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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:47:51
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= 12 Marzari-Vanderbilt smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 0.1666667
k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 0.1666667
k( 3) = ( 0.2500000 0.2500000 0.3296414), wk = 0.1666667
k( 4) = ( 0.2500000 0.2500000 0.4614979), wk = 0.1666667
k( 5) = ( 0.2500000 0.2500000 0.5933544), wk = 0.1666667
k( 6) = ( 0.2500000 0.2500000 0.7252110), wk = 0.1666667
k( 7) = ( 0.2500000 0.2500000 0.8570675), wk = 0.1666667
k( 8) = ( 0.2500000 0.2500000 0.9889241), wk = 0.1666667
k( 9) = ( 0.2500000 0.2500000 1.1207806), wk = 0.1666667
k( 10) = ( 0.2500000 0.2500000 1.2526371), wk = 0.1666667
k( 11) = ( 0.2500000 0.2500000 1.3844937), wk = 0.1666667
k( 12) = ( 0.2500000 0.2500000 1.5163502), wk = 0.1666667
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 > 25.78MB
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: 60.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 5.8
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 1 Tr[ns(na)] = 8.91275
eigenvalues:
0.870 0.896 0.896 0.897 0.897
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.433 0.567 0.000 0.000
0.000 0.567 0.433 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:
0.870 -0.000 0.000 0.000 0.000
-0.000 0.896 -0.000 0.000 0.000
0.000 -0.000 0.896 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 = 8.912748
--- exit write_ns ---
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 1.09E-04, avg # of iterations = 5.3
negative rho (up, down): 1.136E-05 0.000E+00
total cpu time spent up to now is 1.9 secs
total energy = -66.53123990 Ry
Harris-Foulkes estimate = -66.52436614 Ry
estimated scf accuracy < 0.01200093 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.09E-04, avg # of iterations = 2.0
negative rho (up, down): 1.502E-05 0.000E+00
total cpu time spent up to now is 2.4 secs
total energy = -66.53538617 Ry
Harris-Foulkes estimate = -66.53569510 Ry
estimated scf accuracy < 0.00112942 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.03E-05, avg # of iterations = 2.5
negative rho (up, down): 1.643E-05 0.000E+00
total cpu time spent up to now is 2.9 secs
total energy = -66.53547568 Ry
Harris-Foulkes estimate = -66.53542906 Ry
estimated scf accuracy < 0.00011541 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.05E-06, avg # of iterations = 3.3
negative rho (up, down): 1.664E-05 0.000E+00
total cpu time spent up to now is 3.4 secs
total energy = -66.53549154 Ry
Harris-Foulkes estimate = -66.53549131 Ry
estimated scf accuracy < 0.00003039 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.76E-07, avg # of iterations = 2.0
negative rho (up, down): 1.686E-05 0.000E+00
total cpu time spent up to now is 3.9 secs
total energy = -66.53549547 Ry
Harris-Foulkes estimate = -66.53550306 Ry
estimated scf accuracy < 0.00001778 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.62E-07, avg # of iterations = 1.6
negative rho (up, down): 1.690E-05 0.000E+00
total cpu time spent up to now is 4.3 secs
total energy = -66.53549894 Ry
Harris-Foulkes estimate = -66.53549880 Ry
estimated scf accuracy < 0.00000029 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.62E-09, avg # of iterations = 2.0
negative rho (up, down): 1.704E-05 0.000E+00
total cpu time spent up to now is 4.7 secs
total energy = -66.53549904 Ry
Harris-Foulkes estimate = -66.53549900 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 8 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 7.22E-10, avg # of iterations = 2.0
negative rho (up, down): 1.702E-05 0.000E+00
total cpu time spent up to now is 5.2 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)] = 8.74039
eigenvalues:
0.845 0.881 0.881 0.882 0.882
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.476 0.524 0.000 0.000
0.000 0.524 0.476 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.845 -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 -0.000
0.000 0.000 0.000 -0.000 0.882
N of occupied +U levels = 8.740385
--- exit write_ns ---
k = 0.2500 0.2500 0.0659 ( 2253 PWs) bands (ev):
-10.0929 -6.4707 -6.4705 -5.5984 -4.8433 -4.8429 -0.2622 -0.2425
2.4223 3.2944
k = 0.2500 0.2500 0.1978 ( 2252 PWs) bands (ev):
-9.9120 -6.4500 -6.4499 -5.5443 -5.0124 -5.0123 -0.1031 -0.0815
2.5137 3.3744
k = 0.2500 0.2500 0.3296 ( 2255 PWs) bands (ev):
-9.5553 -6.4102 -6.4098 -5.4360 -5.3138 -5.3136 0.1870 0.2122
2.6949 3.5343
k = 0.2500 0.2500 0.4615 ( 2250 PWs) bands (ev):
-9.0342 -6.3528 -6.3526 -5.6966 -5.6964 -5.2720 0.5739 0.6043
2.9629 3.7742
k = 0.2500 0.2500 0.5934 ( 2248 PWs) bands (ev):
-8.3690 -6.2819 -6.2816 -6.1163 -6.1160 -5.0476 1.0340 1.0704
3.3142 4.0942
k = 0.2500 0.2500 0.7252 ( 2231 PWs) bands (ev):
-7.5950 -6.5377 -6.5376 -6.2016 -6.2013 -4.7479 1.5552 1.5980
3.7455 4.4947
k = 0.2500 0.2500 0.8571 ( 2241 PWs) bands (ev):
-6.9363 -6.9362 -6.7803 -6.1174 -6.1173 -4.3334 2.1333 2.1818
4.2540 4.9760
k = 0.2500 0.2500 0.9889 ( 2248 PWs) bands (ev):
-7.2927 -7.2927 -6.0351 -6.0350 -6.0346 -3.7256 2.7666 2.8194
4.8375 5.5385
k = 0.2500 0.2500 1.1208 ( 2258 PWs) bands (ev):
-7.5928 -7.5927 -5.9603 -5.9601 -5.4702 -2.8534 3.4525 3.5071
5.4928 6.1830
k = 0.2500 0.2500 1.2526 ( 2258 PWs) bands (ev):
-7.8261 -7.8260 -5.8983 -5.8982 -5.0996 -1.7533 4.1808 4.2333
5.6814 6.2147
k = 0.2500 0.2500 1.3845 ( 2259 PWs) bands (ev):
-7.9857 -7.9856 -5.8540 -5.8538 -4.8773 -0.5470 4.3038 4.9196
4.9597 6.9480
k = 0.2500 0.2500 1.5164 ( 2268 PWs) bands (ev):
-8.0668 -8.0667 -5.8312 -5.8308 -4.7717 0.5165 3.1724 5.5145
5.5363 7.3539
the Fermi energy is -4.6698 ev
! total energy = -66.53549906 Ry
Harris-Foulkes estimate = -66.53549906 Ry
estimated scf accuracy < 4.9E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -93.67358582 Ry
hartree contribution = 51.34063735 Ry
xc contribution = -10.31249792 Ry
ewald contribution = -14.01207428 Ry
Hubbard energy = 0.12114168 Ry
smearing contrib. (-TS) = 0.00087992 Ry
convergence has been achieved in 8 iterations
Writing output data file AuwireU.save
init_run : 0.73s CPU 0.76s WALL ( 1 calls)
electrons : 4.05s CPU 4.30s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.10s CPU 0.11s WALL ( 1 calls)
potinit : 0.03s CPU 0.04s WALL ( 1 calls)
Called by electrons:
c_bands : 2.58s CPU 2.60s WALL ( 9 calls)
sum_band : 1.07s CPU 1.19s WALL ( 9 calls)
v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls)
newd : 0.34s CPU 0.45s WALL ( 9 calls)
mix_rho : 0.03s CPU 0.04s WALL ( 9 calls)
Called by c_bands:
init_us_2 : 0.15s CPU 0.15s WALL ( 336 calls)
cegterg : 2.32s CPU 2.34s WALL ( 108 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 108 calls)
addusdens : 0.42s CPU 0.55s WALL ( 9 calls)
Called by *egterg:
h_psi : 2.00s CPU 2.01s WALL ( 439 calls)
s_psi : 0.04s CPU 0.04s WALL ( 439 calls)
g_psi : 0.03s CPU 0.03s WALL ( 319 calls)
cdiaghg : 0.08s CPU 0.08s WALL ( 415 calls)
Called by h_psi:
h_psi:pot : 1.98s CPU 1.99s WALL ( 439 calls)
h_psi:calbec : 0.04s CPU 0.04s WALL ( 439 calls)
vloc_psi : 1.89s CPU 1.90s WALL ( 439 calls)
add_vuspsi : 0.04s CPU 0.04s WALL ( 439 calls)
General routines
calbec : 0.07s CPU 0.07s WALL ( 655 calls)
fft : 0.06s CPU 0.06s WALL ( 80 calls)
ffts : 0.00s CPU 0.01s WALL ( 18 calls)
fftw : 1.93s CPU 1.90s WALL ( 6650 calls)
interpolate : 0.02s CPU 0.03s WALL ( 18 calls)
davcio : 0.00s CPU 0.00s WALL ( 12 calls)
Parallel routines
fft_scatter : 0.34s CPU 0.34s WALL ( 6748 calls)
Hubbard U routines
new_ns : 0.07s CPU 0.07s WALL ( 9 calls)
PWSCF : 4.94s CPU 5.24s WALL
This run was terminated on: 20:47:56 18Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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