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Program PWSCF v.4.99 starts on 5Jan2012 at 22:44: 8
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/atom.in
file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
gamma-point specific algorithms are used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 1597 793 193 47833 16879 2103
Tot 799 397 97
bravais-lattice index = 1
lattice parameter (alat) = 10.0000 a.u.
unit-cell volume = 1000.0000 (a.u.)^3
number of atoms/cell = 1
number of atomic types = 1
number of electrons = 6.00
number of Kohn-Sham states= 6
kinetic-energy cutoff = 25.0000 Ry
charge density cutoff = 200.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0)
EXX-fraction = 0.00
celldm(1)= 10.000000 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) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
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 1.000000 )
PseudoPot. # 1 for O read from file:
/home/giannozz/trunk/espresso/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
O 6.00 15.99994 O ( 1.00)
48 Sym. Ops., with inversion, found
Cartesian axes
site n. atom positions (alat units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 1
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 23917 G-vectors FFT dimensions: ( 45, 45, 45)
Smooth grid: 8440 G-vectors FFT dimensions: ( 32, 32, 32)
Occupations read from input
2.0000 1.3333 1.3333 1.3333 0.0000 0.0000
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.10 Mb ( 1052, 6)
NL pseudopotentials 0.13 Mb ( 1052, 8)
Each V/rho on FFT grid 1.39 Mb ( 91125)
Each G-vector array 0.18 Mb ( 23917)
G-vector shells 0.00 Mb ( 424)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.19 Mb ( 1052, 24)
Each subspace H/S matrix 0.00 Mb ( 24, 24)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 6)
Arrays for rho mixing 11.12 Mb ( 91125, 8)
Initial potential from superposition of free atoms
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.104E-04 0.000E+00
Starting wfc are 4 randomized atomic wfcs
total cpu time spent up to now is 0.6 secs
per-process dynamical memory: 20.2 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 7.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 4.63E-06, avg # of iterations = 8.0
negative rho (up, down): 0.861E-05 0.000E+00
total cpu time spent up to now is 0.7 secs
total energy = -31.29442832 Ry
Harris-Foulkes estimate = -31.29443512 Ry
estimated scf accuracy < 0.00028054 Ry
iteration # 2 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 4.68E-06, avg # of iterations = 1.0
negative rho (up, down): 0.119E-03 0.000E+00
total cpu time spent up to now is 0.8 secs
total energy = -31.29444080 Ry
Harris-Foulkes estimate = -31.29443336 Ry
estimated scf accuracy < 0.00012407 Ry
iteration # 3 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.07E-06, avg # of iterations = 2.0
negative rho (up, down): 0.208E-03 0.000E+00
total cpu time spent up to now is 0.9 secs
total energy = -31.29445412 Ry
Harris-Foulkes estimate = -31.29445131 Ry
estimated scf accuracy < 0.00001255 Ry
iteration # 4 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.09E-07, avg # of iterations = 2.0
negative rho (up, down): 0.708E-05 0.000E+00
total cpu time spent up to now is 1.0 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-23.0773 -8.4543 -8.4543 -8.4542 -0.4304 4.4889
highest occupied, lowest unoccupied level (ev): -8.4542 -0.4304
! total energy = -31.29446109 Ry
Harris-Foulkes estimate = -31.29445540 Ry
estimated scf accuracy < 0.00000027 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.95314397 Ry
hartree contribution = 17.14603573 Ry
xc contribution = -6.27308185 Ry
ewald contribution = -10.21427100 Ry
convergence has been achieved in 4 iterations
Writing output data file pwscf.save
init_run : 0.48s CPU 0.49s WALL ( 1 calls)
electrons : 0.38s CPU 0.40s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.03s CPU 0.03s WALL ( 1 calls)
Called by electrons:
c_bands : 0.05s CPU 0.06s WALL ( 5 calls)
sum_band : 0.15s CPU 0.15s WALL ( 5 calls)
v_of_rho : 0.06s CPU 0.07s WALL ( 5 calls)
newd : 0.09s CPU 0.10s WALL ( 5 calls)
mix_rho : 0.02s CPU 0.02s WALL ( 5 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
regterg : 0.04s CPU 0.05s WALL ( 5 calls)
Called by *egterg:
h_psi : 0.03s CPU 0.04s WALL ( 26 calls)
s_psi : 0.00s CPU 0.00s WALL ( 26 calls)
g_psi : 0.00s CPU 0.00s WALL ( 20 calls)
rdiaghg : 0.00s CPU 0.00s WALL ( 24 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 26 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
fft : 0.06s CPU 0.07s WALL ( 44 calls)
ffts : 0.01s CPU 0.00s WALL ( 10 calls)
fftw : 0.04s CPU 0.03s WALL ( 111 calls)
interpolate : 0.03s CPU 0.03s WALL ( 10 calls)
davcio : 0.00s CPU 0.00s WALL ( 4 calls)
PWSCF : 0.98s CPU 1.03s WALL
This run was terminated on: 22:44: 9 5Jan2012
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
|
