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Program PWSCF v.6.0 (svn rev. 13317) starts on 18Feb2017 at 20:44:48
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
Message from routine read_cards :
DEPRECATED: no units specified in ATOMIC_POSITIONS card
Message from routine read_cards :
ATOMIC_POSITIONS: units set to alat
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 C.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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 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 0)
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:
/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
PseudoPot. # 2 for C read from file:
/scratch/scitas/nvarini/espresso_trunk_svn/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:
/scratch/scitas/nvarini/espresso_trunk_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
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)
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 Marzari-Vanderbilt 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)
Estimated max dynamical RAM per process > 239.36MB
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): 2.638E-03 0.000E+00
Starting wfc are 62 randomized atomic wfcs
total cpu time spent up to now is 4.1 secs
per-process dynamical memory: 203.3 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
negative rho (up, down): 2.933E-03 0.000E+00
total cpu time spent up to now is 7.5 secs
total energy = -442.41328687 Ry
Harris-Foulkes estimate = -443.52236430 Ry
estimated scf accuracy < 1.49762162 Ry
iteration # 2 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.97E-03, avg # of iterations = 3.0
negative rho (up, down): 4.815E-03 0.000E+00
total cpu time spent up to now is 11.4 secs
total energy = -441.29205358 Ry
Harris-Foulkes estimate = -444.96864017 Ry
estimated scf accuracy < 19.00684483 Ry
iteration # 3 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.97E-03, avg # of iterations = 5.0
negative rho (up, down): 6.011E-03 0.000E+00
total cpu time spent up to now is 15.4 secs
total energy = -443.10363017 Ry
Harris-Foulkes estimate = -443.69102470 Ry
estimated scf accuracy < 1.63471565 Ry
iteration # 4 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.97E-03, avg # of iterations = 2.0
negative rho (up, down): 3.987E-03 0.000E+00
total cpu time spent up to now is 18.6 secs
total energy = -443.26619161 Ry
Harris-Foulkes estimate = -443.30665243 Ry
estimated scf accuracy < 0.16883581 Ry
iteration # 5 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 2.22E-04, avg # of iterations = 4.0
negative rho (up, down): 3.603E-03 0.000E+00
total cpu time spent up to now is 22.1 secs
total energy = -443.26046182 Ry
Harris-Foulkes estimate = -443.28125232 Ry
estimated scf accuracy < 0.05725530 Ry
iteration # 6 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 7.53E-05, avg # of iterations = 2.0
negative rho (up, down): 3.440E-03 0.000E+00
total cpu time spent up to now is 25.5 secs
total energy = -443.26673763 Ry
Harris-Foulkes estimate = -443.26890305 Ry
estimated scf accuracy < 0.00813182 Ry
iteration # 7 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.07E-05, avg # of iterations = 4.5
negative rho (up, down): 3.426E-03 0.000E+00
total cpu time spent up to now is 29.1 secs
total energy = -443.26747549 Ry
Harris-Foulkes estimate = -443.26843220 Ry
estimated scf accuracy < 0.00385453 Ry
iteration # 8 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 5.07E-06, avg # of iterations = 1.0
negative rho (up, down): 3.426E-03 0.000E+00
total cpu time spent up to now is 32.2 secs
total energy = -443.26788257 Ry
Harris-Foulkes estimate = -443.26793152 Ry
estimated scf accuracy < 0.00023790 Ry
iteration # 9 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 3.13E-07, avg # of iterations = 2.0
negative rho (up, down): 3.432E-03 0.000E+00
total cpu time spent up to now is 35.6 secs
total energy = -443.26789584 Ry
Harris-Foulkes estimate = -443.26792350 Ry
estimated scf accuracy < 0.00006813 Ry
iteration # 10 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 8.96E-08, avg # of iterations = 2.0
negative rho (up, down): 3.433E-03 0.000E+00
total cpu time spent up to now is 39.0 secs
total energy = -443.26790756 Ry
Harris-Foulkes estimate = -443.26790973 Ry
estimated scf accuracy < 0.00001253 Ry
iteration # 11 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 1.65E-08, avg # of iterations = 2.0
negative rho (up, down): 3.432E-03 0.000E+00
total cpu time spent up to now is 42.3 secs
total energy = -443.26790699 Ry
Harris-Foulkes estimate = -443.26791026 Ry
estimated scf accuracy < 0.00000680 Ry
iteration # 12 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 8.95E-09, avg # of iterations = 2.0
negative rho (up, down): 3.432E-03 0.000E+00
total cpu time spent up to now is 45.7 secs
total energy = -443.26790846 Ry
Harris-Foulkes estimate = -443.26790891 Ry
estimated scf accuracy < 0.00000236 Ry
iteration # 13 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 3.11E-09, avg # of iterations = 1.0
negative rho (up, down): 3.432E-03 0.000E+00
total cpu time spent up to now is 48.9 secs
total energy = -443.26790867 Ry
Harris-Foulkes estimate = -443.26790867 Ry
estimated scf accuracy < 0.00000003 Ry
iteration # 14 ecut= 25.00 Ry beta=0.60
Davidson diagonalization with overlap
ethr = 3.50E-11, avg # of iterations = 3.0
negative rho (up, down): 3.432E-03 0.000E+00
total cpu time spent up to now is 52.6 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.0659 ( 13525 PWs) bands (ev):
-28.5783 -14.3339 -12.0218 -11.4248 -11.3886 -10.1569 -8.9212 -8.5967
-8.3110 -8.3102 -7.9321 -7.2879 -6.7662 -6.7131 -6.5443 -6.4777
-5.5825 -5.5045 -5.4396 -5.3745 -5.3649 -5.3584 -5.3516 -5.0723
-5.0415 -5.0412 -4.9780 -4.9588 -4.9213 -4.9145 -4.9092 -4.7220
-4.5594 -4.5588 -4.2713 -3.9677 -3.8945 -3.8747 -3.6100 -2.8569
-2.0325 -1.2396 0.1688 0.3878 0.6872 0.8732
k = 0.2500 0.2500 0.1978 ( 13496 PWs) bands (ev):
-28.5782 -14.3339 -12.0215 -11.4238 -11.3880 -10.1103 -8.9469 -8.9110
-8.3102 -8.3097 -7.3636 -7.1430 -6.8448 -6.8143 -6.3590 -6.2709
-6.2416 -5.8154 -5.7356 -5.3841 -5.3737 -5.3525 -5.3417 -5.0537
-5.0435 -5.0335 -4.9283 -4.9119 -4.8901 -4.7738 -4.6722 -4.5596
-4.5585 -4.4855 -4.3807 -4.0923 -3.9960 -3.9936 -3.5398 -2.2987
-2.0213 -1.1694 -0.0679 0.2980 0.4493 0.5433
the Fermi energy is -3.7967 ev
! total energy = -443.26790867 Ry
Harris-Foulkes estimate = -443.26790868 Ry
estimated scf accuracy < 6.8E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -654.05061073 Ry
hartree contribution = 353.90301089 Ry
xc contribution = -71.56991996 Ry
ewald contribution = -71.55550928 Ry
smearing contrib. (-TS) = 0.00512040 Ry
convergence has been achieved in 14 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 2 force = -0.01120234 0.00000000 0.00000000
atom 2 type 3 force = 0.01218853 0.00000000 0.00000000
atom 3 type 1 force = -0.00859635 0.00000000 0.00000000
atom 4 type 1 force = -0.00020999 0.00000000 0.00515642
atom 5 type 1 force = 0.00348975 0.00000000 -0.01862787
atom 6 type 1 force = 0.00105063 0.00000000 0.00000000
atom 7 type 1 force = 0.00348975 0.00000000 0.01862787
atom 8 type 1 force = -0.00020999 0.00000000 -0.00515642
Total force = 0.033476 Total SCF correction = 0.000190
Writing output data file Auwire_CO.save
init_run : 3.44s CPU 3.68s WALL ( 1 calls)
electrons : 43.13s CPU 49.60s WALL ( 1 calls)
forces : 1.22s CPU 1.42s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.91s CPU 0.92s WALL ( 1 calls)
potinit : 0.45s CPU 0.47s WALL ( 1 calls)
Called by electrons:
c_bands : 25.07s CPU 26.05s WALL ( 14 calls)
sum_band : 11.88s CPU 14.10s WALL ( 14 calls)
v_of_rho : 0.50s CPU 0.51s WALL ( 15 calls)
newd : 5.22s CPU 7.56s WALL ( 15 calls)
mix_rho : 0.57s CPU 0.58s WALL ( 14 calls)
Called by c_bands:
init_us_2 : 0.62s CPU 0.62s WALL ( 60 calls)
cegterg : 22.62s CPU 23.61s WALL ( 28 calls)
Called by sum_band:
sum_band:bec : 0.00s CPU 0.00s WALL ( 28 calls)
addusdens : 7.02s CPU 9.24s WALL ( 14 calls)
Called by *egterg:
h_psi : 16.87s CPU 16.90s WALL ( 103 calls)
s_psi : 1.34s CPU 1.34s WALL ( 103 calls)
g_psi : 0.20s CPU 0.20s WALL ( 73 calls)
cdiaghg : 0.40s CPU 0.40s WALL ( 101 calls)
Called by h_psi:
h_psi:pot : 16.60s CPU 16.62s WALL ( 103 calls)
h_psi:calbec : 1.16s CPU 1.16s WALL ( 103 calls)
vloc_psi : 14.20s CPU 14.21s WALL ( 103 calls)
add_vuspsi : 1.24s CPU 1.24s WALL ( 103 calls)
General routines
calbec : 1.73s CPU 1.73s WALL ( 139 calls)
fft : 0.73s CPU 0.74s WALL ( 133 calls)
ffts : 0.09s CPU 0.09s WALL ( 29 calls)
fftw : 14.19s CPU 14.23s WALL ( 7618 calls)
interpolate : 0.34s CPU 0.34s WALL ( 29 calls)
davcio : 0.00s CPU 4.12s WALL ( 2 calls)
Parallel routines
fft_scatter : 2.71s CPU 2.72s WALL ( 7780 calls)
PWSCF : 0m48.01s CPU 1m 0.03s WALL
This run was terminated on: 20:45:48 18Feb2017
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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