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Program PWSCF v.4.2 starts on 30Aug2010 at 7:33:57
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/wiki/index.php/Citing_Quantum-ESPRESSO
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...
file O.pbe-rrkjus.UPF: wavefunction(s) 2S renormalized
gamma-point specific algorithms are used
bravais-lattice index = 1
lattice parameter (a_0) = 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-08
mixing beta = 0.2500
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PW PBE PBE (1434)
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 a_0)
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/a_0)
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 O.pbe-rrkjus.UPF
MD5 check sum: 390ba29e75625707450f3bd3f0eb6be9
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)
Starting magnetic structure
atomic species magnetization
O 0.000
48 Sym.Ops. (with inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 O tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
number of k points= 2
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
k( 2) = ( 0.0000000 0.0000000 0.0000000), wk = 1.0000000
G cutoff = 506.6059 ( 23917 G-vectors) FFT grid: ( 48, 48, 48)
G cutoff = 253.3030 ( 8440 G-vectors) smooth grid: ( 32, 32, 32)
Occupations read from input
Spin-up
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000
Spin-down
1.0000 0.3333 0.3333 0.3333 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 3.38 Mb ( 110592, 2)
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 13.50 Mb ( 110592, 8)
Initial potential from superposition of free atoms
starting charge 6.00000, renormalised to 6.00000
negative rho (up, down): 0.373E-05 0.373E-05
Starting wfc are 4 atomic + 2 random wfc
total cpu time spent up to now is 0.83 secs
per-process dynamical memory: 24.7 Mb
Self-consistent Calculation
iteration # 1 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 6.5
negative rho (up, down): 0.339E-05 0.244E-05
total cpu time spent up to now is 1.27 secs
total energy = -31.42254109 Ry
Harris-Foulkes estimate = -31.37476882 Ry
estimated scf accuracy < 0.07309526 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 2 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.22E-03, avg # of iterations = 1.0
negative rho (up, down): 0.478E-02 0.771E-02
total cpu time spent up to now is 1.64 secs
total energy = -31.48686282 Ry
Harris-Foulkes estimate = -31.42287799 Ry
estimated scf accuracy < 0.04338330 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 3 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 7.23E-04, avg # of iterations = 1.5
negative rho (up, down): 0.359E-02 0.540E-02
total cpu time spent up to now is 2.03 secs
total energy = -31.49073518 Ry
Harris-Foulkes estimate = -31.49015711 Ry
estimated scf accuracy < 0.00031327 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 4 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 5.22E-06, avg # of iterations = 7.0
negative rho (up, down): 0.276E-02 0.354E-02
total cpu time spent up to now is 2.43 secs
total energy = -31.49118492 Ry
Harris-Foulkes estimate = -31.49084487 Ry
estimated scf accuracy < 0.00004021 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 5 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 6.70E-07, avg # of iterations = 2.0
negative rho (up, down): 0.199E-02 0.227E-02
total cpu time spent up to now is 2.82 secs
total energy = -31.49107596 Ry
Harris-Foulkes estimate = -31.49120673 Ry
estimated scf accuracy < 0.00001163 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 6 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.94E-07, avg # of iterations = 2.0
negative rho (up, down): 0.134E-02 0.152E-02
total cpu time spent up to now is 3.22 secs
total energy = -31.49106149 Ry
Harris-Foulkes estimate = -31.49108072 Ry
estimated scf accuracy < 0.00000083 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 7 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 1.38E-08, avg # of iterations = 2.0
negative rho (up, down): 0.896E-03 0.101E-02
total cpu time spent up to now is 3.62 secs
total energy = -31.49110119 Ry
Harris-Foulkes estimate = -31.49106225 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 8 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 5.61E-10, avg # of iterations = 2.5
negative rho (up, down): 0.588E-03 0.658E-03
total cpu time spent up to now is 4.03 secs
total energy = -31.49108424 Ry
Harris-Foulkes estimate = -31.49110164 Ry
estimated scf accuracy < 0.00000004 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 9 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 5.61E-10, avg # of iterations = 2.0
negative rho (up, down): 0.368E-03 0.422E-03
total cpu time spent up to now is 4.43 secs
total energy = -31.49105602 Ry
Harris-Foulkes estimate = -31.49108433 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 10 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.25E-10, avg # of iterations = 2.5
negative rho (up, down): 0.230E-03 0.270E-03
total cpu time spent up to now is 4.85 secs
total energy = -31.49104047 Ry
Harris-Foulkes estimate = -31.49105611 Ry
estimated scf accuracy < 0.00000013 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 11 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.25E-10, avg # of iterations = 2.5
negative rho (up, down): 0.141E-03 0.166E-03
total cpu time spent up to now is 5.27 secs
total energy = -31.49104696 Ry
Harris-Foulkes estimate = -31.49104050 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 12 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.25E-10, avg # of iterations = 2.5
negative rho (up, down): 0.881E-04 0.992E-04
total cpu time spent up to now is 5.69 secs
total energy = -31.49105208 Ry
Harris-Foulkes estimate = -31.49104699 Ry
estimated scf accuracy < 0.00000003 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 13 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.25E-10, avg # of iterations = 2.0
negative rho (up, down): 0.570E-04 0.572E-04
total cpu time spent up to now is 6.11 secs
total energy = -31.49105166 Ry
Harris-Foulkes estimate = -31.49105210 Ry
estimated scf accuracy < 0.00000002 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 14 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 3.25E-10, avg # of iterations = 2.0
negative rho (up, down): 0.387E-04 0.322E-04
total cpu time spent up to now is 6.54 secs
total energy = -31.49104866 Ry
Harris-Foulkes estimate = -31.49105167 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 15 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.42E-10, avg # of iterations = 1.5
negative rho (up, down): 0.275E-04 0.182E-04
total cpu time spent up to now is 6.96 secs
total energy = -31.49104772 Ry
Harris-Foulkes estimate = -31.49104867 Ry
estimated scf accuracy < 0.00000001 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
iteration # 16 ecut= 25.00 Ry beta=0.25
Davidson diagonalization with overlap
ethr = 2.42E-10, avg # of iterations = 2.0
negative rho (up, down): 0.112E-04 0.307E-06
total cpu time spent up to now is 7.34 secs
End of self-consistent calculation
------ SPIN UP ------------
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-24.6088 -9.5343 -9.5343 -9.5343 -0.6451 4.2820
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 ( 1052 PWs) bands (ev):
-21.2289 -6.3580 -6.3580 -6.3580 -0.4149 4.4495
highest occupied, lowest unoccupied level (ev): -6.3580 -0.6451
! total energy = -31.49104735 Ry
Harris-Foulkes estimate = -31.49104773 Ry
estimated scf accuracy < 4.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -31.96122559 Ry
hartree contribution = 17.29455687 Ry
xc contribution = -6.61010763 Ry
ewald contribution = -10.21427100 Ry
total magnetization = 2.00 Bohr mag/cell
absolute magnetization = 2.00 Bohr mag/cell
convergence has been achieved in 16 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -15.03
-0.00010216 0.00000000 0.00000000 -15.03 0.00 0.00
0.00000000 -0.00010216 0.00000000 0.00 -15.03 0.00
0.00000000 0.00000000 -0.00010216 0.00 0.00 -15.03
Writing output data file pwscf.save
init_run : 0.75s CPU 0.77s WALL ( 1 calls)
electrons : 6.33s CPU 6.52s WALL ( 1 calls)
stress : 0.35s CPU 0.36s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.26s CPU 0.28s WALL ( 1 calls)
Called by electrons:
c_bands : 0.40s CPU 0.41s WALL ( 16 calls)
sum_band : 1.10s CPU 1.10s WALL ( 16 calls)
v_of_rho : 3.66s CPU 3.79s WALL ( 17 calls)
newd : 0.47s CPU 0.49s WALL ( 17 calls)
mix_rho : 0.38s CPU 0.39s WALL ( 16 calls)
Called by c_bands:
init_us_2 : 0.02s CPU 0.02s WALL ( 68 calls)
regterg : 0.38s CPU 0.38s WALL ( 32 calls)
Called by *egterg:
h_psi : 0.32s CPU 0.31s WALL ( 117 calls)
s_psi : 0.00s CPU 0.00s WALL ( 117 calls)
g_psi : 0.01s CPU 0.01s WALL ( 83 calls)
rdiaghg : 0.01s CPU 0.01s WALL ( 115 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 117 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 151 calls)
fft : 2.08s CPU 2.09s WALL ( 526 calls)
ffts : 0.04s CPU 0.04s WALL ( 66 calls)
fftw : 0.23s CPU 0.25s WALL ( 662 calls)
interpolate : 0.36s CPU 0.36s WALL ( 66 calls)
davcio : 0.00s CPU 0.01s WALL ( 100 calls)
PWSCF : 7.55s CPU 7.79s WALL
This run was terminated on: 7:34: 5 30Aug2010
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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