scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/examples/example09/reference/sih4.scf.out

265 lines
9.9 KiB
Plaintext
Raw Blame History

Program PWSCF v.4.0 starts ...
Today is 28Apr2008 at 15:51:38
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
gamma-point specific algorithms are used
Title:
Test Silane SiH4 gamma only
bravais-lattice index = 2
lattice parameter (a_0) = 12.0000 a.u.
unit-cell volume = 432.0000 (a.u.)^3
number of atoms/cell = 5
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 16.0000 Ry
charge density cutoff = 64.0000 Ry
convergence threshold = 1.0E-08
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
celldm(1)= 12.000000 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
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
PseudoPot. # 2 for H read from file H.vbc.UPF
Pseudo is Norm-conserving, Zval = 1.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 131 points, 0 beta functions with:
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
H 1.00 1.00800 H ( 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 H tau( 2) = ( 0.1285307 0.1285307 0.1285307 )
3 H tau( 3) = ( -0.1285307 -0.1285307 0.1285307 )
4 H tau( 4) = ( -0.1285307 0.1285307 -0.1285307 )
5 H tau( 5) = ( 0.1285307 -0.1285307 -0.1285307 )
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 = 233.4440 ( 1860 G-vectors) FFT grid: ( 24, 24, 24)
Largest allocated arrays est. size (Mb) dimensions
Kohn-Sham Wavefunctions 0.01 Mb ( 230, 4)
NL pseudopotentials 0.01 Mb ( 230, 4)
Each V/rho on FFT grid 0.21 Mb ( 13824)
Each G-vector array 0.01 Mb ( 1860)
G-vector shells 0.00 Mb ( 80)
Largest temporary arrays est. size (Mb) dimensions
Auxiliary wavefunctions 0.03 Mb ( 230, 16)
Each subspace H/S matrix 0.00 Mb ( 16, 16)
Each <psi_i|beta_j> matrix 0.00 Mb ( 4, 4)
Arrays for rho mixing 1.69 Mb ( 13824, 8)
Initial potential from superposition of free atoms
starting charge 7.99940, renormalised to 8.00000
Starting wfc are 8 atomic wfcs
total cpu time spent up to now is 0.04 secs
per-process dynamical memory: 5.0 Mb
Self-consistent Calculation
iteration # 1 ecut= 16.00 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 = -11.96447953 Ry
Harris-Foulkes estimate = -12.15375568 Ry
estimated scf accuracy < 0.40362829 Ry
iteration # 2 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 5.05E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.06 secs
total energy = -11.99834192 Ry
Harris-Foulkes estimate = -12.00450226 Ry
estimated scf accuracy < 0.01536778 Ry
iteration # 3 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.92E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.07 secs
total energy = -11.99930785 Ry
Harris-Foulkes estimate = -11.99942176 Ry
estimated scf accuracy < 0.00052994 Ry
iteration # 4 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 6.62E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.08 secs
total energy = -11.99941209 Ry
Harris-Foulkes estimate = -11.99943538 Ry
estimated scf accuracy < 0.00005983 Ry
iteration # 5 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.48E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.09 secs
total energy = -11.99940496 Ry
Harris-Foulkes estimate = -11.99945442 Ry
estimated scf accuracy < 0.00009377 Ry
iteration # 6 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 7.48E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.11 secs
total energy = -11.99942065 Ry
Harris-Foulkes estimate = -11.99942078 Ry
estimated scf accuracy < 0.00000038 Ry
iteration # 7 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 4.71E-09, avg # of iterations = 2.0
total cpu time spent up to now is 0.12 secs
total energy = -11.99942079 Ry
Harris-Foulkes estimate = -11.99942084 Ry
estimated scf accuracy < 0.00000012 Ry
iteration # 8 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 1.49E-09, avg # of iterations = 1.0
total cpu time spent up to now is 0.13 secs
total energy = -11.99942079 Ry
Harris-Foulkes estimate = -11.99942080 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 9 ecut= 16.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 2.44E-10, avg # of iterations = 2.0
total cpu time spent up to now is 0.14 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 230 PWs) bands (ev):
-9.6573 -2.6322 -2.6322 -2.6322
! total energy = -11.99942079 Ry
Harris-Foulkes estimate = -11.99942080 Ry
estimated scf accuracy < 7.6E-09 Ry
The total energy is the sum of the following terms:
one-electron contribution = -3.08023724 Ry
hartree contribution = 3.68106170 Ry
xc contribution = -5.25811926 Ry
ewald contribution = -7.34212599 Ry
convergence has been achieved in 9 iterations
Forces acting on atoms (Ry/au):
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 2 force = 0.00001883 0.00001883 0.00001883
atom 3 type 2 force = -0.00001883 -0.00001883 0.00001883
atom 4 type 2 force = -0.00001883 0.00001883 -0.00001883
atom 5 type 2 force = 0.00001883 -0.00001883 -0.00001883
Total force = 0.000065 Total SCF correction = 0.000044
entering subroutine stress ...
total stress (Ry/bohr**3) (kbar) P= 149.05
0.00101325 0.00000000 0.00000000 149.05 0.00 0.00
0.00000000 0.00101325 0.00000000 0.00 149.05 0.00
0.00000000 0.00000000 0.00101325 0.00 0.00 149.05
Writing output data file sih4.save
PWSCF : 0.18s CPU time, 0.20s wall time
init_run : 0.03s CPU
electrons : 0.10s CPU
forces : 0.00s CPU
stress : 0.01s CPU
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.00s CPU
Called by electrons:
c_bands : 0.03s CPU ( 9 calls, 0.004 s avg)
sum_band : 0.02s CPU ( 9 calls, 0.002 s avg)
v_of_rho : 0.02s CPU ( 10 calls, 0.002 s avg)
mix_rho : 0.01s CPU ( 9 calls, 0.001 s avg)
Called by c_bands:
init_us_2 : 0.00s CPU ( 19 calls, 0.000 s avg)
regterg : 0.03s CPU ( 9 calls, 0.004 s avg)
Called by *egterg:
h_psi : 0.03s CPU ( 27 calls, 0.001 s avg)
g_psi : 0.00s CPU ( 17 calls, 0.000 s avg)
rdiaghg : 0.00s CPU ( 26 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.00s CPU ( 27 calls, 0.000 s avg)
General routines
calbec : 0.00s CPU ( 32 calls, 0.000 s avg)
cft3 : 0.02s CPU ( 35 calls, 0.000 s avg)
cft3s : 0.03s CPU ( 126 calls, 0.000 s avg)
davcio : 0.00s CPU ( 9 calls, 0.000 s avg)
Reference in New Issue View Git Blame Copy Permalink