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Program PWSCF v.4.99 starts on 6Jan2012 at 11:28:43
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
Reading input from /home/giannozz/trunk/espresso/tests/uspp.in
file Cu.pz-d-rrkjus.UPF: wavefunction(s) 3D renormalized
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 313 151 55 3695 1243 283
bravais-lattice index = 2
lattice parameter (alat) = 6.7300 a.u.
unit-cell volume = 76.2053 (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 = 200.0000 Ry
convergence threshold = 1.0E-09
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 6.730000 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) = ( -0.500000 0.000000 0.500000 )
a(2) = ( 0.000000 0.500000 0.500000 )
a(3) = ( -0.500000 0.500000 0.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( -1.000000 -1.000000 1.000000 )
b(2) = ( 1.000000 1.000000 1.000000 )
b(3) = ( -1.000000 1.000000 -1.000000 )
PseudoPot. # 1 for Cu read from file:
/home/giannozz/trunk/espresso/pseudo/Cu.pz-d-rrkjus.UPF
MD5 check sum: fd38ae683e239c95a66f426e1f8e5fc7
Pseudo is Ultrasoft, Zval = 11.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 899 points, 3 beta functions with:
l(1) = 2
l(2) = 2
l(3) = 1
Q(r) pseudized with 0 coefficients
atomic species valence mass pseudopotential
Cu 11.00 63.55000 Cu( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 Cu tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.2500000
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
k( 4) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1875000
k( 5) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.7500000
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.3750000
k( 7) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0937500
k( 8) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.1875000
Dense grid: 3695 G-vectors FFT dimensions: ( 24, 24, 24)
Smooth grid: 1243 G-vectors FFT dimensions: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.03 Mb ( 169, 10)
NL pseudopotentials 0.03 Mb ( 169, 13)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.03 Mb ( 3695)
G-vector shells 0.00 Mb ( 79)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.10 Mb ( 169, 40)
Each subspace H/S matrix 0.02 Mb ( 40, 40)
Each <psi_i|beta_j> matrix 0.00 Mb ( 13, 10)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms
starting charge 10.99968, renormalised to 11.00000
Starting wfc are 6 randomized atomic wfcs
total cpu time spent up to now is 0.4 secs
per-process dynamical memory: 10.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.9
total cpu time spent up to now is 0.5 secs
total energy = -87.71295693 Ry
Harris-Foulkes estimate = -87.89694855 Ry
estimated scf accuracy < 0.24974181 Ry
iteration # 2 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.27E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.5 secs
total energy = -87.79914610 Ry
Harris-Foulkes estimate = -87.89634579 Ry
estimated scf accuracy < 0.19465293 Ry
iteration # 3 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.77E-03, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -87.83029076 Ry
Harris-Foulkes estimate = -87.83088945 Ry
estimated scf accuracy < 0.00113514 Ry
iteration # 4 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.03E-05, avg # of iterations = 3.0
total cpu time spent up to now is 0.6 secs
total energy = -87.83069561 Ry
Harris-Foulkes estimate = -87.83070040 Ry
estimated scf accuracy < 0.00002849 Ry
iteration # 5 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.59E-07, avg # of iterations = 1.5
total cpu time spent up to now is 0.7 secs
total energy = -87.83069538 Ry
Harris-Foulkes estimate = -87.83069727 Ry
estimated scf accuracy < 0.00000453 Ry
iteration # 6 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.12E-08, avg # of iterations = 1.1
total cpu time spent up to now is 0.7 secs
total energy = -87.83069606 Ry
Harris-Foulkes estimate = -87.83069607 Ry
estimated scf accuracy < 0.00000008 Ry
iteration # 7 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.32E-10, avg # of iterations = 1.5
total cpu time spent up to now is 0.8 secs
total energy = -87.83069607 Ry
Harris-Foulkes estimate = -87.83069607 Ry
estimated scf accuracy < 1.8E-09 Ry
iteration # 8 ecut= 25.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.61E-11, avg # of iterations = 1.1
total cpu time spent up to now is 0.8 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 169 PWs) bands (ev):
4.9886 11.1850 11.1850 11.1850 12.0746 12.0746 38.8575 41.0126
41.0126 41.0126
k =-0.2500 0.2500-0.2500 ( 156 PWs) bands (ev):
7.1531 10.9382 11.3554 11.3554 12.1663 12.1663 27.5234 38.3699
38.3699 38.4662
k = 0.5000-0.5000 0.5000 ( 156 PWs) bands (ev):
9.1013 11.1517 11.1517 12.6884 12.6884 13.4640 18.6319 37.0229
37.6064 37.6064
k = 0.0000 0.5000 0.0000 ( 165 PWs) bands (ev):
7.7919 10.4196 11.6191 11.9025 11.9025 12.3692 32.3364 32.3364
33.7585 34.5388
k = 0.7500-0.2500 0.7500 ( 158 PWs) bands (ev):
9.7555 10.3165 11.2505 11.8788 12.7320 15.5212 21.5948 27.6704
31.2986 35.1290
k = 0.5000 0.0000 0.5000 ( 164 PWs) bands (ev):
9.6198 10.6628 10.8812 11.7278 12.0749 14.1915 24.5904 26.0214
35.8947 37.3859
k = 0.0000-1.0000 0.0000 ( 150 PWs) bands (ev):
9.2484 9.6935 12.6696 12.8423 12.8423 16.0621 22.1014 28.1776
28.1776 32.9153
k =-0.5000-1.0000 0.0000 ( 156 PWs) bands (ev):
10.0175 10.6636 10.6636 12.0420 12.8429 20.9456 20.9456 23.1289
24.0486 44.6507
the Fermi energy is 15.2762 ev
! total energy = -87.83069607 Ry
Harris-Foulkes estimate = -87.83069607 Ry
estimated scf accuracy < 4.2E-12 Ry
The total energy is the sum of the following terms:
one-electron contribution = -10.22276681 Ry
hartree contribution = 18.87925648 Ry
xc contribution = -14.05431792 Ry
ewald contribution = -82.43214134 Ry
smearing contrib. (-TS) = -0.00072648 Ry
convergence has been achieved in 8 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 0.60
0.00000408 0.00000000 0.00000000 0.60 0.00 0.00
0.00000000 0.00000408 0.00000000 0.00 0.60 0.00
0.00000000 0.00000000 0.00000408 0.00 0.00 0.60
Writing output data file pwscf.save
init_run : 0.36s CPU 0.37s WALL ( 1 calls)
electrons : 0.42s CPU 0.43s WALL ( 1 calls)
stress : 0.08s CPU 0.08s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.23s CPU 0.23s WALL ( 8 calls)
sum_band : 0.11s CPU 0.11s WALL ( 8 calls)
v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls)
newd : 0.06s CPU 0.06s WALL ( 9 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 144 calls)
cegterg : 0.22s CPU 0.21s WALL ( 64 calls)
Called by *egterg:
h_psi : 0.15s CPU 0.14s WALL ( 201 calls)
s_psi : 0.00s CPU 0.00s WALL ( 201 calls)
g_psi : 0.00s CPU 0.01s WALL ( 129 calls)
cdiaghg : 0.05s CPU 0.05s WALL ( 193 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 201 calls)
General routines
calbec : 0.00s CPU 0.01s WALL ( 273 calls)
fft : 0.00s CPU 0.02s WALL ( 79 calls)
ffts : 0.00s CPU 0.00s WALL ( 17 calls)
fftw : 0.12s CPU 0.11s WALL ( 3790 calls)
interpolate : 0.00s CPU 0.01s WALL ( 17 calls)
davcio : 0.00s CPU 0.00s WALL ( 208 calls)
PWSCF : 0.95s CPU 0.98s WALL
This run was terminated on: 11:28:44 6Jan2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
