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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:43:20
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 1 processors
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
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2701 1789 577 33063 17971 3265
bravais-lattice index = 6
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 1066.5000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 11.00
number of Kohn-Sham states= 10
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 150.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.6000
number of iterations used = 8 plain mixing
Exchange-correlation = LDA ( 1 1 0 0 0 0)
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 0.316000
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 0.316000 )
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 3.164557 )
PseudoPot. # 1 for Au read from file:
/scratch/scitas/nvarini/espresso_trunk_svn/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 3.0000 0.0000 0.0000 0.0000
16 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Au tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 13 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0800000
k( 2) = ( 0.0000000 0.0000000 0.1265823), wk = 0.1600000
k( 3) = ( 0.0000000 0.0000000 0.2531646), wk = 0.1600000
k( 4) = ( 0.0000000 0.0000000 0.3797468), wk = 0.1600000
k( 5) = ( 0.0000000 0.0000000 0.5063291), wk = 0.1600000
k( 6) = ( 0.0000000 0.0000000 0.6329114), wk = 0.1600000
k( 7) = ( 0.0000000 0.0000000 0.7594937), wk = 0.1600000
k( 8) = ( 0.0000000 0.0000000 0.8860759), wk = 0.1600000
k( 9) = ( 0.0000000 0.0000000 1.0126582), wk = 0.1600000
k( 10) = ( 0.0000000 0.0000000 1.1392405), wk = 0.1600000
k( 11) = ( 0.0000000 0.0000000 1.2658228), wk = 0.1600000
k( 12) = ( 0.0000000 0.0000000 1.3924051), wk = 0.1600000
k( 13) = ( 0.0000000 0.0000000 1.5189873), wk = 0.1600000
Dense grid: 33063 G-vectors FFT dimensions: ( 60, 60, 20)
Smooth grid: 17971 G-vectors FFT dimensions: ( 48, 48, 15)
Estimated max dynamical RAM per process > 26.13MB
Initial potential from superposition of free atoms
starting charge 10.99992, renormalised to 11.00000
negative rho (up, down): 8.095E-06 0.000E+00
Number of +U iterations with fixed ns = 0
Starting occupations:
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
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
N of occupied +U levels = 10.000000
--- exit write_ns ---
Beta functions used for LDA+U Projector
Starting wfc are 9 randomized atomic wfcs + 1 random wfc
total cpu time spent up to now is 0.9 secs
per-process dynamical memory: 60.1 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.92359
eigenvalues:
0.870 0.897 0.897 0.899 0.899
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.393 0.607
0.000 0.000 0.000 0.607 0.393
0.000 1.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
occupations:
0.870 -0.000 0.000 0.000 0.000
-0.000 0.899 -0.000 0.000 0.000
0.000 -0.000 0.899 0.000 0.000
0.000 0.000 0.000 0.897 -0.000
0.000 0.000 0.000 -0.000 0.897
N of occupied +U levels = 8.923585
--- exit write_ns ---
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 9.94E-05, avg # of iterations = 3.4
negative rho (up, down): 7.503E-06 0.000E+00
total cpu time spent up to now is 2.0 secs
total energy = -66.53185731 Ry
Harris-Foulkes estimate = -66.52460310 Ry
estimated scf accuracy < 0.01106104 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.01E-04, avg # of iterations = 2.0
negative rho (up, down): 8.381E-06 0.000E+00
total cpu time spent up to now is 2.5 secs
total energy = -66.53576205 Ry
Harris-Foulkes estimate = -66.53576184 Ry
estimated scf accuracy < 0.00081146 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 7.38E-06, avg # of iterations = 2.3
negative rho (up, down): 7.710E-06 0.000E+00
total cpu time spent up to now is 3.0 secs
total energy = -66.53576197 Ry
Harris-Foulkes estimate = -66.53576598 Ry
estimated scf accuracy < 0.00012221 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.11E-06, avg # of iterations = 2.6
negative rho (up, down): 7.770E-06 0.000E+00
total cpu time spent up to now is 3.5 secs
total energy = -66.53579237 Ry
Harris-Foulkes estimate = -66.53581133 Ry
estimated scf accuracy < 0.00008965 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 8.15E-07, avg # of iterations = 1.0
negative rho (up, down): 8.043E-06 0.000E+00
total cpu time spent up to now is 4.0 secs
total energy = -66.53579788 Ry
Harris-Foulkes estimate = -66.53579842 Ry
estimated scf accuracy < 0.00001467 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.33E-07, avg # of iterations = 2.0
negative rho (up, down): 7.936E-06 0.000E+00
total cpu time spent up to now is 4.5 secs
total energy = -66.53579994 Ry
Harris-Foulkes estimate = -66.53579997 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 7.68E-10, avg # of iterations = 2.0
negative rho (up, down): 7.900E-06 0.000E+00
total cpu time spent up to now is 5.0 secs
total energy = -66.53579994 Ry
Harris-Foulkes estimate = -66.53580001 Ry
estimated scf accuracy < 0.00000022 Ry
iteration # 8 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 7.68E-10, avg # of iterations = 2.0
negative rho (up, down): 7.893E-06 0.000E+00
total cpu time spent up to now is 5.5 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.74678
eigenvalues:
0.848 0.881 0.881 0.881 0.882
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.497 0.503 0.000 0.000
0.000 0.503 0.497 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:
0.848 -0.000 0.000 0.000 0.000
-0.000 0.881 -0.000 0.000 0.000
0.000 -0.000 0.881 0.000 0.000
0.000 0.000 0.000 0.881 -0.000
0.000 0.000 0.000 -0.000 0.882
N of occupied +U levels = 8.746778
--- exit write_ns ---
k = 0.0000 0.0000 0.0000 ( 2267 PWs) bands (ev):
-10.1167 -6.4730 -6.4725 -5.6176 -4.8172 -4.8172 -0.1583 -0.1583
1.7481 3.0088
k = 0.0000 0.0000 0.1266 ( 2255 PWs) bands (ev):
-10.0328 -6.4634 -6.4629 -5.5926 -4.8976 -4.8976 -0.0796 -0.0796
1.7849 3.0455
k = 0.0000 0.0000 0.2532 ( 2239 PWs) bands (ev):
-9.7839 -6.4348 -6.4344 -5.5176 -5.1215 -5.1215 0.1424 0.1424
1.8953 3.1554
k = 0.0000 0.0000 0.3797 ( 2227 PWs) bands (ev):
-9.3763 -6.3889 -6.3886 -5.4482 -5.4482 -5.3922 0.4764 0.4764
2.0793 3.3388
k = 0.0000 0.0000 0.5063 ( 2227 PWs) bands (ev):
-8.8235 -6.3287 -6.3282 -5.8334 -5.8334 -5.2146 0.8933 0.8933
2.3373 3.5955
k = 0.0000 0.0000 0.6329 ( 2227 PWs) bands (ev):
-8.1463 -6.2578 -6.2570 -6.2403 -6.2403 -4.9781 1.3740 1.3740
2.6695 3.9257
k = 0.0000 0.0000 0.7595 ( 2244 PWs) bands (ev):
-7.3842 -6.6423 -6.6423 -6.1791 -6.1786 -4.6646 1.9085 1.9085
3.0767 4.3295
k = 0.0000 0.0000 0.8861 ( 2256 PWs) bands (ev):
-7.0170 -7.0170 -6.6062 -6.0984 -6.0979 -4.2301 2.4921 2.4921
3.5598 4.8070
k = 0.0000 0.0000 1.0127 ( 2252 PWs) bands (ev):
-7.3490 -7.3490 -6.0203 -6.0193 -5.9193 -3.5984 3.1213 3.1213
4.1205 5.3583
k = 0.0000 0.0000 1.1392 ( 2244 PWs) bands (ev):
-7.6274 -7.6274 -5.9496 -5.9482 -5.4097 -2.7196 3.7904 3.7904
4.7602 5.9835
k = 0.0000 0.0000 1.2658 ( 2252 PWs) bands (ev):
-7.8435 -7.8435 -5.8920 -5.8905 -5.0743 -1.6438 4.4843 4.4843
5.4172 5.5842
k = 0.0000 0.0000 1.3924 ( 2240 PWs) bands (ev):
-7.9905 -7.9905 -5.8514 -5.8491 -4.8706 -0.4844 4.2017 5.1580
5.1580 6.2997
k = 0.0000 0.0000 1.5190 ( 2240 PWs) bands (ev):
-8.0648 -8.0648 -5.8301 -5.8273 -4.7742 0.5214 3.1359 5.6619
5.6619 7.1837
the Fermi energy is -4.6504 ev
! total energy = -66.53579997 Ry
Harris-Foulkes estimate = -66.53579997 Ry
estimated scf accuracy < 9.5E-10 Ry
The total energy is the sum of the following terms:
one-electron contribution = -93.67408746 Ry
hartree contribution = 51.34228015 Ry
xc contribution = -10.31341215 Ry
ewald contribution = -14.01207428 Ry
Hubbard energy = 0.12065044 Ry
smearing contrib. (-TS) = 0.00084333 Ry
convergence has been achieved in 8 iterations
Writing output data file AuwireU.save
init_run : 0.74s CPU 0.77s WALL ( 1 calls)
electrons : 4.33s CPU 4.66s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.11s CPU 0.12s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 2.83s CPU 2.86s WALL ( 9 calls)
sum_band : 1.11s CPU 1.27s WALL ( 9 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls)
newd : 0.33s CPU 0.48s WALL ( 9 calls)
mix_rho : 0.03s CPU 0.04s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.16s CPU 0.16s WALL ( 364 calls)
cegterg : 2.55s CPU 2.58s WALL ( 117 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 117 calls)
addusdens : 0.42s CPU 0.58s WALL ( 9 calls)
Called by *egterg:
h_psi : 2.19s CPU 2.22s WALL ( 443 calls)
s_psi : 0.04s CPU 0.04s WALL ( 443 calls)
g_psi : 0.03s CPU 0.03s WALL ( 313 calls)
cdiaghg : 0.09s CPU 0.09s WALL ( 417 calls)
Called by h_psi:
h_psi:pot : 2.18s CPU 2.20s WALL ( 443 calls)
h_psi:calbec : 0.04s CPU 0.05s WALL ( 443 calls)
vloc_psi : 2.10s CPU 2.11s WALL ( 443 calls)
add_vuspsi : 0.04s CPU 0.04s WALL ( 443 calls)
General routines
calbec : 0.07s CPU 0.08s WALL ( 677 calls)
fft : 0.06s CPU 0.06s WALL ( 80 calls)
ffts : 0.00s CPU 0.01s WALL ( 18 calls)
fftw : 2.07s CPU 2.09s WALL ( 7338 calls)
interpolate : 0.03s CPU 0.03s WALL ( 18 calls)
davcio : 0.00s CPU 0.02s WALL ( 13 calls)
Parallel routines
fft_scatter : 0.35s CPU 0.37s WALL ( 7436 calls)
Hubbard U routines
new_ns : 0.07s CPU 0.07s WALL ( 9 calls)
PWSCF : 5.21s CPU 5.92s WALL
This run was terminated on: 20:43:26 18Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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