quantum-espresso/tests/scf-ncpp.ref

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Program PWSCF v.4.3b starts on 25Mar2011 at 7:48:48
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/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...
warning: symmetry operation # 5 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 6 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 7 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 8 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 9 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 10 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 11 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 12 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 13 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 14 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 15 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 16 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 25 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 26 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 27 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 28 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 41 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 42 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 43 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 44 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 45 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 46 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 47 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
warning: symmetry operation # 48 not allowed. fractional translation:
0.2500000 0.2500000 0.2500000 in crystal coordinates
Stick Mesh
----------
nst = 163, nstw = 55, nsts = 163
n.st n.stw n.sts n.g n.gw n.gs
min 163 55 163 1459 283 1459
max 163 55 163 1459 283 1459
163 55 163 1459 283 1459
bravais-lattice index = 2
lattice parameter (a_0) = 10.2000 a.u.
unit-cell volume = 265.3020 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 12.0000 Ry
charge density cutoff = 48.0000 Ry
convergence threshold = 1.0E-06
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = 'PZ' (1100)
EXX-fraction = 0.00
celldm(1)= 10.200000 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) = ( -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/a_0)
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 Si read from file Si.bhs
MD5 check sum: a27a73b327aba9ec6bb45d294069e23f
Pseudo is Norm-conserving, Zval = 4.0
From published tables, or generated by old fitcar code (analytical format)
Using radial grid of 431 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
24 Sym.Ops. (no inversion)
Cartesian axes
site n. atom positions (a_0 units)
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 2
cart. coord. in units 2pi/a_0
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
G cutoff = 126.4975 ( 1459 G-vectors) FFT grid: ( 15, 15, 15)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 186, 4)
NL pseudopotentials 0.02 Mb ( 186, 8)
Each V/rho on FFT grid 0.05 Mb ( 3375)
Each G-vector array 0.01 Mb ( 1459)
G-vector shells 0.00 Mb ( 43)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.05 Mb ( 186, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 8, 4)
Arrays for rho mixing 0.41 Mb ( 3375, 8)
Initial potential from superposition of free atoms
starting charge 7.99900, renormalised to 8.00000
Starting wfc are 18 atomic wfcs
total cpu time spent up to now is 0.06 secs
per-process dynamical memory: 2.9 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 2.0
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.98E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.06 secs
total energy = -15.83638874 Ry
Harris-Foulkes estimate = -15.85759018 Ry
estimated scf accuracy < 0.06473309 Ry
iteration # 2 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 8.09E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.07 secs
total energy = -15.83927779 Ry
Harris-Foulkes estimate = -15.83963481 Ry
estimated scf accuracy < 0.00243016 Ry
iteration # 3 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 3.04E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.07 secs
total energy = -15.83975400 Ry
Harris-Foulkes estimate = -15.83977528 Ry
estimated scf accuracy < 0.00006132 Ry
iteration # 4 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.67E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.08 secs
total energy = -15.83976471 Ry
Harris-Foulkes estimate = -15.83976622 Ry
estimated scf accuracy < 0.00000393 Ry
iteration # 5 ecut= 12.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.92E-08, avg # of iterations = 2.5
total cpu time spent up to now is 0.08 secs
End of self-consistent calculation
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
-4.9627 2.3059 5.4686 5.4686
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-3.0107 -0.1465 2.6235 3.9834
! total energy = -15.83976536 Ry
Harris-Foulkes estimate = -15.83976538 Ry
estimated scf accuracy < 0.00000004 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.78714165 Ry
hartree contribution = 1.08788647 Ry
xc contribution = -4.81503490 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 5 iterations
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= -54.09
-0.00036772 0.00000000 0.00000000 -54.09 0.00 0.00
0.00000000 -0.00036772 0.00000000 0.00 -54.09 0.00
0.00000000 0.00000000 -0.00036772 0.00 0.00 -54.09
Writing output data file pwscf.save
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
electrons : 0.03s CPU 0.03s WALL ( 1 calls)
stress : 0.00s CPU 0.00s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.01s CPU 0.02s WALL ( 6 calls)
sum_band : 0.01s CPU 0.00s WALL ( 6 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 6 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 28 calls)
cegterg : 0.01s CPU 0.01s WALL ( 12 calls)
Called by *egterg:
h_psi : 0.01s CPU 0.01s WALL ( 36 calls)
g_psi : 0.00s CPU 0.00s WALL ( 22 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 32 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 36 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 38 calls)
fft : 0.00s CPU 0.00s WALL ( 28 calls)
fftw : 0.01s CPU 0.01s WALL ( 360 calls)
davcio : 0.00s CPU 0.00s WALL ( 40 calls)
PWSCF : 0.12s CPU 0.13s WALL
This run was terminated on: 7:48:48 25Mar2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=