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quantum-espresso/PW/examples/ESM_example/reference/Al001_bc3.out

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Program PWSCF v.6.1 (svn rev. 13369) starts on 21Aug2017 at 23: 6:49
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 = 12.00
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 12.00000
negative rho (up, down): 1.687E-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 = 1.98E-04, avg # of iterations = 8.2
negative rho (up, down): 9.386E-05 0.000E+00
total cpu time spent up to now is 2.6 secs
total energy = -49.52188732 Ry
Harris-Foulkes estimate = -49.53876762 Ry
estimated scf accuracy < 0.06976860 Ry
iteration # 2 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 5.81E-04, avg # of iterations = 1.0
negative rho (up, down): 3.001E-06 0.000E+00
total cpu time spent up to now is 3.1 secs
total energy = -49.51177719 Ry
Harris-Foulkes estimate = -49.52342336 Ry
estimated scf accuracy < 0.02663719 Ry
iteration # 3 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 1.0
negative rho (up, down): 2.024E-08 0.000E+00
total cpu time spent up to now is 3.6 secs
total energy = -49.51482345 Ry
Harris-Foulkes estimate = -49.51499369 Ry
estimated scf accuracy < 0.00050930 Ry
iteration # 4 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.24E-06, avg # of iterations = 13.3
total cpu time spent up to now is 5.4 secs
total energy = -49.51663021 Ry
Harris-Foulkes estimate = -49.51666358 Ry
estimated scf accuracy < 0.00011418 Ry
iteration # 5 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.51E-07, avg # of iterations = 6.4
total cpu time spent up to now is 6.4 secs
total energy = -49.51662162 Ry
Harris-Foulkes estimate = -49.51673099 Ry
estimated scf accuracy < 0.00018936 Ry
iteration # 6 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.51E-07, avg # of iterations = 3.6
total cpu time spent up to now is 7.2 secs
total energy = -49.51663875 Ry
Harris-Foulkes estimate = -49.51672804 Ry
estimated scf accuracy < 0.00017723 Ry
iteration # 7 ecut= 20.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 9.51E-07, avg # of iterations = 1.0
total cpu time spent up to now is 7.8 secs
End of self-consistent calculation
k = 0.0833 0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3527 -7.7771 -7.7771 -6.0688 -6.0688 -5.3121 -4.2914 -3.4185
-2.1245 -2.0766
k = 0.0833 0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1046 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
k = 0.0833 0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7336 -4.6019 -3.9029
-2.6623 -1.3875
k = 0.0833-0.4167 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7337 -4.6019 -3.9029
-2.6623 -1.3875
k = 0.0833-0.2500 0.0000 ( 4011 PWs) bands (ev):
-11.1045 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
k = 0.0833-0.0833 0.0000 ( 3999 PWs) bands (ev):
-11.3527 -7.7771 -7.7771 -6.0688 -6.0688 -5.3121 -4.2914 -3.4185
-2.1246 -2.0766
k = 0.2500 0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1046 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
k = 0.2500 0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8568 -8.6654 -8.6654 -6.5108 -4.8370 -4.2753 -4.2752 -2.9617
-2.7727 -2.7726
k = 0.2500 0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8449 -3.6672 -3.2623
-2.4628 -2.3069
k = 0.2500-0.4167 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8448 -3.6672 -3.2626
-2.4627 -2.3067
k = 0.2500-0.2500 0.0000 ( 4007 PWs) bands (ev):
-10.8568 -8.6654 -8.6654 -6.5108 -4.8370 -4.2752 -4.2752 -2.9617
-2.7725 -2.7724
k = 0.2500-0.0833 0.0000 ( 4011 PWs) bands (ev):
-11.1046 -8.9098 -7.5330 -5.8411 -5.3904 -5.0744 -4.4973 -3.9372
-3.0064 -1.8457
k = 0.4167 0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7336 -4.6019 -3.9029
-2.6623 -1.3875
k = 0.4167 0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8448 -3.6672 -3.2623
-2.4624 -2.3069
k = 0.4167 0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8711 -9.1394 -9.1394 -8.4114 -3.8942 -3.1982 -3.1982 -2.5046
-2.1147 -2.0504
k = 0.4167-0.4167 0.0000 ( 4005 PWs) bands (ev):
-9.8711 -9.1394 -9.1394 -8.4114 -3.8942 -3.1982 -3.1982 -2.5042
-2.1147 -2.0499
k = 0.4167-0.2500 0.0000 ( 4019 PWs) bands (ev):
-10.3632 -9.6289 -8.1790 -7.4569 -4.3652 -3.8449 -3.6672 -3.2626
-2.4627 -2.3068
k = 0.4167-0.0833 0.0000 ( 4016 PWs) bands (ev):
-10.6103 -9.8749 -7.0473 -6.3276 -5.3896 -4.7336 -4.6019 -3.9029
-2.6623 -1.3875
the Fermi energy is -4.2515 ev
! total energy = -49.51665947 Ry
Harris-Foulkes estimate = -49.51665955 Ry
estimated scf accuracy < 0.00000071 Ry
The total energy is the sum of the following terms:
one-electron contribution = -320.16789804 Ry
hartree contribution = 160.63877064 Ry
xc contribution = -39.21942140 Ry
ewald contribution = 149.23211567 Ry
smearing contrib. (-TS) = -0.00022634 Ry
convergence has been achieved in 7 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.00000048 -0.00000481 0.00001405
atom 2 type 1 force = -0.00000103 0.00000067 0.00000854
atom 3 type 1 force = -0.00000394 0.00000747 0.00001310
atom 4 type 1 force = 0.00000545 -0.00000334 0.00001538
Total force = 0.000029 Total SCF correction = 0.000014
SCF correction compared to forces is large: reduce conv_thr to get better values
Writing output data file Al001_bc3.save
init_run : 0.42s CPU 0.52s WALL ( 1 calls)
electrons : 6.36s CPU 7.31s WALL ( 1 calls)
forces : 0.15s CPU 0.25s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.30s CPU 0.35s WALL ( 1 calls)
potinit : 0.04s CPU 0.06s WALL ( 1 calls)
Called by electrons:
c_bands : 5.55s CPU 6.27s WALL ( 8 calls)
sum_band : 0.64s CPU 0.80s WALL ( 8 calls)
v_of_rho : 0.12s CPU 0.18s WALL ( 8 calls)
newd : 0.04s CPU 0.05s WALL ( 8 calls)
mix_rho : 0.01s CPU 0.02s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.07s CPU 0.10s WALL ( 324 calls)
cegterg : 5.47s CPU 6.16s WALL ( 144 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.01s WALL ( 144 calls)
addusdens : 0.04s CPU 0.04s WALL ( 8 calls)
Called by *egterg:
h_psi : 4.31s CPU 5.26s WALL ( 835 calls)
s_psi : 0.14s CPU 0.08s WALL ( 835 calls)
g_psi : 0.03s CPU 0.03s WALL ( 673 calls)
cdiaghg : 0.22s CPU 0.23s WALL ( 799 calls)
Called by h_psi:
h_psi:pot : 4.28s CPU 5.22s WALL ( 835 calls)
h_psi:calbec : 0.17s CPU 0.17s WALL ( 835 calls)
vloc_psi : 3.97s CPU 4.93s WALL ( 835 calls)
add_vuspsi : 0.14s CPU 0.11s WALL ( 835 calls)
General routines
calbec : 0.23s CPU 0.24s WALL ( 1051 calls)
fft : 0.10s CPU 0.11s WALL ( 119 calls)
fftw : 4.10s CPU 5.03s WALL ( 12632 calls)
davcio : 0.00s CPU 0.00s WALL ( 18 calls)
Parallel routines
fft_scatter : 1.49s CPU 1.55s WALL ( 12751 calls)
PWSCF : 6.98s CPU 8.16s WALL
This run was terminated on: 23: 6:57 21Aug2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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