mirror of https://gitlab.com/QEF/q-e.git
224 lines
8.5 KiB
Plaintext
224 lines
8.5 KiB
Plaintext
|
|
Program PWSCF v.5.3.0 (svn rev. 11957) starts on 8Jan2016 at 12: 1:54
|
|
|
|
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/quote
|
|
|
|
Serial version
|
|
Reading input from dft5.in
|
|
|
|
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
|
|
|
|
IMPORTANT: XC functional enforced from input :
|
|
Exchange-correlation = B86BPBE ( 1 4 22 4 0 0)
|
|
Any further DFT definition will be discarded
|
|
Please, verify this is what you really want
|
|
|
|
|
|
G-vector sticks info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Sum 163 163 55 1459 1459 283
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 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 = B86BPBE ( 1 4 22 4 0 0)
|
|
|
|
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 alat)
|
|
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/alat)
|
|
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:
|
|
/home/fs395/scratch/QE/espresso/test-suite/..//pseudo/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) found
|
|
(note: 24 additional sym.ops. were found but ignored
|
|
their fractional translations are incommensurate with FFT grid)
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat 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/alat
|
|
k( 1) = ( 0.2500000 0.2500000 0.2500000), wk = 0.5000000
|
|
k( 2) = ( 0.2500000 0.2500000 0.7500000), wk = 1.5000000
|
|
|
|
Dense grid: 1459 G-vectors FFT dimensions: ( 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 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
per-process dynamical memory: 1.0 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
|
|
|
|
Threshold (ethr) on eigenvalues was too large:
|
|
Diagonalizing with lowered threshold
|
|
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.71E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -15.82683067 Ry
|
|
Harris-Foulkes estimate = -15.84342801 Ry
|
|
estimated scf accuracy < 0.06977241 Ry
|
|
|
|
iteration # 2 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.72E-04, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -15.82952818 Ry
|
|
Harris-Foulkes estimate = -15.82952836 Ry
|
|
estimated scf accuracy < 0.00304771 Ry
|
|
|
|
iteration # 3 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.81E-05, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -15.82982125 Ry
|
|
Harris-Foulkes estimate = -15.82982147 Ry
|
|
estimated scf accuracy < 0.00005853 Ry
|
|
|
|
iteration # 4 ecut= 12.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 7.32E-07, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.2500 0.2500 0.2500 ( 180 PWs) bands (ev):
|
|
|
|
-4.8360 2.4062 5.5183 5.5183
|
|
|
|
k = 0.2500 0.2500 0.7500 ( 186 PWs) bands (ev):
|
|
|
|
-2.9054 -0.0469 2.7391 4.0442
|
|
|
|
highest occupied level (ev): 5.5183
|
|
|
|
! total energy = -15.82985475 Ry
|
|
Harris-Foulkes estimate = -15.82985457 Ry
|
|
estimated scf accuracy < 0.00000065 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = 4.81041299 Ry
|
|
hartree contribution = 1.12730688 Ry
|
|
xc contribution = -4.86781604 Ry
|
|
ewald contribution = -16.89975858 Ry
|
|
|
|
convergence has been achieved in 4 iterations
|
|
|
|
Writing output data file pwscf.save
|
|
|
|
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
electrons : 0.02s 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 : 0.01s CPU 0.01s WALL ( 5 calls)
|
|
sum_band : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 22 calls)
|
|
cegterg : 0.01s CPU 0.01s WALL ( 10 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.01s CPU 0.01s WALL ( 31 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 19 calls)
|
|
cdiaghg : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
|
|
Called by h_psi:
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 31 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 31 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 56 calls)
|
|
fftw : 0.01s CPU 0.01s WALL ( 274 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
|
|
|
|
PWSCF : 0.10s CPU 0.13s WALL
|
|
|
|
|
|
This run was terminated on: 12: 1:54 8Jan2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|