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Program PWSCF v.6.1 (svn rev. 13591M) starts on 12Jul2017 at 10:10:31
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
Serial version
Reading input from lda+U_pseudo.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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1225 593 177 32423 10827 1791
bravais-lattice index = 1
lattice parameter (alat) = 7.8500 a.u.
unit-cell volume = 483.7366 (a.u.)^3
number of atoms/cell = 4
number of atomic types = 1
number of electrons = 44.00
number of Kohn-Sham states= 26
kinetic-energy cutoff = 30.0000 Ry
charge density cutoff = 250.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0 0)
celldm(1)= 7.850000 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 1.000000 )
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 1.000000 )
PseudoPot. # 1 for Au read from file:
/home/giannozz/trunk/espresso/test-suite/..//pseudo/Au.pz-rrkjus_aewfc.UPF
MD5 check sum: a6a73ca633fd0b71782ee3cea1e65e2b
Pseudo is Ultrasoft, Zval = 11.0
Generated using "atomic" code by A. Dal Corso (Quantum ESPRESSO distribution)
Using radial grid of 1279 points, 3 beta functions with:
l(1) = 1
l(2) = 2
l(3) = 2
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Au 11.00 196.96600 Au( 1.00)
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
atomic species L U alpha J0 beta
Au 2 4.4000 0.0000 0.0000 0.0000
8 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0400000 0.0000000 0.0000000 )
2 Au tau( 2) = ( 0.0000000 0.5000000 0.5000000 )
3 Au tau( 3) = ( 0.5000000 0.0000000 0.5000000 )
4 Au tau( 4) = ( 0.5000000 0.5000000 0.0000000 )
number of k points= 6 Methfessel-Paxton smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.1250000 0.1250000 0.1250000), wk = 0.2500000
k( 2) = ( 0.1250000 0.1250000 0.3750000), wk = 0.5000000
k( 3) = ( 0.1250000 0.3750000 0.3750000), wk = 0.2500000
k( 4) = ( 0.3750000 0.3750000 0.3750000), wk = 0.2500000
k( 5) = ( 0.3750000 -0.1250000 0.1250000), wk = 0.2500000
k( 6) = ( 0.3750000 -0.3750000 0.1250000), wk = 0.5000000
Dense grid: 32423 G-vectors FFT dimensions: ( 40, 40, 40)
Smooth grid: 10827 G-vectors FFT dimensions: ( 27, 27, 27)
Estimated max dynamical RAM per process > 83.47 MB
Initial potential from superposition of free atoms
starting charge 43.99968, renormalised to 44.00000
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.40000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 10.00000
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
atom 2 Tr[ns(na)] = 10.00000
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
atom 3 Tr[ns(na)] = 10.00000
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
atom 4 Tr[ns(na)] = 10.00000
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
N of occupied +U levels = 40.000000
--- exit write_ns ---
Atomic wfc used for LDA+U Projector are NOT orthogonalized
Starting wfc are 36 randomized atomic wfcs
total cpu time spent up to now is 1.6 secs
per-process dynamical memory: 21.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.5
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.40000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 9.87711
eigenvalues:
0.985 0.985 0.986 0.991 0.992
eigenvectors:
0.000 0.000 0.000 0.750 0.250
0.115 0.885 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.250 0.750
0.885 0.115 0.000 0.000 0.000
occupations:
0.991 -0.000 -0.000 -0.000 0.000
-0.000 0.985 -0.000 0.000 0.000
-0.000 -0.000 0.986 0.000 0.000
-0.000 0.000 0.000 0.992 -0.000
0.000 0.000 0.000 -0.000 0.985
atom 2 Tr[ns(na)] = 9.87605
eigenvalues:
0.984 0.984 0.985 0.992 0.992
eigenvectors:
0.000 0.000 0.000 0.750 0.250
0.110 0.890 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.250 0.750
0.890 0.110 0.000 0.000 0.000
occupations:
0.992 -0.000 -0.000 -0.000 0.000
-0.000 0.984 -0.000 0.000 0.000
-0.000 -0.000 0.985 0.000 0.000
-0.000 0.000 0.000 0.992 -0.000
0.000 0.000 0.000 -0.000 0.984
atom 3 Tr[ns(na)] = 9.87494
eigenvalues:
0.985 0.985 0.985 0.991 0.992
eigenvectors:
0.000 0.000 0.000 0.983 0.017
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 0.017 0.983
1.000 0.000 0.000 0.000 0.000
occupations:
0.991 -0.000 -0.000 -0.000 0.000
-0.000 0.985 -0.000 0.000 0.000
-0.000 -0.000 0.985 0.000 0.000
-0.000 0.000 0.000 0.992 -0.000
0.000 0.000 0.000 -0.000 0.985
atom 4 Tr[ns(na)] = 9.87494
eigenvalues:
0.985 0.985 0.985 0.991 0.992
eigenvectors:
0.000 0.000 0.000 0.370 0.630
1.000 0.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.630 0.370
0.000 1.000 0.000 0.000 0.000
occupations:
0.992 -0.000 -0.000 -0.000 0.000
-0.000 0.985 -0.000 0.000 0.000
-0.000 -0.000 0.985 0.000 0.000
-0.000 0.000 0.000 0.991 -0.000
0.000 0.000 0.000 -0.000 0.985
N of occupied +U levels = 39.503050
--- exit write_ns ---
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 2.95E-04, avg # of iterations = 2.3
total cpu time spent up to now is 3.5 secs
total energy = -267.23410670 Ry
Harris-Foulkes estimate = -267.33942576 Ry
estimated scf accuracy < 0.15313318 Ry
iteration # 2 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.48E-04, avg # of iterations = 2.0
total cpu time spent up to now is 4.8 secs
total energy = -267.27648152 Ry
Harris-Foulkes estimate = -267.29490225 Ry
estimated scf accuracy < 0.03196519 Ry
iteration # 3 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.26E-05, avg # of iterations = 2.0
total cpu time spent up to now is 6.1 secs
total energy = -267.28304902 Ry
Harris-Foulkes estimate = -267.28307386 Ry
estimated scf accuracy < 0.00014491 Ry
iteration # 4 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.29E-07, avg # of iterations = 5.7
total cpu time spent up to now is 7.6 secs
total energy = -267.28306653 Ry
Harris-Foulkes estimate = -267.28310102 Ry
estimated scf accuracy < 0.00007033 Ry
iteration # 5 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.60E-07, avg # of iterations = 2.0
total cpu time spent up to now is 8.8 secs
total energy = -267.28308156 Ry
Harris-Foulkes estimate = -267.28308334 Ry
estimated scf accuracy < 0.00000370 Ry
iteration # 6 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.42E-09, avg # of iterations = 2.0
total cpu time spent up to now is 9.9 secs
total energy = -267.28308242 Ry
Harris-Foulkes estimate = -267.28308253 Ry
estimated scf accuracy < 0.00000023 Ry
iteration # 7 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.21E-10, avg # of iterations = 2.0
total cpu time spent up to now is 11.1 secs
total energy = -267.28308247 Ry
Harris-Foulkes estimate = -267.28308247 Ry
estimated scf accuracy < 3.3E-09 Ry
iteration # 8 ecut= 30.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.40E-12, avg # of iterations = 2.0
total cpu time spent up to now is 12.4 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 1) = 4.40000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 9.91477
eigenvalues:
0.989 0.989 0.990 0.994 0.995
eigenvectors:
0.000 0.000 0.000 0.750 0.250
0.121 0.879 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.250 0.750
0.879 0.121 0.000 0.000 0.000
occupations:
0.994 -0.000 -0.000 -0.000 0.000
-0.000 0.989 -0.000 0.000 0.000
-0.000 -0.000 0.990 0.000 0.000
-0.000 0.000 0.000 0.995 -0.000
0.000 0.000 0.000 -0.000 0.989
atom 2 Tr[ns(na)] = 9.91461
eigenvalues:
0.989 0.989 0.990 0.994 0.995
eigenvectors:
0.000 0.000 0.000 0.750 0.250
0.116 0.884 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.250 0.750
0.884 0.116 0.000 0.000 0.000
occupations:
0.995 -0.000 -0.000 -0.000 0.000
-0.000 0.989 -0.000 0.000 0.000
-0.000 -0.000 0.990 0.000 0.000
-0.000 0.000 0.000 0.995 -0.000
0.000 0.000 0.000 -0.000 0.989
atom 3 Tr[ns(na)] = 9.91401
eigenvalues:
0.989 0.989 0.990 0.994 0.995
eigenvectors:
0.000 0.000 0.000 0.980 0.020
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 0.020 0.980
1.000 0.000 0.000 0.000 0.000
occupations:
0.994 -0.000 -0.000 -0.000 0.000
-0.000 0.989 -0.000 0.000 0.000
-0.000 -0.000 0.990 0.000 0.000
-0.000 0.000 0.000 0.995 -0.000
0.000 0.000 0.000 -0.000 0.989
atom 4 Tr[ns(na)] = 9.91401
eigenvalues:
0.989 0.989 0.990 0.994 0.995
eigenvectors:
0.000 0.000 0.000 0.382 0.618
1.000 0.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.618 0.382
0.000 1.000 0.000 0.000 0.000
occupations:
0.994 -0.000 -0.000 -0.000 0.000
-0.000 0.989 -0.000 0.000 0.000
-0.000 -0.000 0.990 0.000 0.000
-0.000 0.000 0.000 0.994 -0.000
0.000 0.000 0.000 -0.000 0.989
N of occupied +U levels = 39.657409
--- exit write_ns ---
k = 0.1250 0.1250 0.1250 ( 1334 PWs) bands (ev):
5.3113 5.3612 5.3729 5.4771 5.7515 5.8218 5.8680 7.8516
8.1447 8.2009 9.5346 9.6281 10.1214 10.2672 10.2829 10.4821
10.5450 10.6341 11.2060 11.2160 11.2270 15.3876 15.4825 15.5868
20.7807 20.8160
k = 0.1250 0.1250 0.3750 ( 1344 PWs) bands (ev):
6.0455 6.1146 6.1904 6.2516 6.4852 6.6990 6.8138 7.3890
8.1560 8.3397 8.4652 8.6948 8.9847 9.5184 9.6945 9.8648
9.8866 10.1846 10.8288 11.0850 11.1181 12.0071 17.3552 17.4256
19.4677 19.5732
k = 0.1250 0.3750 0.3750 ( 1342 PWs) bands (ev):
6.0827 6.2982 6.3290 6.3509 7.3023 7.3407 7.3782 7.8688
7.9484 7.9802 8.3999 8.4938 8.5738 9.0005 9.1917 9.2313
9.7114 10.5300 10.5346 10.6544 11.5220 13.9271 13.9397 16.1961
19.0883 21.2127
k = 0.3750 0.3750 0.3750 ( 1355 PWs) bands (ev):
5.2308 5.4336 5.4614 5.4736 7.5657 7.5950 7.6598 8.0019
8.0832 8.2411 8.3139 8.3587 9.4554 9.6397 9.7227 10.6161
10.6521 11.0111 11.0247 11.0675 11.2490 14.5774 14.6488 14.6720
17.7481 17.8605
k = 0.3750-0.1250 0.1250 ( 1344 PWs) bands (ev):
6.0296 6.1665 6.1838 6.2007 6.4908 6.7289 6.7448 7.4423
8.2635 8.3018 8.4842 8.6581 9.0162 9.5191 9.7134 9.7664
9.8727 10.2106 10.8403 11.0668 11.0831 12.0094 17.3952 17.3954
19.5232 19.5523
k = 0.3750-0.3750 0.1250 ( 1342 PWs) bands (ev):
6.0990 6.2585 6.3152 6.4164 7.2150 7.2949 7.4283 7.8037
7.9234 8.0117 8.3490 8.5072 8.6179 9.1050 9.1782 9.3632
9.6181 10.4204 10.5519 10.7091 11.5301 13.9011 13.9796 16.2218
19.1060 21.2244
the Fermi energy is 14.0613 ev
! total energy = -267.28308247 Ry
Harris-Foulkes estimate = -267.28308247 Ry
estimated scf accuracy < 1.1E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = 24.61553076 Ry
hartree contribution = 32.16024076 Ry
xc contribution = -41.73654278 Ry
ewald contribution = -282.37541522 Ry
Hubbard energy = 0.05488148 Ry
smearing contrib. (-TS) = -0.00177747 Ry
convergence has been achieved in 8 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.02862774 0.00000000 0.00000000
atom 2 type 1 force = -0.00685406 0.00000000 0.00000000
atom 3 type 1 force = 0.01774090 0.00000000 0.00000000
atom 4 type 1 force = 0.01774090 0.00000000 0.00000000
Total force = 0.038678 Total SCF correction = 0.000017
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -75.50
-0.00051474 0.00000000 0.00000000 -75.72 0.00 0.00
0.00000000 -0.00051251 0.00000000 0.00 -75.39 0.00
0.00000000 0.00000000 -0.00051251 0.00 0.00 -75.39
Writing output data file pwscf.save
init_run : 1.34s CPU 1.39s WALL ( 1 calls)
electrons : 10.39s CPU 10.80s WALL ( 1 calls)
forces : 0.71s CPU 0.73s WALL ( 1 calls)
stress : 2.76s CPU 2.81s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.47s CPU 0.48s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 7.44s CPU 7.49s WALL ( 9 calls)
sum_band : 2.02s CPU 2.21s WALL ( 9 calls)
v_of_rho : 0.10s CPU 0.10s WALL ( 9 calls)
newd : 0.86s CPU 1.04s WALL ( 9 calls)
mix_rho : 0.04s CPU 0.05s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.13s CPU 0.15s WALL ( 192 calls)
cegterg : 7.24s CPU 7.28s WALL ( 54 calls)
Called by sum_band:
sum_band:bec : 0.01s CPU 0.00s WALL ( 54 calls)
addusdens : 0.92s CPU 1.12s WALL ( 9 calls)
Called by *egterg:
h_psi : 4.81s CPU 4.84s WALL ( 195 calls)
s_psi : 0.69s CPU 0.74s WALL ( 261 calls)
g_psi : 0.02s CPU 0.03s WALL ( 135 calls)
cdiaghg : 0.44s CPU 0.41s WALL ( 183 calls)
Called by h_psi:
h_psi:pot : 4.36s CPU 4.39s WALL ( 195 calls)
h_psi:calbec : 0.62s CPU 0.60s WALL ( 195 calls)
vloc_psi : 3.23s CPU 3.29s WALL ( 195 calls)
add_vuspsi : 0.51s CPU 0.50s WALL ( 195 calls)
vhpsi : 0.43s CPU 0.42s WALL ( 195 calls)
General routines
calbec : 2.45s CPU 2.42s WALL ( 1572 calls)
fft : 0.17s CPU 0.16s WALL ( 86 calls)
ffts : 0.01s CPU 0.01s WALL ( 18 calls)
fftw : 3.33s CPU 3.44s WALL ( 9188 calls)
interpolate : 0.04s CPU 0.05s WALL ( 18 calls)
davcio : 0.00s CPU 0.00s WALL ( 6 calls)
Hubbard U routines
new_ns : 0.10s CPU 0.09s WALL ( 9 calls)
vhpsi : 0.43s CPU 0.42s WALL ( 195 calls)
force_hub : 0.28s CPU 0.28s WALL ( 1 calls)
stres_hub : 1.70s CPU 1.70s WALL ( 1 calls)
PWSCF : 15.47s CPU 16.00s WALL
This run was terminated on: 10:10:47 12Jul2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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