mirror of https://gitlab.com/QEF/q-e.git
215 lines
8.2 KiB
Plaintext
215 lines
8.2 KiB
Plaintext
|
|
Program PWSCF v.3.2cvs starts ...
|
|
Today is 4Sep2007 at 22:12:53
|
|
|
|
Ultrasoft (Vanderbilt) Pseudopotentials
|
|
|
|
Current dimensions of program pwscf are:
|
|
|
|
ntypx = 10 npk = 40000 lmax = 3
|
|
nchix = 6 ndmx = 2500 nbrx = 14 nqfx = 8
|
|
|
|
|
|
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)
|
|
|
|
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.vbc.UPF
|
|
Pseudo is Norm-conserving, Zval = 4.0
|
|
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)
|
|
|
|
48 Sym.Ops. (with 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: ( 16, 16, 16)
|
|
|
|
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 0.06 Mb ( 4096)
|
|
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 0.50 Mb ( 4096, 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 0.12 secs
|
|
|
|
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 = 7.93E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.15 secs
|
|
|
|
total energy = -15.79103983 Ry
|
|
Harris-Foulkes estimate = -16.03270275 Ry
|
|
estimated scf accuracy < 0.06375741 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.97E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.17 secs
|
|
|
|
total energy = -15.79409517 Ry
|
|
Harris-Foulkes estimate = -15.79442220 Ry
|
|
estimated scf accuracy < 0.00230261 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.88E-05, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.18 secs
|
|
|
|
total energy = -15.79447768 Ry
|
|
Harris-Foulkes estimate = -15.79450039 Ry
|
|
estimated scf accuracy < 0.00006345 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.93E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.20 secs
|
|
|
|
total energy = -15.79449472 Ry
|
|
Harris-Foulkes estimate = -15.79449644 Ry
|
|
estimated scf accuracy < 0.00000455 Ry
|
|
|
|
iteration # 5 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.69E-08, avg # of iterations = 2.5
|
|
|
|
total cpu time spent up to now is 0.22 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
|
|
|
-4.8701 2.3792 5.5371 5.5371
|
|
|
|
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
|
|
|
-2.9165 -0.0653 2.6795 4.0355
|
|
|
|
! total energy = -15.79449556 Ry
|
|
Harris-Foulkes estimate = -15.79449558 Ry
|
|
estimated scf accuracy < 0.00000005 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 4.83378726 Ry
|
|
hartree contribution = 1.08428951 Ry
|
|
xc contribution = -4.81281375 Ry
|
|
ewald contribution = -16.89975858 Ry
|
|
|
|
convergence has been achieved in 5 iterations
|
|
|
|
|
|
entering subroutine stress ...
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -30.30
|
|
-0.00020597 0.00000000 0.00000000 -30.30 0.00 0.00
|
|
0.00000000 -0.00020597 0.00000000 0.00 -30.30 0.00
|
|
0.00000000 0.00000000 -0.00020597 0.00 0.00 -30.30
|
|
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
PWSCF : 0.28s CPU time, 0.36s wall time
|
|
|
|
init_run : 0.09s CPU
|
|
electrons : 0.09s CPU
|
|
stress : 0.02s CPU
|
|
|
|
|
|
electrons : 0.09s CPU
|
|
c_bands : 0.06s CPU ( 6 calls, 0.009 s avg)
|
|
sum_band : 0.02s CPU ( 6 calls, 0.003 s avg)
|
|
v_of_rho : 0.01s CPU ( 6 calls, 0.002 s avg)
|
|
v_h : 0.00s CPU ( 6 calls, 0.000 s avg)
|
|
v_xc : 0.01s CPU ( 6 calls, 0.002 s avg)
|
|
mix_rho : 0.00s CPU ( 6 calls, 0.000 s avg)
|
|
|
|
c_bands : 0.06s CPU ( 6 calls, 0.009 s avg)
|
|
init_us_2 : 0.00s CPU ( 28 calls, 0.000 s avg)
|
|
cegterg : 0.05s CPU ( 12 calls, 0.004 s avg)
|
|
|
|
sum_band : 0.02s CPU ( 6 calls, 0.003 s avg)
|
|
|
|
wfcrot : 0.01s CPU ( 2 calls, 0.003 s avg)
|
|
cegterg : 0.05s CPU ( 12 calls, 0.004 s avg)
|
|
h_psi : 0.04s CPU ( 35 calls, 0.001 s avg)
|
|
g_psi : 0.00s CPU ( 21 calls, 0.000 s avg)
|
|
overlap : 0.00s CPU ( 21 calls, 0.000 s avg)
|
|
diaghg : 0.01s CPU ( 31 calls, 0.000 s avg)
|
|
update : 0.00s CPU ( 21 calls, 0.000 s avg)
|
|
last : 0.00s CPU ( 12 calls, 0.000 s avg)
|
|
|
|
h_psi : 0.04s CPU ( 35 calls, 0.001 s avg)
|
|
init : 0.00s CPU ( 35 calls, 0.000 s avg)
|
|
firstfft : 0.02s CPU ( 142 calls, 0.000 s avg)
|
|
secondfft : 0.02s CPU ( 142 calls, 0.000 s avg)
|
|
add_vuspsi : 0.00s CPU ( 35 calls, 0.000 s avg)
|
|
|
|
General routines
|
|
ccalbec : 0.00s CPU ( 37 calls, 0.000 s avg)
|
|
cft3 : 0.00s CPU ( 22 calls, 0.000 s avg)
|
|
cft3s : 0.04s CPU ( 332 calls, 0.000 s avg)
|
|
davcio : 0.00s CPU ( 40 calls, 0.000 s avg)
|
|
|