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Program PWSCF v.6.0 (svn rev. 13188) starts on 6Dec2016 at 15:25:33
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
R & G space division: proc/nbgrp/npool/nimage = 4
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
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
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
file Fe.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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 265 134 40 4313 1527 268
Max 266 135 41 4315 1528 271
Sum 1061 539 163 17255 6111 1081
bravais-lattice index = 0
lattice parameter (alat) = 8.1900 a.u.
unit-cell volume = 274.6766 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 3
number of electrons = 28.00
number of Kohn-Sham states= 20
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 240.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.3000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
celldm(1)= 8.190000 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 0.500000 1.000000 )
a(2) = ( 0.500000 1.000000 0.500000 )
a(3) = ( 1.000000 0.500000 0.500000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -0.500000 -0.500000 1.500000 )
b(2) = ( -0.500000 1.500000 -0.500000 )
b(3) = ( 1.500000 -0.500000 -0.500000 )
PseudoPot. # 1 for O read from file:
/home/pietro/espresso-svn/pseudo/O.pz-rrkjus.UPF
MD5 check sum: 24fb942a68ef5d262e498166c462ef4a
Pseudo is Ultrasoft, Zval = 6.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1269 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 2 for Fe read from file:
/home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for Fe read from file:
/home/pietro/espresso-svn/pseudo/Fe.pz-nd-rrkjus.UPF
MD5 check sum: 2e083728ad07023434bc1cc596eb954d
Pseudo is Ultrasoft + core correction, Zval = 8.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 957 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
O1 6.00 1.00000 O ( 1.00)
Fe1 8.00 1.00000 Fe( 1.00)
Fe2 8.00 1.00000 Fe( 1.00)
Starting magnetic structure
atomic species magnetization
O1 0.000
Fe1 0.500
Fe2 -0.500
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Fe1 2 0.0000 0.0000 0.0000 0.0000
Fe2 2 0.0000 0.0000 0.0000 0.0000
12 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 O1 tau( 1) = ( 0.5000000 0.5000000 0.5000000 )
2 O1 tau( 2) = ( 1.5000000 1.5000000 1.5000000 )
3 Fe1 tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
4 Fe2 tau( 4) = ( 1.0000000 1.0000000 1.0000000 )
number of k points= 4 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
k( 2) = ( -0.7500000 0.2500000 0.2500000), wk = 0.3750000
k( 3) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.3750000
k( 4) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.1250000
Dense grid: 17255 G-vectors FFT dimensions: ( 50, 50, 50)
Smooth grid: 6111 G-vectors FFT dimensions: ( 36, 36, 36)
Estimated max dynamical RAM per process > 8.00Mb
Estimated total allocated dynamical RAM > 32.01Mb
Generating pointlists ...
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 1
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 2
new r_m : 0.2063 (alat units) 1.6892 (a.u.) for type 3
Check: negative/imaginary core charge= -0.000003 0.000000
Initial potential from superposition of free atoms
starting charge 27.99905, renormalised to 28.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 2) = 0.00000001
alpha( 2) = 0.00000000
U( 3) = 0.00000001
alpha( 3) = 0.00000000
atom 3 Tr[ns(na)] (up, down, total) = 5.00000 1.00000 6.00000
spin 1
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
spin 2
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
atomic mag. moment = 4.000000
atom 4 Tr[ns(na)] (up, down, total) = 1.00000 5.00000 6.00000
spin 1
eigenvalues:
0.200 0.200 0.200 0.200 0.200
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.200 0.000 0.000 0.000 0.000
0.000 0.200 0.000 0.000 0.000
0.000 0.000 0.200 0.000 0.000
0.000 0.000 0.000 0.200 0.000
0.000 0.000 0.000 0.000 0.200
spin 2
eigenvalues:
1.000 1.000 1.000 1.000 1.000
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
1.000 0.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 1.000 0.000
0.000 0.000 0.000 0.000 1.000
atomic mag. moment = -4.000000
N of occupied +U levels = 12.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 20 randomized atomic wfcs
total cpu time spent up to now is 1.1 secs
per-process dynamical memory: 29.8 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
--- enter write_ns ---
LDA+U parameters:
U( 2) = 0.00000001
alpha( 2) = 0.00000000
U( 3) = 0.00000001
alpha( 3) = 0.00000000
atom 3 Tr[ns(na)] (up, down, total) = 4.96736 1.45494 6.42230
spin 1
eigenvalues:
0.987 0.987 0.997 0.997 0.999
eigenvectors:
0.101 0.821 0.065 0.013 0.000
0.051 0.002 0.405 0.209 0.333
0.022 0.030 0.006 0.608 0.333
0.821 0.101 0.013 0.065 0.000
0.006 0.047 0.510 0.104 0.333
occupations:
0.988 0.001 0.001 -0.000 0.002
0.001 0.997 0.001 0.002 -0.001
0.001 0.001 0.997 -0.002 -0.001
-0.000 0.002 -0.002 0.988 -0.000
0.002 -0.001 -0.001 -0.000 0.997
spin 2
eigenvalues:
0.200 0.200 0.335 0.335 0.384
eigenvectors:
0.161 0.834 0.005 0.000 0.000
0.003 0.000 0.087 0.577 0.333
0.001 0.002 0.260 0.403 0.333
0.834 0.161 0.000 0.005 0.000
0.001 0.003 0.648 0.016 0.333
occupations:
0.201 -0.004 -0.004 -0.000 -0.008
-0.004 0.351 0.016 -0.007 -0.016
-0.004 0.016 0.351 0.007 -0.016
-0.000 -0.007 0.007 0.201 -0.000
-0.008 -0.016 -0.016 -0.000 0.351
atomic mag. moment = 3.512419
atom 4 Tr[ns(na)] (up, down, total) = 1.45945 4.96665 6.42610
spin 1
eigenvalues:
0.200 0.200 0.337 0.337 0.385
eigenvectors:
0.250 0.745 0.005 0.000 0.000
0.003 0.000 0.086 0.578 0.333
0.001 0.003 0.262 0.401 0.333
0.745 0.250 0.000 0.005 0.000
0.001 0.003 0.647 0.016 0.333
occupations:
0.201 -0.004 -0.004 -0.000 -0.008
-0.004 0.353 0.016 -0.007 -0.016
-0.004 0.016 0.353 0.007 -0.016
-0.000 -0.007 0.007 0.201 -0.000
-0.008 -0.016 -0.016 -0.000 0.353
spin 2
eigenvalues:
0.987 0.987 0.997 0.997 0.998
eigenvectors:
0.061 0.858 0.060 0.022 0.000
0.051 0.004 0.469 0.143 0.333
0.027 0.027 0.000 0.612 0.333
0.858 0.061 0.022 0.060 0.000
0.004 0.051 0.449 0.163 0.333
occupations:
0.988 0.001 0.001 -0.000 0.002
0.001 0.997 0.001 0.002 -0.001
0.001 0.001 0.997 -0.002 -0.001
-0.000 0.002 -0.002 0.988 -0.000
0.002 -0.001 -0.001 -0.000 0.997
atomic mag. moment = -3.507205
N of occupied +U levels = 12.848397
--- exit write_ns ---
total cpu time spent up to now is 1.7 secs
total energy = -174.40791890 Ry
Harris-Foulkes estimate = -175.24171504 Ry
estimated scf accuracy < 1.85104395 Ry
total magnetization = 0.01 Bohr mag/cell
absolute magnetization = 7.80 Bohr mag/cell
iteration # 2 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 6.61E-03, avg # of iterations = 2.1
total cpu time spent up to now is 2.2 secs
total energy = -174.79860891 Ry
Harris-Foulkes estimate = -174.82815186 Ry
estimated scf accuracy < 0.11196379 Ry
total magnetization = -0.02 Bohr mag/cell
absolute magnetization = 6.82 Bohr mag/cell
iteration # 3 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 4.00E-04, avg # of iterations = 3.0
total cpu time spent up to now is 2.8 secs
total energy = -174.81612121 Ry
Harris-Foulkes estimate = -174.81839614 Ry
estimated scf accuracy < 0.02908730 Ry
total magnetization = 0.16 Bohr mag/cell
absolute magnetization = 7.06 Bohr mag/cell
iteration # 4 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.04E-04, avg # of iterations = 1.8
total cpu time spent up to now is 3.3 secs
total energy = -174.81685953 Ry
Harris-Foulkes estimate = -174.82796741 Ry
estimated scf accuracy < 0.22375621 Ry
total magnetization = -0.76 Bohr mag/cell
absolute magnetization = 7.01 Bohr mag/cell
iteration # 5 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.04E-04, avg # of iterations = 1.2
total cpu time spent up to now is 3.8 secs
total energy = -174.82261265 Ry
Harris-Foulkes estimate = -174.82315504 Ry
estimated scf accuracy < 0.00571494 Ry
total magnetization = -0.10 Bohr mag/cell
absolute magnetization = 7.06 Bohr mag/cell
iteration # 6 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 2.04E-05, avg # of iterations = 2.0
total cpu time spent up to now is 4.3 secs
total energy = -174.82313972 Ry
Harris-Foulkes estimate = -174.82308954 Ry
estimated scf accuracy < 0.00095957 Ry
total magnetization = 0.05 Bohr mag/cell
absolute magnetization = 7.08 Bohr mag/cell
iteration # 7 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.43E-06, avg # of iterations = 2.5
total cpu time spent up to now is 4.8 secs
total energy = -174.82326178 Ry
Harris-Foulkes estimate = -174.82332511 Ry
estimated scf accuracy < 0.00167207 Ry
total magnetization = -0.07 Bohr mag/cell
absolute magnetization = 7.09 Bohr mag/cell
iteration # 8 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 3.43E-06, avg # of iterations = 1.0
total cpu time spent up to now is 5.7 secs
total energy = -174.82331617 Ry
Harris-Foulkes estimate = -174.82330415 Ry
estimated scf accuracy < 0.00004191 Ry
total magnetization = -0.01 Bohr mag/cell
absolute magnetization = 7.09 Bohr mag/cell
iteration # 9 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.50E-07, avg # of iterations = 3.6
total cpu time spent up to now is 6.8 secs
total energy = -174.82332713 Ry
Harris-Foulkes estimate = -174.82333511 Ry
estimated scf accuracy < 0.00018579 Ry
total magnetization = -0.02 Bohr mag/cell
absolute magnetization = 7.10 Bohr mag/cell
iteration # 10 ecut= 30.00 Ry beta=0.30
Davidson diagonalization with overlap
ethr = 1.50E-07, avg # of iterations = 1.0
Magnetic moment per site:
atom: 1 charge: 5.8164 magn: -0.0000 constr: 0.0000
atom: 2 charge: 5.8164 magn: -0.0000 constr: 0.0000
atom: 3 charge: 5.7018 magn: 3.2844 constr: 0.0000
atom: 4 charge: 5.7012 magn: -3.2846 constr: 0.0000
total cpu time spent up to now is 7.3 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 2) = 0.00000001
alpha( 2) = 0.00000000
U( 3) = 0.00000001
alpha( 3) = 0.00000000
atom 3 Tr[ns(na)] (up, down, total) = 4.97125 1.96713 6.93839
spin 1
eigenvalues:
0.986 0.986 1.000 1.000 1.000
eigenvectors:
0.068 0.909 0.022 0.001 0.000
0.014 0.001 0.275 0.377 0.333
0.007 0.008 0.073 0.579 0.333
0.909 0.068 0.001 0.022 0.000
0.001 0.014 0.630 0.022 0.333
occupations:
0.986 0.001 0.001 -0.000 0.002
0.001 1.000 0.000 0.001 -0.000
0.001 0.000 1.000 -0.001 -0.000
-0.000 0.001 -0.001 0.986 -0.000
0.002 -0.000 -0.000 -0.000 1.000
spin 2
eigenvalues:
0.330 0.330 0.435 0.435 0.436
eigenvectors:
0.222 0.640 0.115 0.023 0.000
0.092 0.000 0.006 0.568 0.333
0.022 0.070 0.377 0.197 0.333
0.640 0.222 0.023 0.115 0.000
0.024 0.069 0.479 0.096 0.333
occupations:
0.345 -0.015 -0.015 -0.000 -0.030
-0.015 0.426 0.005 -0.026 -0.005
-0.015 0.005 0.426 0.026 -0.005
-0.000 -0.026 0.026 0.345 -0.000
-0.030 -0.005 -0.005 -0.000 0.426
atomic mag. moment = 3.004117
atom 4 Tr[ns(na)] (up, down, total) = 1.96680 4.97125 6.93805
spin 1
eigenvalues:
0.330 0.330 0.435 0.435 0.436
eigenvectors:
0.294 0.567 0.118 0.020 0.000
0.091 0.001 0.010 0.565 0.333
0.016 0.077 0.362 0.212 0.333
0.567 0.294 0.020 0.118 0.000
0.032 0.061 0.490 0.085 0.333
occupations:
0.345 -0.015 -0.015 -0.000 -0.030
-0.015 0.426 0.005 -0.026 -0.005
-0.015 0.005 0.426 0.026 -0.005
-0.000 -0.026 0.026 0.345 -0.000
-0.030 -0.005 -0.005 -0.000 0.426
spin 2
eigenvalues:
0.986 0.986 1.000 1.000 1.000
eigenvectors:
0.063 0.914 0.022 0.001 0.000
0.014 0.001 0.280 0.371 0.333
0.008 0.007 0.069 0.582 0.333
0.914 0.063 0.001 0.022 0.000
0.001 0.014 0.628 0.024 0.333
occupations:
0.986 0.001 0.001 -0.000 0.002
0.001 1.000 0.000 0.001 -0.000
0.001 0.000 1.000 -0.001 -0.000
-0.000 0.001 -0.001 0.986 -0.000
0.002 -0.000 -0.000 -0.000 1.000
atomic mag. moment = -3.004455
N of occupied +U levels = 13.876437
--- exit write_ns ---
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.9514 -7.7447 2.7541 5.1259 5.1259 7.5787 7.6015 7.6015
7.7676 7.7676 8.0667 8.9339 8.9339 11.0562 11.0562 11.2573
11.5027 12.8912 12.8912 15.3701
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-7.7689 -7.7495 3.6511 3.9142 4.7733 5.3292 5.3826 6.0717
7.7193 8.2344 8.6420 9.6355 9.8370 10.4290 11.6982 11.8233
12.5997 12.6273 17.2951 17.6037
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.7601 -7.7485 2.7900 4.0533 5.1676 5.1899 6.4340 6.4462
7.1534 8.2228 8.5534 9.3790 9.6025 10.7250 11.7085 11.8171
13.0232 13.0931 15.3289 16.7005
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.4128 -8.3788 4.4380 4.8308 5.5325 5.5325 6.5051 6.5051
7.8383 7.8383 8.3014 9.9291 9.9291 10.9597 10.9722 10.9722
12.4940 12.4940 13.9947 14.2643
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 731 PWs) bands (ev):
-8.9516 -7.7449 2.7541 5.1259 5.1259 7.5786 7.6013 7.6013
7.7682 7.7682 8.0672 8.9343 8.9343 11.0562 11.0562 11.2570
11.5026 12.8910 12.8910 15.3701
k =-0.7500 0.2500 0.2500 ( 764 PWs) bands (ev):
-7.7690 -7.7497 3.6510 3.9141 4.7734 5.3291 5.3827 6.0715
7.7199 8.2350 8.6425 9.6360 9.8375 10.4289 11.6981 11.8230
12.5994 12.6269 17.2951 17.6035
k =-0.5000-0.5000 0.5000 ( 780 PWs) bands (ev):
-7.7602 -7.7486 2.7899 4.0532 5.1677 5.1900 6.4338 6.4460
7.1539 8.2234 8.5539 9.3794 9.6029 10.7250 11.7084 11.8168
13.0229 13.0929 15.3289 16.7006
k =-0.2500-0.2500-0.2500 ( 748 PWs) bands (ev):
-8.4130 -8.3789 4.4379 4.8308 5.5326 5.5326 6.5050 6.5050
7.8390 7.8390 8.3019 9.9294 9.9294 10.9594 10.9721 10.9721
12.4937 12.4937 13.9943 14.2645
the Fermi energy is 10.9914 ev
! total energy = -174.82333199 Ry
Harris-Foulkes estimate = -174.82333185 Ry
estimated scf accuracy < 0.00000030 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.56270642 Ry
hartree contribution = 27.86061545 Ry
xc contribution = -65.73636079 Ry
ewald contribution = -137.50929535 Ry
Hubbard energy = 0.00000000 Ry
smearing contrib. (-TS) = -0.00099772 Ry
total magnetization = -0.00 Bohr mag/cell
absolute magnetization = 7.10 Bohr mag/cell
convergence has been achieved in 10 iterations
Forces acting on atoms (Cartesian axes, Ry/au):
atom 1 type 1 force = 0.00005370 0.00005370 0.00005370
atom 2 type 1 force = -0.00005370 -0.00005370 -0.00005370
atom 3 type 2 force = 0.00000000 0.00000000 0.00000000
atom 4 type 3 force = 0.00000000 0.00000000 -0.00000000
Total force = 0.000132 Total SCF correction = 0.000276
SCF correction compared to forces is large: reduce conv_thr to get better values
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -234.39
-0.00159336 0.00016382 0.00016382 -234.39 24.10 24.10
0.00016382 -0.00159336 0.00016382 24.10 -234.39 24.10
0.00016382 0.00016382 -0.00159336 24.10 24.10 -234.39
Writing output data file feo_af.save
init_run : 0.78s CPU 0.90s WALL ( 1 calls)
electrons : 5.17s CPU 6.20s WALL ( 1 calls)
forces : 0.25s CPU 0.26s WALL ( 1 calls)
stress : 0.83s CPU 0.87s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.14s CPU 0.15s WALL ( 1 calls)
potinit : 0.07s CPU 0.08s WALL ( 1 calls)
Called by electrons:
c_bands : 3.09s CPU 3.89s WALL ( 10 calls)
sum_band : 1.35s CPU 1.50s WALL ( 10 calls)
v_of_rho : 0.28s CPU 0.30s WALL ( 11 calls)
newd : 0.43s CPU 0.49s WALL ( 11 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 10 calls)
Called by c_bands:
init_us_2 : 0.08s CPU 0.05s WALL ( 272 calls)
cegterg : 3.00s CPU 3.81s WALL ( 80 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 80 calls)
addusdens : 0.71s CPU 0.76s WALL ( 10 calls)
Called by *egterg:
h_psi : 2.40s CPU 3.11s WALL ( 254 calls)
s_psi : 0.22s CPU 0.18s WALL ( 342 calls)
g_psi : 0.00s CPU 0.00s WALL ( 166 calls)
cdiaghg : 0.28s CPU 0.30s WALL ( 246 calls)
Called by h_psi:
h_psi:pot : 2.33s CPU 3.01s WALL ( 254 calls)
h_psi:calbec : 0.14s CPU 0.19s WALL ( 254 calls)
vloc_psi : 2.13s CPU 2.69s WALL ( 254 calls)
add_vuspsi : 0.06s CPU 0.12s WALL ( 254 calls)
vhpsi : 0.06s CPU 0.10s WALL ( 254 calls)
General routines
calbec : 0.46s CPU 0.62s WALL ( 2100 calls)
fft : 0.19s CPU 0.25s WALL ( 187 calls)
ffts : 0.02s CPU 0.02s WALL ( 42 calls)
fftw : 2.29s CPU 2.98s WALL ( 9016 calls)
interpolate : 0.08s CPU 0.07s WALL ( 42 calls)
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
Parallel routines
fft_scatter : 0.48s CPU 0.90s WALL ( 9245 calls)
Hubbard U routines
new_ns : 0.01s CPU 0.01s WALL ( 10 calls)
vhpsi : 0.06s CPU 0.10s WALL ( 254 calls)
force_hub : 0.06s CPU 0.06s WALL ( 1 calls)
stres_hub : 0.38s CPU 0.40s WALL ( 1 calls)
PWSCF : 7.31s CPU 8.53s WALL
This run was terminated on: 15:25:42 6Dec2016
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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