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Program PWSCF v.5.0.2 (svn rev. 9398) starts on 24Oct2012 at 11: 5:17
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.php
Serial version
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
Waiting for input...
Reading input from standard input
file C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 2701 1789 481 198643 107943 14943
bravais-lattice index = 6
lattice parameter (alat) = 15.0000 a.u.
unit-cell volume = 6399.0000 (a.u.)^3
number of atoms/cell = 8
number of atomic types = 3
number of electrons = 76.00
number of Kohn-Sham states= 46
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 = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 15.000000 celldm(2)= 0.000000 celldm(3)= 1.896000
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 1.896000 )
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 0.527426 )
PseudoPot. # 1 for Au read from file:
/home/sclauzero/Codes/espresso/SVN/serial/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
PseudoPot. # 2 for C read from file:
/home/sclauzero/Codes/espresso/SVN/serial/pseudo/C.pz-rrkjus.UPF
MD5 check sum: a648be5dbf3fafdfb4e35f5396849845
Pseudo is Ultrasoft, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 1425 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
Q(r) pseudized with 0 coefficients
PseudoPot. # 3 for O read from file:
/home/sclauzero/Codes/espresso/SVN/serial/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
atomic species valence mass pseudopotential
Au 11.00 196.96600 Au( 1.00)
C 4.00 12.01070 C ( 1.00)
O 6.00 15.99940 O ( 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
4 Sym. Ops. (no inversion) found
Cartesian axes
site n. atom positions (alat units)
1 C tau( 1) = ( 0.2383575 0.0000000 0.9480000 )
2 O tau( 2) = ( 0.3813467 0.0000000 0.9480000 )
3 Au tau( 3) = ( 0.0000000 0.0000000 0.0000000 )
4 Au tau( 4) = ( 0.0000000 0.0000000 0.3160000 )
5 Au tau( 5) = ( 0.0000000 0.0000000 0.6320000 )
6 Au tau( 6) = ( 0.0000000 0.0000000 0.9480000 )
7 Au tau( 7) = ( 0.0000000 0.0000000 1.2640000 )
8 Au tau( 8) = ( 0.0000000 0.0000000 1.5800000 )
number of k points= 2 Methfessel-Paxton smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.2500000 0.2500000 0.0659283), wk = 1.0000000
k( 2) = ( 0.2500000 0.2500000 0.1977848), wk = 1.0000000
Dense grid: 198643 G-vectors FFT dimensions: ( 60, 60, 120)
Smooth grid: 107943 G-vectors FFT dimensions: ( 48, 48, 96)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 9.49 Mb ( 13525, 46)
NL pseudopotentials 19.40 Mb ( 13525, 94)
Each V/rho on FFT grid 6.59 Mb ( 432000)
Each G-vector array 1.52 Mb ( 198643)
G-vector shells 0.08 Mb ( 11097)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 37.97 Mb ( 13525, 184)
Each subspace H/S matrix 0.52 Mb ( 184, 184)
Each <psi_i|beta_j> matrix 0.07 Mb ( 94, 46)
Arrays for rho mixing 52.73 Mb ( 432000, 8)
Initial potential from superposition of free atoms
Check: negative starting charge= -0.002638
starting charge 75.99948, renormalised to 76.00000
negative rho (up, down): 0.264E-02 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 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
atom 5 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 6 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 7 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 8 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 = 60.0000000
--- exit write_ns ---
Beta functions used for LDA+U Projector
Starting wfc are 62 randomized atomic wfcs
total cpu time spent up to now is 6.1 secs
per-process dynamical memory: 134.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 3.0
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 3 Tr[ns(na)] = 8.87323
eigenvalues:
0.865 0.891 0.891 0.895 0.895
eigenvectors:
1.000 0.000 0.000 0.000 0.000
0.000 0.000 1.000 0.000 0.000
0.000 1.000 0.000 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:
0.865 0.000 0.000 0.000 0.000
0.000 0.891 0.000 0.000 0.000
0.000 0.000 0.891 0.000 0.000
0.000 0.000 0.000 0.895 0.000
0.000 0.000 0.000 0.000 0.895
atom 4 Tr[ns(na)] = 8.87091
eigenvalues:
0.865 0.890 0.891 0.895 0.895
eigenvectors:
0.998 0.002 0.000 0.000 0.000
0.002 0.998 0.000 0.000 0.000
0.000 0.000 1.000 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:
0.865 -0.001 0.000 0.000 0.000
-0.001 0.890 0.000 0.000 0.000
0.000 0.000 0.891 0.000 0.000
0.000 0.000 0.000 0.895 0.000
0.000 0.000 0.000 0.000 0.895
atom 5 Tr[ns(na)] = 8.85173
eigenvalues:
0.861 0.886 0.889 0.894 0.895
eigenvectors:
0.984 0.015 0.000 0.001 0.000
0.015 0.984 0.000 0.001 0.000
0.000 0.000 1.000 0.000 0.000
0.001 0.001 0.000 0.999 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.862 0.003 0.000 0.001 0.000
0.003 0.886 0.000 0.000 0.000
0.000 0.000 0.889 0.000 0.000
0.001 0.000 0.000 0.894 0.000
0.000 0.000 0.000 0.000 0.895
atom 6 Tr[ns(na)] = 8.22818
eigenvalues:
0.702 0.818 0.823 0.880 0.891
eigenvectors:
0.579 0.000 0.000 0.421 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.421 0.000 0.000 0.579 0.000
0.000 1.000 0.000 0.000 0.000
occupations:
0.777 0.000 0.000 0.088 0.000
0.000 0.823 0.000 0.000 0.000
0.000 0.000 0.891 0.000 0.000
0.088 0.000 0.000 0.805 0.000
0.000 0.000 0.000 0.000 0.818
atom 7 Tr[ns(na)] = 8.85173
eigenvalues:
0.861 0.886 0.889 0.894 0.895
eigenvectors:
0.984 0.015 0.000 0.001 0.000
0.015 0.984 0.000 0.001 0.000
0.000 0.000 1.000 0.000 0.000
0.001 0.001 0.000 0.999 0.000
0.000 0.000 0.000 0.000 1.000
occupations:
0.862 -0.003 0.000 0.001 0.000
-0.003 0.886 0.000 0.000 0.000
0.000 0.000 0.889 0.000 0.000
0.001 0.000 0.000 0.894 0.000
0.000 0.000 0.000 0.000 0.895
atom 8 Tr[ns(na)] = 8.87091
eigenvalues:
0.865 0.890 0.891 0.895 0.895
eigenvectors:
0.998 0.002 0.000 0.000 0.000
0.002 0.998 0.000 0.000 0.000
0.000 0.000 1.000 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:
0.865 0.001 0.000 0.000 0.000
0.001 0.890 0.000 0.000 0.000
0.000 0.000 0.891 0.000 0.000
0.000 0.000 0.000 0.895 0.000
0.000 0.000 0.000 0.000 0.895
N of occupied +U levels = 52.5466742
--- exit write_ns ---
negative rho (up, down): 0.321E-02 0.000E+00
total cpu time spent up to now is 13.9 secs
total energy = -441.86439275 Ry
Harris-Foulkes estimate = -442.48834370 Ry
estimated scf accuracy < 1.01547967 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.34E-03, avg # of iterations = 4.0
negative rho (up, down): 0.464E-02 0.000E+00
total cpu time spent up to now is 22.7 secs
total energy = -440.94506860 Ry
Harris-Foulkes estimate = -443.36445194 Ry
estimated scf accuracy < 12.25644725 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.34E-03, avg # of iterations = 5.5
negative rho (up, down): 0.499E-02 0.000E+00
total cpu time spent up to now is 31.2 secs
total energy = -442.30896771 Ry
Harris-Foulkes estimate = -442.59305282 Ry
estimated scf accuracy < 0.77992648 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.03E-03, avg # of iterations = 2.0
negative rho (up, down): 0.373E-02 0.000E+00
total cpu time spent up to now is 38.4 secs
total energy = -442.39106779 Ry
Harris-Foulkes estimate = -442.41081755 Ry
estimated scf accuracy < 0.09347070 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.23E-04, avg # of iterations = 4.0
negative rho (up, down): 0.358E-02 0.000E+00
total cpu time spent up to now is 46.1 secs
total energy = -442.39003022 Ry
Harris-Foulkes estimate = -442.39962737 Ry
estimated scf accuracy < 0.03863254 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 5.08E-05, avg # of iterations = 2.0
negative rho (up, down): 0.352E-02 0.000E+00
total cpu time spent up to now is 53.1 secs
total energy = -442.39233627 Ry
Harris-Foulkes estimate = -442.39374459 Ry
estimated scf accuracy < 0.00475256 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 6.25E-06, avg # of iterations = 4.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 61.0 secs
total energy = -442.39290022 Ry
Harris-Foulkes estimate = -442.39305435 Ry
estimated scf accuracy < 0.00081995 Ry
iteration # 8 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.08E-06, avg # of iterations = 3.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 68.2 secs
total energy = -442.39297117 Ry
Harris-Foulkes estimate = -442.39302929 Ry
estimated scf accuracy < 0.00018681 Ry
iteration # 9 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.46E-07, avg # of iterations = 2.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 75.8 secs
total energy = -442.39300535 Ry
Harris-Foulkes estimate = -442.39301014 Ry
estimated scf accuracy < 0.00002583 Ry
iteration # 10 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 3.40E-08, avg # of iterations = 2.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 83.0 secs
total energy = -442.39300957 Ry
Harris-Foulkes estimate = -442.39301010 Ry
estimated scf accuracy < 0.00000307 Ry
iteration # 11 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 4.04E-09, avg # of iterations = 2.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 90.5 secs
total energy = -442.39301007 Ry
Harris-Foulkes estimate = -442.39301007 Ry
estimated scf accuracy < 0.00000013 Ry
iteration # 12 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.75E-10, avg # of iterations = 2.5
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 98.9 secs
total energy = -442.39301010 Ry
Harris-Foulkes estimate = -442.39301010 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 13 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.65E-11, avg # of iterations = 2.0
negative rho (up, down): 0.349E-02 0.000E+00
total cpu time spent up to now is 106.7 secs
End of self-consistent calculation
--- enter write_ns ---
LDA+U parameters:
U( 1) = 3.00000000
alpha( 1) = 0.00000000
atom 3 Tr[ns(na)] = 8.69622
eigenvalues:
0.851 0.867 0.870 0.880 0.880
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 0.000 1.000
0.000 0.000 0.000 1.000 0.000
occupations:
0.851 0.000 0.000 0.000 0.000
0.000 0.867 0.000 0.000 0.000
0.000 0.000 0.870 0.000 0.000
0.000 0.000 0.000 0.880 0.000
0.000 0.000 0.000 0.000 0.880
atom 4 Tr[ns(na)] = 8.70222
eigenvalues:
0.849 0.868 0.871 0.882 0.882
eigenvectors:
0.974 0.026 0.000 0.000 0.000
0.026 0.973 0.000 0.000 0.000
0.000 0.000 1.000 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:
0.849 0.003 0.000 0.000 0.000
0.003 0.867 0.000 0.000 0.000
0.000 0.000 0.871 0.000 0.000
0.000 0.000 0.000 0.882 0.000
0.000 0.000 0.000 0.000 0.882
atom 5 Tr[ns(na)] = 8.65030
eigenvalues:
0.846 0.859 0.865 0.877 0.878
eigenvectors:
0.908 0.091 0.000 0.002 0.000
0.089 0.907 0.000 0.005 0.000
0.000 0.000 0.995 0.000 0.005
0.003 0.003 0.000 0.994 0.000
0.000 0.000 0.005 0.000 0.995
occupations:
0.847 -0.004 0.000 0.001 0.000
-0.004 0.858 0.000 0.001 0.000
0.000 0.000 0.865 0.000 0.001
0.001 0.001 0.000 0.877 0.000
0.000 0.000 0.001 0.000 0.878
atom 6 Tr[ns(na)] = 8.47589
eigenvalues:
0.803 0.840 0.846 0.870 0.879
eigenvectors:
0.576 0.000 0.000 0.424 0.000
0.000 0.000 1.000 0.000 0.000
0.000 0.000 0.000 0.000 1.000
0.424 0.000 0.000 0.576 0.000
0.000 1.000 0.000 0.000 0.000
occupations:
0.832 0.000 0.000 0.033 0.000
0.000 0.846 0.000 0.000 0.000
0.000 0.000 0.879 0.000 0.000
0.033 0.000 0.000 0.842 0.000
0.000 0.000 0.000 0.000 0.840
atom 7 Tr[ns(na)] = 8.65030
eigenvalues:
0.846 0.859 0.865 0.877 0.878
eigenvectors:
0.908 0.091 0.000 0.002 0.000
0.089 0.907 0.000 0.005 0.000
0.000 0.000 0.995 0.000 0.005
0.003 0.003 0.000 0.994 0.000
0.000 0.000 0.005 0.000 0.995
occupations:
0.847 0.004 0.000 0.001 0.000
0.004 0.858 0.000 -0.001 0.000
0.000 0.000 0.865 0.000 -0.001
0.001 -0.001 0.000 0.877 0.000
0.000 0.000 -0.001 0.000 0.878
atom 8 Tr[ns(na)] = 8.70222
eigenvalues:
0.849 0.868 0.871 0.882 0.882
eigenvectors:
0.974 0.026 0.000 0.000 0.000
0.026 0.973 0.000 0.000 0.000
0.000 0.000 1.000 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:
0.849 -0.003 0.000 0.000 0.000
-0.003 0.867 0.000 0.000 0.000
0.000 0.000 0.871 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 = 51.8771518
--- exit write_ns ---
k = 0.2500 0.2500 0.0659 ( 13525 PWs) bands (ev):
-28.5820 -14.3437 -12.0787 -11.4700 -11.4240 -10.4289 -9.3212 -8.8962
-8.8721 -8.7574 -8.2171 -7.6570 -7.2652 -7.2525 -7.0149 -6.9992
-6.0280 -5.9563 -5.9544 -5.9525 -5.9421 -5.9379 -5.8721 -5.6581
-5.6568 -5.5630 -5.5621 -5.4955 -5.4530 -5.2740 -5.1831 -5.1830
-4.9075 -4.7676 -4.4872 -4.4698 -4.4416 -3.9376 -3.4208 -2.6168
-2.0088 -1.1303 0.2730 0.5143 0.8653 0.9595
k = 0.2500 0.2500 0.1978 ( 13496 PWs) bands (ev):
-28.5819 -14.3437 -12.0783 -11.4691 -11.4234 -10.3834 -9.3205 -9.1996
-8.8949 -8.7573 -7.7958 -7.4282 -7.3474 -7.3047 -6.8325 -6.7784
-6.5979 -6.2559 -6.2369 -5.9630 -5.9616 -5.9313 -5.9286 -5.6629
-5.6617 -5.5595 -5.5583 -5.2704 -5.2167 -5.1832 -5.1829 -5.0520
-4.9761 -4.6526 -4.5564 -4.5011 -4.4628 -4.1441 -3.4784 -2.1102
-2.0025 -0.9656 0.1046 0.3956 0.5741 0.6360
the Fermi energy is -3.5762 ev
! total energy = -442.39301010 Ry
Harris-Foulkes estimate = -442.39301010 Ry
estimated scf accuracy < 5.3E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -655.66215631 Ry
hartree contribution = 355.88230517 Ry
xc contribution = -71.83064257 Ry
ewald contribution = -71.55550928 Ry
Hubbard energy = 0.77233314 Ry
smearing contrib. (-TS) = 0.00065975 Ry
convergence has been achieved in 13 iterations
Forces acting on atoms (Ry/au):
atom 1 type 2 force = 0.01272806 0.00000000 0.00000000
atom 2 type 3 force = 0.00859197 0.00000000 0.00000000
atom 3 type 1 force = -0.00232688 0.00000000 0.00000000
atom 4 type 1 force = -0.00328607 0.00000000 0.00347730
atom 5 type 1 force = 0.00285130 0.00000000 -0.01736199
atom 6 type 1 force = -0.01812360 0.00000000 0.00000000
atom 7 type 1 force = 0.00285130 0.00000000 0.01736199
atom 8 type 1 force = -0.00328607 0.00000000 -0.00347730
Total force = 0.035137 Total SCF correction = 0.000243
Writing output data file AuwireU_CO.save
init_run : 5.83s CPU 5.94s WALL ( 1 calls)
electrons : 98.18s CPU 100.61s WALL ( 1 calls)
forces : 3.80s CPU 3.85s WALL ( 1 calls)
Called by init_run:
wfcinit : 2.08s CPU 2.12s WALL ( 1 calls)
potinit : 0.70s CPU 0.72s WALL ( 1 calls)
Called by electrons:
c_bands : 52.84s CPU 54.30s WALL ( 13 calls)
sum_band : 26.20s CPU 26.74s WALL ( 13 calls)
v_of_rho : 0.63s CPU 0.64s WALL ( 14 calls)
newd : 18.48s CPU 18.86s WALL ( 14 calls)
mix_rho : 0.72s CPU 0.73s WALL ( 13 calls)
Called by c_bands:
init_us_2 : 0.79s CPU 0.80s WALL ( 82 calls)
cegterg : 51.01s CPU 52.31s WALL ( 26 calls)
Called by *egterg:
h_psi : 40.93s CPU 41.10s WALL ( 104 calls)
s_psi : 2.64s CPU 2.66s WALL ( 104 calls)
g_psi : 0.52s CPU 0.53s WALL ( 76 calls)
cdiaghg : 0.48s CPU 0.47s WALL ( 102 calls)
Called by h_psi:
add_vuspsi : 2.65s CPU 2.65s WALL ( 104 calls)
General routines
calbec : 4.71s CPU 4.73s WALL ( 158 calls)
fft : 1.61s CPU 1.61s WALL ( 124 calls)
ffts : 0.21s CPU 0.21s WALL ( 27 calls)
fftw : 38.93s CPU 39.07s WALL ( 7186 calls)
interpolate : 0.64s CPU 0.65s WALL ( 27 calls)
davcio : 0.00s CPU 0.30s WALL ( 108 calls)
Hubbard U routines
new_ns : 1.27s CPU 1.34s WALL ( 13 calls)
PWSCF : 1m48.02s CPU 1m50.68s WALL
This run was terminated on: 11: 7: 7 24Oct2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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