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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 7:10
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 & OpenMP), running on 8 processor cores
Number of MPI processes: 4
Threads/MPI process: 2
R & G space division: proc/nbgrp/npool/nimage = 4
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
Found symmetry operation: I + ( -0.5000 0.0000 0.0000)
This is a supercell, fractional translations are disabled
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 187 187 54 8037 8037 1261
Max 188 188 56 8044 8044 1262
Sum 749 749 221 32157 32157 5047
bravais-lattice index = 0
lattice parameter (alat) = 10.8223 a.u.
unit-cell volume = 2655.9321 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 11.98
number of Kohn-Sham states= 10
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
Effective Screening Medium Method
=================================
Boundary Conditions: Vacuum-Slab-Metal
grid points for fit at edges = 4
celldm(1)= 10.822273 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 2.095374 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 0.477242 )
PseudoPot. # 1 for Al read from file:
/Users/otani/ESPRESSO/qe-6.1_stress/pseudo/Al.pbe-n-van.UPF
MD5 check sum: b11ded24487aef5bc42d5c7a2e22a7b6
Pseudo is Ultrasoft + core correction, Zval = 3.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 893 points, 2 beta functions with:
l(1) = 0
l(2) = 1
Q(r) pseudized with 8 coefficients, rinner = 0.900 0.900 0.900
atomic species valence mass pseudopotential
Al 3.00 26.98154 Al( 1.00)
No symmetry found
Cartesian axes
site n. atom positions (alat units)
1 Al tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Al tau( 2) = ( 0.5000000 0.0000000 0.0000000 )
3 Al tau( 3) = ( 0.0000000 0.5000000 0.0000000 )
4 Al tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 18 Methfessel-Paxton smearing, width (Ry)= 0.0300
cart. coord. in units 2pi/alat
k( 1) = ( 0.0833333 0.0833333 0.0000000), wk = 0.1111111
k( 2) = ( 0.0833333 0.2500000 0.0000000), wk = 0.1111111
k( 3) = ( 0.0833333 0.4166667 0.0000000), wk = 0.1111111
k( 4) = ( 0.0833333 -0.4166667 0.0000000), wk = 0.1111111
k( 5) = ( 0.0833333 -0.2500000 0.0000000), wk = 0.1111111
k( 6) = ( 0.0833333 -0.0833333 0.0000000), wk = 0.1111111
k( 7) = ( 0.2500000 0.0833333 0.0000000), wk = 0.1111111
k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1111111
k( 9) = ( 0.2500000 0.4166667 0.0000000), wk = 0.1111111
k( 10) = ( 0.2500000 -0.4166667 0.0000000), wk = 0.1111111
k( 11) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1111111
k( 12) = ( 0.2500000 -0.0833333 0.0000000), wk = 0.1111111
k( 13) = ( 0.4166667 0.0833333 0.0000000), wk = 0.1111111
k( 14) = ( 0.4166667 0.2500000 0.0000000), wk = 0.1111111
k( 15) = ( 0.4166667 0.4166667 0.0000000), wk = 0.1111111
k( 16) = ( 0.4166667 -0.4166667 0.0000000), wk = 0.1111111
k( 17) = ( 0.4166667 -0.2500000 0.0000000), wk = 0.1111111
k( 18) = ( 0.4166667 -0.0833333 0.0000000), wk = 0.1111111
Dense grid: 32157 G-vectors FFT dimensions: ( 32, 32, 72)
Estimated max dynamical RAM per process > 8.92MB
Estimated total allocated dynamical RAM > 35.66MB
Check: negative/imaginary core charge= -0.000012 0.000000
Initial potential from superposition of free atoms
Check: negative starting charge= -0.000169
starting charge 11.99014, renormalised to 11.98000
negative rho (up, down): 1.684E-04 0.000E+00
Starting wfc are 16 randomized atomic wfcs
total cpu time spent up to now is 0.5 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.9
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.09E-04, avg # of iterations = 7.4
negative rho (up, down): 9.493E-05 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -49.51521965 Ry
Harris-Foulkes estimate = -49.53335094 Ry
estimated scf accuracy < 0.07314364 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.11E-04, avg # of iterations = 1.0
negative rho (up, down): 4.182E-06 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -49.50494190 Ry
Harris-Foulkes estimate = -49.51697994 Ry
estimated scf accuracy < 0.02751647 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.30E-04, avg # of iterations = 1.0
negative rho (up, down): 8.087E-07 0.000E+00
total cpu time spent up to now is 3.7 secs
total energy = -49.50806806 Ry
Harris-Foulkes estimate = -49.50823287 Ry
estimated scf accuracy < 0.00056372 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.71E-06, avg # of iterations = 13.0
negative rho (up, down): 1.954E-06 0.000E+00
total cpu time spent up to now is 5.5 secs
total energy = -49.51050912 Ry
Harris-Foulkes estimate = -49.51028117 Ry
estimated scf accuracy < 0.00071912 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.71E-06, avg # of iterations = 5.8
total cpu time spent up to now is 6.7 secs
total energy = -49.50891927 Ry
Harris-Foulkes estimate = -49.51216541 Ry
estimated scf accuracy < 0.00621074 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.71E-06, avg # of iterations = 4.6
total cpu time spent up to now is 7.6 secs
total energy = -49.51003782 Ry
Harris-Foulkes estimate = -49.51002539 Ry
estimated scf accuracy < 0.00002576 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.15E-07, avg # of iterations = 9.4
total cpu time spent up to now is 9.0 secs
total energy = -49.51012306 Ry
Harris-Foulkes estimate = -49.51011712 Ry
estimated scf accuracy < 0.00017028 Ry
iteration # 8 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.15E-07, avg # of iterations = 1.0
total cpu time spent up to now is 9.5 secs
total energy = -49.51008755 Ry
Harris-Foulkes estimate = -49.51012580 Ry
estimated scf accuracy < 0.00019338 Ry
iteration # 9 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.15E-07, avg # of iterations = 4.1
total cpu time spent up to now is 10.2 secs
total energy = -49.51004988 Ry
Harris-Foulkes estimate = -49.51009695 Ry
estimated scf accuracy < 0.00009946 Ry
iteration # 10 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.15E-07, avg # of iterations = 4.4
total cpu time spent up to now is 11.0 secs
total energy = -49.51006744 Ry
Harris-Foulkes estimate = -49.51007047 Ry
estimated scf accuracy < 0.00001031 Ry
iteration # 11 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 8.60E-08, avg # of iterations = 1.9
total cpu time spent up to now is 11.6 secs
total energy = -49.51006575 Ry
Harris-Foulkes estimate = -49.51006860 Ry
estimated scf accuracy < 0.00000568 Ry
iteration # 12 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.74E-08, avg # of iterations = 4.2
total cpu time spent up to now is 12.2 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8146 -8.2391 -8.2391 -6.5309 -6.5309 -5.7603 -4.7537 -3.8813
-2.5863 -2.5274
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.5664 -9.3717 -7.9949 -6.3032 -5.8525 -5.5227 -4.9594 -4.3996
-3.4564 -2.2966
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.0722 -10.3368 -7.5093 -6.7896 -5.8517 -5.1959 -5.0504 -4.3518
-3.1245 -1.8386
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-11.0722 -10.3368 -7.5093 -6.7896 -5.8517 -5.1959 -5.0504 -4.3518
-3.1246 -1.8386
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.5664 -9.3717 -7.9949 -6.3032 -5.8525 -5.5227 -4.9594 -4.3996
-3.4564 -2.2966
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.8146 -8.2391 -8.2391 -6.5309 -6.5309 -5.7603 -4.7537 -3.8813
-2.5861 -2.5274
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.5664 -9.3717 -7.9949 -6.3032 -5.8525 -5.5227 -4.9594 -4.3996
-3.4564 -2.2966
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3187 -9.1274 -9.1273 -6.9728 -5.2854 -4.7374 -4.7374 -3.4246
-3.2225 -3.2225
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8251 -10.0908 -8.6410 -7.9188 -4.8138 -4.3073 -4.1162 -3.7249
-2.9248 -2.7569
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.8251 -10.0908 -8.6410 -7.9188 -4.8138 -4.3074 -4.1162 -3.7249
-2.9249 -2.7570
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-11.3187 -9.1273 -9.1273 -6.9728 -5.2854 -4.7374 -4.7374 -3.4246
-3.2225 -3.2225
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.5664 -9.3717 -7.9949 -6.3032 -5.8525 -5.5227 -4.9594 -4.3996
-3.4564 -2.2966
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.0722 -10.3368 -7.5093 -6.7896 -5.8518 -5.1959 -5.0504 -4.3518
-3.1245 -1.8386
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8251 -10.0908 -8.6410 -7.9188 -4.8138 -4.3073 -4.1162 -3.7249
-2.9248 -2.7569
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3331 -9.6013 -9.6013 -8.8733 -4.3430 -3.6474 -3.6473 -2.9540
-2.5772 -2.5135
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-10.3331 -9.6013 -9.6013 -8.8733 -4.3430 -3.6473 -3.6473 -2.9536
-2.5772 -2.5134
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.8251 -10.0908 -8.6410 -7.9188 -4.8138 -4.3074 -4.1162 -3.7249
-2.9250 -2.7569
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-11.0722 -10.3368 -7.5093 -6.7896 -5.8518 -5.1959 -5.0504 -4.3518
-3.1246 -1.8386
the Fermi energy is -4.7145 ev
! total energy = -49.51006681 Ry
Harris-Foulkes estimate = -49.51006746 Ry
estimated scf accuracy < 0.00000068 Ry
The total energy is the sum of the following terms:
one-electron contribution = -319.77697634 Ry
hartree contribution = 160.24886836 Ry
xc contribution = -39.21378687 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00028762 Ry
convergence has been achieved in 12 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000027 -0.00000028 -0.00015331
atom 2 type 1 force = 0.00000027 0.00000110 -0.00015206
atom 3 type 1 force = -0.00000126 0.00000028 -0.00015420
atom 4 type 1 force = 0.00000127 -0.00000111 -0.00015395
Total force = 0.000307 Total SCF correction = 0.000595
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file Al001_bc3_p002.save
init_run : 0.41s CPU 0.46s WALL ( 1 calls)
electrons : 10.13s CPU 11.73s WALL ( 1 calls)
forces : 0.13s CPU 0.22s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.28s CPU 0.32s WALL ( 1 calls)
potinit : 0.04s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 8.82s CPU 10.09s WALL ( 13 calls)
sum_band : 1.04s CPU 1.28s WALL ( 13 calls)
v_of_rho : 0.19s CPU 0.27s WALL ( 13 calls)
newd : 0.05s CPU 0.06s WALL ( 13 calls)
mix_rho : 0.03s CPU 0.04s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.11s CPU 0.17s WALL ( 504 calls)
cegterg : 8.67s CPU 9.89s WALL ( 234 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.02s WALL ( 234 calls)
addusdens : 0.06s CPU 0.06s WALL ( 13 calls)
Called by *egterg:
h_psi : 6.67s CPU 8.22s WALL ( 1346 calls)
s_psi : 0.22s CPU 0.14s WALL ( 1346 calls)
g_psi : 0.04s CPU 0.05s WALL ( 1094 calls)
cdiaghg : 0.34s CPU 0.36s WALL ( 1310 calls)
Called by h_psi:
h_psi:pot : 6.62s CPU 8.15s WALL ( 1346 calls)
h_psi:calbec : 0.25s CPU 0.26s WALL ( 1346 calls)
vloc_psi : 6.14s CPU 7.72s WALL ( 1346 calls)
add_vuspsi : 0.22s CPU 0.17s WALL ( 1346 calls)
General routines
calbec : 0.33s CPU 0.34s WALL ( 1652 calls)
fft : 0.12s CPU 0.13s WALL ( 184 calls)
fftw : 6.38s CPU 7.88s WALL ( 19824 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 2.23s CPU 2.31s WALL ( 20008 calls)
PWSCF : 10.72s CPU 12.49s WALL
This run was terminated on: 23: 7:23 21Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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