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quantum-espresso/COUPLE/tests/scf.pw.f-4.ref

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Reserved CPU rank: 4 of 7
Reserved CPU rank: 6 of 7
Calling PW library interface with these flags:
communicator index: 3
communicator size: 4
nimage: 1
npot: 1
npool: 2
ntaskg: 1
nband: 1
ndiag: 4
input: "/home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in"
Reserved CPU rank: 5 of 7
Reserved CPU rank: 7 of 7
Program PWSCF v.5.1.a (svn rev. mpi-refactor) starts on 27Sep2013 at 11:51:56
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 4 processors
K-points division: npool = 2
R & G space division: proc/nbgrp/npool/nimage = 2
Reading input from /home/akohlmey/compile/espresso-qmmm/COUPLE/tests/scf.pw.in
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 3
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 81 81 27 728 728 141
Max 82 82 28 731 731 142
Sum 163 163 55 1459 1459 283
bravais-lattice index = 2
lattice parameter (alat) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Si read from file:
/home/akohlmey/compile/espresso-qmmm/pseudo/Si.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym. Ops. (no inversion) found
(note: 24 additional sym.ops. were found but ignored
their fractional translations are incommensurate with FFT grid)
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
Dense grid: 1459 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 93, 4)
NL pseudopotentials 0.01 Mb ( 93, 8)
Each V/rho on FFT grid 0.03 Mb ( 1800)
Each G-vector array 0.01 Mb ( 728)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.02 Mb ( 93, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.22 Mb ( 1800, 8)
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfc are 8 randomized atomic wfcs
total cpu time spent up to now is 0.0 secs
per-process dynamical memory: 3.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.94E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79104458 Ry
Harris-Foulkes estimate = -15.81238659 Ry
estimated scf accuracy < 0.06372651 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79409494 Ry
Harris-Foulkes estimate = -15.79442260 Ry
estimated scf accuracy < 0.00230503 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.88E-05, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79447812 Ry
Harris-Foulkes estimate = -15.79450085 Ry
estimated scf accuracy < 0.00006337 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.92E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.79449508 Ry
Harris-Foulkes estimate = -15.79449683 Ry
estimated scf accuracy < 0.00000458 Ry
iteration # 5 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.73E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.8701 2.3792 5.5371 5.5371
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9165 -0.0653 2.6795 4.0355
highest occupied level (ev): 5.5371
! total energy = -15.79449593 Ry
Harris-Foulkes estimate = -15.79449595 Ry
estimated scf accuracy < 0.00000005 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83378764 Ry
hartree contribution = 1.08428898 Ry
xc contribution = -4.81281397 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -30.30
-0.00020598 0.00000000 0.00000000 -30.30 0.00 0.00
0.00000000 -0.00020598 -0.00000000 0.00 -30.30 -0.00
0.00000000 -0.00000000 -0.00020598 0.00 -0.00 -30.30
Writing output data file pwscf.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.02s CPU 0.02s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.01s CPU 0.01s WALL ( 6 calls)
sum_band : 0.00s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 13 calls)
cegterg : 0.01s CPU 0.01s WALL ( 6 calls)
Called by *egterg:
h_psi : 0.01s CPU 0.01s WALL ( 18 calls)
g_psi : 0.00s CPU 0.00s WALL ( 11 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 16 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 18 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 19 calls)
fft : 0.00s CPU 0.00s WALL ( 28 calls)
fftw : 0.01s CPU 0.00s WALL ( 168 calls)
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.00s WALL ( 196 calls)
PWSCF : 0.10s CPU 0.12s WALL
This run was terminated on: 11:51:56 27Sep2013
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Call to libpwscf finished with exit status 0
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