mirror of https://gitlab.com/QEF/q-e.git
268 lines
11 KiB
Plaintext
268 lines
11 KiB
Plaintext
|
|
Program PWSCF v.4.1 starts ...
|
|
Today is 18Jul2009 at 10:45:18
|
|
|
|
For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW
|
|
|
|
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.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
|
|
|
|
Atomic positions and unit cell read from directory:
|
|
/home/giannozz/tmp/cp_91.save/
|
|
|
|
|
|
gamma-point specific algorithms are used
|
|
|
|
|
|
|
|
bravais-lattice index = 8
|
|
lattice parameter (a_0) = 9.2899 a.u.
|
|
unit-cell volume = 1526.9015 (a.u.)^3
|
|
number of atoms/cell = 18
|
|
number of atomic types = 2
|
|
number of electrons = 96.00
|
|
number of Kohn-Sham states= 48
|
|
kinetic-energy cutoff = 20.0000 Ry
|
|
charge density cutoff = 150.0000 Ry
|
|
convergence threshold = 1.0E-06
|
|
mixing beta = 0.3000
|
|
number of iterations used = 8 plain mixing
|
|
Exchange-correlation = SLA PZ NOGX NOGC (1100)
|
|
A smooth kinetic-energy cutoff is imposed at 16.0000 Ry
|
|
height of the smooth step-function = 150.0000 Ry
|
|
width of the smooth step-function = 2.0000 Ry
|
|
|
|
|
|
celldm(1)= 9.289900 celldm(2)= 1.732060 celldm(3)= 1.099550
|
|
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 1.732060 0.000000 )
|
|
a(3) = ( 0.000000 0.000000 1.099550 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/a_0)
|
|
b(1) = ( 1.000000 0.000000 0.000000 )
|
|
b(2) = ( 0.000000 0.577347 0.000000 )
|
|
b(3) = ( 0.000000 0.000000 0.909463 )
|
|
|
|
|
|
PseudoPot. # 1 for O read from file O.pz-rrkjus.UPF
|
|
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
|
|
|
|
|
|
PseudoPot. # 2 for Si read from file Si.pz-vbc.UPF
|
|
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
|
|
O 6.00 16.00000 O ( 1.00)
|
|
Si 4.00 28.00000 Si( 1.00)
|
|
|
|
No symmetry!
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (a_0 units)
|
|
1 O tau( 1) = ( 0.3432000 1.5966125 0.1322759 )
|
|
2 O tau( 2) = ( 0.8431000 0.7305827 0.1322759 )
|
|
3 O tau( 3) = ( 0.2233000 0.6453654 0.5099713 )
|
|
4 O tau( 4) = ( 0.7234000 1.5115684 0.5099713 )
|
|
5 O tau( 5) = ( 0.4266000 1.2131345 0.8480830 )
|
|
6 O tau( 6) = ( 0.9266000 0.3469315 0.8480830 )
|
|
7 O tau( 7) = ( 0.4266000 0.5187518 0.9845371 )
|
|
8 O tau( 8) = ( 0.9266000 1.3847816 0.9845371 )
|
|
9 O tau( 9) = ( 0.3431000 0.1352739 0.6006842 )
|
|
10 O tau( 10) = ( 0.8432000 1.0013036 0.6006842 )
|
|
11 O tau( 11) = ( 0.2234000 1.0863477 0.2232087 )
|
|
12 O tau( 12) = ( 0.7233000 0.2203180 0.2232087 )
|
|
13 Si tau( 13) = ( 0.0311000 0.8660298 0.3664800 )
|
|
14 Si tau( 14) = ( 0.5311000 0.0000000 0.3664800 )
|
|
15 Si tau( 15) = ( 0.2297000 1.3215614 -0.0045082 )
|
|
16 Si tau( 16) = ( 0.7297000 0.4555317 -0.0045082 )
|
|
17 Si tau( 17) = ( 0.2297000 0.4104981 0.7375782 )
|
|
18 Si tau( 18) = ( 0.7297000 1.2765279 0.7375782 )
|
|
|
|
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 = 327.9092 ( 23643 G-vectors) FFT grid: ( 40, 64, 40)
|
|
G cutoff = 174.8849 ( 9216 G-vectors) smooth grid: ( 27, 45, 30)
|
|
|
|
Largest allocated arrays est. size (Mb) dimensions
|
|
Kohn-Sham Wavefunctions 0.84 Mb ( 1153, 48)
|
|
NL pseudopotentials 2.11 Mb ( 1153, 120)
|
|
Each V/rho on FFT grid 1.56 Mb ( 102400)
|
|
Each G-vector array 0.18 Mb ( 23643)
|
|
G-vector shells 0.05 Mb ( 6537)
|
|
Largest temporary arrays est. size (Mb) dimensions
|
|
Auxiliary wavefunctions 1.69 Mb ( 1153, 192)
|
|
Each subspace H/S matrix 0.28 Mb ( 192, 192)
|
|
Each <psi_i|beta_j> matrix 0.04 Mb ( 120, 48)
|
|
Arrays for rho mixing 12.50 Mb ( 102400, 8)
|
|
|
|
The initial density is read from file :
|
|
/home/giannozz/tmp/cp_91.save/charge-density.dat
|
|
|
|
Starting wfc from file
|
|
|
|
total cpu time spent up to now is 0.77 secs
|
|
|
|
per-process dynamical memory: 19.5 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-05, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 1.47 secs
|
|
|
|
total energy = -423.95900311 Ry
|
|
Harris-Foulkes estimate = -424.29413056 Ry
|
|
estimated scf accuracy < 0.98236651 Ry
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.02E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 1.89 secs
|
|
|
|
total energy = -423.92493471 Ry
|
|
Harris-Foulkes estimate = -424.01528280 Ry
|
|
estimated scf accuracy < 0.24791747 Ry
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.58E-04, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.33 secs
|
|
|
|
total energy = -423.94196594 Ry
|
|
Harris-Foulkes estimate = -423.95413051 Ry
|
|
estimated scf accuracy < 0.03983467 Ry
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.15E-05, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 2.79 secs
|
|
|
|
total energy = -423.94430689 Ry
|
|
Harris-Foulkes estimate = -423.94683470 Ry
|
|
estimated scf accuracy < 0.00590305 Ry
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.15E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.25 secs
|
|
|
|
total energy = -423.94539617 Ry
|
|
Harris-Foulkes estimate = -423.94546988 Ry
|
|
estimated scf accuracy < 0.00035623 Ry
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.71E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.70 secs
|
|
|
|
total energy = -423.94543631 Ry
|
|
Harris-Foulkes estimate = -423.94543890 Ry
|
|
estimated scf accuracy < 0.00004542 Ry
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 4.73E-08, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 4.11 secs
|
|
|
|
total energy = -423.94544132 Ry
|
|
Harris-Foulkes estimate = -423.94543942 Ry
|
|
estimated scf accuracy < 0.00000295 Ry
|
|
|
|
iteration # 8 ecut= 20.00 Ry beta=0.30
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.08E-09, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 4.55 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1153 PWs) bands (ev):
|
|
|
|
-18.2844 -17.8141 -17.4161 -16.9520 -16.8913 -16.8632 -16.4172 -16.3979
|
|
-16.3793 -16.3643 -16.3366 -16.3294 -6.2438 -6.1862 -6.0203 -5.3554
|
|
-3.7774 -3.3166 -3.3158 -3.2831 -3.2644 -3.0682 -3.0292 -2.3647
|
|
-0.8642 -0.7241 -0.7000 -0.6302 -0.5778 -0.3165 -0.2646 0.1292
|
|
0.1791 0.5693 0.5959 0.9622 0.9939 1.0235 1.1965 1.3415
|
|
1.3705 1.4063 1.6916 1.7443 2.1154 2.1246 2.2001 2.3807
|
|
|
|
! total energy = -423.94544394 Ry
|
|
Harris-Foulkes estimate = -423.94544179 Ry
|
|
estimated scf accuracy < 0.00000063 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -187.19694966 Ry
|
|
hartree contribution = 139.97602944 Ry
|
|
xc contribution = -97.05374318 Ry
|
|
ewald contribution = -279.67078054 Ry
|
|
|
|
convergence has been achieved in 8 iterations
|
|
|
|
Writing output data file cp_91.save
|
|
|
|
PWSCF : 4.61s CPU time, 4.79s wall time
|
|
|
|
init_run : 0.73s CPU
|
|
electrons : 3.78s CPU
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU
|
|
potinit : 0.03s CPU
|
|
|
|
Called by electrons:
|
|
c_bands : 1.46s CPU ( 8 calls, 0.183 s avg)
|
|
sum_band : 1.13s CPU ( 8 calls, 0.141 s avg)
|
|
v_of_rho : 0.14s CPU ( 9 calls, 0.015 s avg)
|
|
newd : 1.00s CPU ( 9 calls, 0.112 s avg)
|
|
mix_rho : 0.06s CPU ( 8 calls, 0.007 s avg)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU ( 16 calls, 0.001 s avg)
|
|
regterg : 1.41s CPU ( 8 calls, 0.176 s avg)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.92s CPU ( 27 calls, 0.034 s avg)
|
|
s_psi : 0.07s CPU ( 27 calls, 0.003 s avg)
|
|
g_psi : 0.04s CPU ( 19 calls, 0.002 s avg)
|
|
rdiaghg : 0.12s CPU ( 26 calls, 0.005 s avg)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.07s CPU ( 27 calls, 0.003 s avg)
|
|
|
|
General routines
|
|
calbec : 0.11s CPU ( 35 calls, 0.003 s avg)
|
|
cft3 : 0.15s CPU ( 67 calls, 0.002 s avg)
|
|
cft3s : 0.74s CPU ( 1347 calls, 0.001 s avg)
|
|
interpolate : 0.07s CPU ( 17 calls, 0.004 s avg)
|
|
davcio : 0.00s CPU ( 11 calls, 0.000 s avg)
|
|
|