mirror of https://gitlab.com/QEF/q-e.git
272 lines
12 KiB
Plaintext
272 lines
12 KiB
Plaintext
|
|
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...
|
|
|
|
gamma-point specific algorithms are used
|
|
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 = 82, nstw = 19, nsts = 82
|
|
n.st n.stw n.sts n.g n.gw n.gs
|
|
min 163 37 163 1459 169 1459
|
|
max 163 37 163 1459 169 1459
|
|
163 37 163 1459 169 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 = 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= 1
|
|
cart. coord. in units 2pi/a_0
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
G cutoff = 126.4975 ( 730 G-vectors) FFT grid: ( 15, 15, 15)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.01 Mb ( 85, 4)
|
|
NL pseudopotentials 0.01 Mb ( 85, 8)
|
|
Each V/rho on FFT grid 0.05 Mb ( 3375)
|
|
Each G-vector array 0.01 Mb ( 730)
|
|
G-vector shells 0.00 Mb ( 43)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 0.01 Mb ( 85, 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: 3.6 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
|
|
|
|
total cpu time spent up to now is 0.05 secs
|
|
|
|
total energy = -14.50066832 Ry
|
|
Harris-Foulkes estimate = -14.62975648 Ry
|
|
estimated scf accuracy < 0.33396489 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.17E-03, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.05 secs
|
|
|
|
total energy = -14.51763942 Ry
|
|
Harris-Foulkes estimate = -14.51965716 Ry
|
|
estimated scf accuracy < 0.01051115 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.31E-04, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.05 secs
|
|
|
|
total energy = -14.51874880 Ry
|
|
Harris-Foulkes estimate = -14.51870957 Ry
|
|
estimated scf accuracy < 0.00023474 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.93E-06, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.06 secs
|
|
|
|
total energy = -14.51875877 Ry
|
|
Harris-Foulkes estimate = -14.51875861 Ry
|
|
estimated scf accuracy < 0.00000122 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.53E-08, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.06 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 85 PWs) bands (ev):
|
|
|
|
-4.9981 7.2915 7.2915 7.2915
|
|
|
|
! total energy = -14.51875981 Ry
|
|
Harris-Foulkes estimate = -14.51875978 Ry
|
|
estimated scf accuracy < 0.00000006 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 5.79467205 Ry
|
|
hartree contribution = 1.63736774 Ry
|
|
xc contribution = -5.05104102 Ry
|
|
ewald contribution = -16.89975858 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 415.09
|
|
0.00282175 0.00000000 0.00000000 415.09 0.00 0.00
|
|
0.00000000 0.00282175 0.00000000 0.00 415.09 0.00
|
|
0.00000000 0.00000000 0.00282175 0.00 0.00 415.09
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
electrons : 0.01s CPU 0.01s 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 : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 11 calls)
|
|
regterg : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
rdiaghg : 0.00s CPU 0.00s WALL ( 14 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 15 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 26 calls)
|
|
fftw : 0.00s CPU 0.00s WALL ( 74 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
|
|
PWSCF : 0.09s CPU 0.10s WALL
|
|
|
|
|
|
This run was terminated on: 7:48:47 25Mar2011
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|