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quantum-espresso/tests/scf-mixing_beta.ref

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Program PWSCF v.4.3b starts on 25Mar2011 at 7:48:47
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 = 0.5000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (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.pz-vbc.UPF
MD5 check sum: 6dfa03ddd5817404712e03e4d12deb78
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF 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 7.99901, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.05 secs
per-process dynamical memory: 2.5 Mb
Self-consistent Calculation
iteration # 1 ecut= 12.00 Ry beta=0.50
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 = 7.93E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.06 secs
total energy = -15.79490005 Ry
Harris-Foulkes estimate = -15.81239598 Ry
estimated scf accuracy < 0.06375734 Ry
iteration # 2 ecut= 12.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 7.97E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.06 secs
total energy = -15.79349446 Ry
Harris-Foulkes estimate = -15.79658914 Ry
estimated scf accuracy < 0.01075965 Ry
iteration # 3 ecut= 12.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 1.34E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.07 secs
total energy = -15.79439255 Ry
Harris-Foulkes estimate = -15.79448587 Ry
estimated scf accuracy < 0.00024816 Ry
iteration # 4 ecut= 12.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 3.10E-06, avg # of iterations = 2.5
total cpu time spent up to now is 0.07 secs
total energy = -15.79448694 Ry
Harris-Foulkes estimate = -15.79451434 Ry
estimated scf accuracy < 0.00005251 Ry
iteration # 5 ecut= 12.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 6.56E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.08 secs
total energy = -15.79449564 Ry
Harris-Foulkes estimate = -15.79449659 Ry
estimated scf accuracy < 0.00000226 Ry
iteration # 6 ecut= 12.00 Ry beta=0.50
Davidson diagonalization with overlap
ethr = 2.83E-08, avg # of iterations = 2.0
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):
-4.8703 2.3790 5.5369 5.5369
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
-2.9167 -0.0655 2.6794 4.0353
! total energy = -15.79449593 Ry
Harris-Foulkes estimate = -15.79449594 Ry
estimated scf accuracy < 0.00000001 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.83375468 Ry
hartree contribution = 1.08433789 Ry
xc contribution = -4.81282993 Ry
ewald contribution = -16.89975858 Ry
convergence has been achieved in 6 iterations
Writing output data file pwscf.save
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
electrons : 0.03s CPU 0.03s 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 : 0.02s CPU 0.02s WALL ( 7 calls)
sum_band : 0.01s CPU 0.01s WALL ( 7 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 7 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 30 calls)
cegterg : 0.02s CPU 0.02s WALL ( 14 calls)
Called by *egterg:
h_psi : 0.01s CPU 0.01s WALL ( 41 calls)
g_psi : 0.00s CPU 0.00s WALL ( 25 calls)
cdiaghg : 0.00s CPU 0.00s WALL ( 37 calls)
Called by h_psi:
add_vuspsi : 0.00s CPU 0.00s WALL ( 41 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 41 calls)
fft : 0.00s CPU 0.00s WALL ( 29 calls)
fftw : 0.01s CPU 0.01s WALL ( 378 calls)
davcio : 0.00s CPU 0.00s WALL ( 44 calls)
PWSCF : 0.12s CPU 0.13s WALL
This run was terminated on: 7:48:48 25Mar2011
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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