scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PHonon/examples/GRID_recover_example/reference/alas.scf.out

280 lines
10 KiB
Plaintext
Raw Permalink Blame History

Program PWSCF v.6.0 (svn rev. 13286) starts on 7Feb2017 at 14:28: 6
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 2 processors
R & G space division: proc/nbgrp/npool/nimage = 2
Waiting for input...
Reading input from standard input
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 120 120 42 1221 1221 229
Max 121 121 43 1224 1224 230
Sum 241 241 85 2445 2445 459
bravais-lattice index = 2
lattice parameter (alat) = 10.5000 a.u.
unit-cell volume = 289.4062 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 16.0000 Ry
charge density cutoff = 64.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 10.500000 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 Al read from file:
/home/pietro/espresso-svn/pseudo/Al.pz-vbc.UPF
MD5 check sum: 614279c88ff8d45c90147292d03ed420
Pseudo is Norm-conserving, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 171 points, 2 beta functions with:
l(1) = 0
l(2) = 1
PseudoPot. # 2 for As read from file:
/home/pietro/espresso-svn/pseudo/As.pz-bhs.UPF
MD5 check sum: 451cd3365afcfc94d28b1934951c34a8
Pseudo is Norm-conserving, Zval = 5.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 525 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Al 3.00 26.98000 Al( 1.00)
As 5.00 74.92000 As( 1.00)
24 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 As 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: 2445 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.88MB
Estimated total allocated dynamical RAM > 1.76MB
Initial potential from superposition of free atoms
starting charge 7.99774, 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: 4.3 Mb
Self-consistent Calculation
iteration # 1 ecut= 16.00 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 = 9.16E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.0 secs
total energy = -16.97731072 Ry
Harris-Foulkes estimate = -17.00947061 Ry
estimated scf accuracy < 0.07330317 Ry
iteration # 2 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.16E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.0 secs
total energy = -16.98748546 Ry
Harris-Foulkes estimate = -16.98977478 Ry
estimated scf accuracy < 0.00534008 Ry
iteration # 3 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.68E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.1 secs
total energy = -16.98876479 Ry
Harris-Foulkes estimate = -16.98878222 Ry
estimated scf accuracy < 0.00026538 Ry
iteration # 4 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.32E-06, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -16.98877360 Ry
Harris-Foulkes estimate = -16.98877707 Ry
estimated scf accuracy < 0.00000662 Ry
iteration # 5 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.28E-08, avg # of iterations = 3.0
total cpu time spent up to now is 0.1 secs
total energy = -16.98877669 Ry
Harris-Foulkes estimate = -16.98877688 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 6 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.67E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -16.98877678 Ry
Harris-Foulkes estimate = -16.98877679 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 7 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.85E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 311 PWs) bands (ev):
-6.3572 1.7036 4.6972 4.6972
k = 0.2500 0.2500 0.7500 ( 311 PWs) bands (ev):
-5.1816 -0.0414 2.3127 3.5087
highest occupied level (ev): 4.6972
! total energy = -16.98877678 Ry
Harris-Foulkes estimate = -16.98877679 Ry
estimated scf accuracy < 5.0E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = 3.42291934 Ry
hartree contribution = 1.56208776 Ry
xc contribution = -4.83631795 Ry
ewald contribution = -17.13746592 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -5.09
-0.00003460 -0.00000000 0.00000000 -5.09 -0.00 0.00
-0.00000000 -0.00003460 -0.00000000 -0.00 -5.09 -0.00
0.00000000 -0.00000000 -0.00003460 0.00 -0.00 -5.09
Writing output data file alas.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.02s CPU 0.02s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.00s 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 : 0.02s CPU 0.01s WALL ( 8 calls)
sum_band : 0.00s CPU 0.00s WALL ( 8 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 38 calls)
cegterg : 0.02s CPU 0.01s WALL ( 16 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.01s CPU 0.01s WALL ( 49 calls)
g_psi : 0.00s CPU 0.00s WALL ( 31 calls)
cdiaghg : 0.01s CPU 0.00s WALL ( 45 calls)
Called by h_psi:
h_psi:pot : 0.01s CPU 0.01s WALL ( 49 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 49 calls)
vloc_psi : 0.01s CPU 0.01s WALL ( 49 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 49 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 59 calls)
fft : 0.00s CPU 0.00s WALL ( 38 calls)
fftw : 0.01s CPU 0.01s WALL ( 454 calls)
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
Parallel routines
fft_scatter : 0.00s CPU 0.00s WALL ( 492 calls)
PWSCF : 0.10s CPU 0.10s WALL
This run was terminated on: 14:28: 7 7Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
Reference in New Issue View Git Blame Copy Permalink