU 0.39s WALL ( 29 calls)
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h_psi:calbec : 0.01s CPU 0.01s WALL ( 29 calls)
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vloc_psi : 0.26s CPU 0.37s WALL ( 29 calls)
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add_vuspsi : 0.00s CPU 0.01s WALL ( 29 calls)
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General routines
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calbec : 0.02s CPU 0.02s WALL ( 43 calls)
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fft : 0.60s CPU 0.79s WALL ( 137 calls)
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fftw : 0.28s CPU 0.37s WALL ( 132 calls)
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fftc : 0.71s CPU 0.97s WALL ( 161 calls)
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fftcw : 0.21s CPU 0.31s WALL ( 90 calls)
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davcio : 0.00s CPU 0.00s WALL ( 2 calls)
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Parallel routines
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fft_scatter : 0.91s CPU 1.31s WALL ( 520 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 : 0.07s CPU 0.08s WALL ( 2 calls)
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vexx : 1.04s CPU 1.36s WALL ( 13 calls)
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exxenergy : 0.19s CPU 0.25s WALL ( 3 calls)
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PWSCF : 4.40s CPU 5.62s WALL
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This run was terminated on: 17:40:13 6Dec2016
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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