mirror of https://gitlab.com/QEF/q-e.git
299 lines
11 KiB
Plaintext
299 lines
11 KiB
Plaintext
|
|
Program PWSCF v.6.0 (svn rev. 13188M) starts on 7Dec2016 at 16:43:28
|
|
|
|
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
|
|
|
|
Parallel version (MPI), running on 4 processors
|
|
R & G space division: proc/nbgrp/npool/nimage = 4
|
|
Waiting for input...
|
|
Reading input from standard input
|
|
|
|
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
|
|
file H.pz-vbc.UPF: wavefunction(s) 1S renormalized
|
|
|
|
gamma-point specific algorithms are used
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 78 78 20 927 927 113
|
|
Max 79 79 22 932 932 116
|
|
Sum 313 313 85 3719 3719 459
|
|
|
|
|
|
Title:
|
|
Test Silane SiH4 gamma only
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 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 ( 1 1 0 0 0 0)
|
|
|
|
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 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/pietro/espresso-svn/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
|
|
|
|
PseudoPot. # 2 for H read from file:
|
|
/home/pietro/espresso-svn/pseudo/H.pz-vbc.UPF
|
|
MD5 check sum: 90becb985b714f09656c73597998d266
|
|
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) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat 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/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
|
|
|
|
Dense grid: 1860 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 0.46Mb
|
|
|
|
Estimated total allocated dynamical RAM > 1.83Mb
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.99940, renormalised to 8.00000
|
|
Starting wfc are 8 randomized atomic wfcs
|
|
|
|
total cpu time spent up to now is 0.0 secs
|
|
|
|
per-process dynamical memory: 4.1 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 0.1 secs
|
|
|
|
total energy = -11.96379968 Ry
|
|
Harris-Foulkes estimate = -12.15353728 Ry
|
|
estimated scf accuracy < 0.40442976 Ry
|
|
|
|
iteration # 2 ecut= 16.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.06E-03, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -11.99834952 Ry
|
|
Harris-Foulkes estimate = -12.00442920 Ry
|
|
estimated scf accuracy < 0.01521937 Ry
|
|
|
|
iteration # 3 ecut= 16.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.90E-04, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -11.99931368 Ry
|
|
Harris-Foulkes estimate = -11.99941504 Ry
|
|
estimated scf accuracy < 0.00051514 Ry
|
|
|
|
iteration # 4 ecut= 16.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.44E-06, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -11.99941150 Ry
|
|
Harris-Foulkes estimate = -11.99943737 Ry
|
|
estimated scf accuracy < 0.00006410 Ry
|
|
|
|
iteration # 5 ecut= 16.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.01E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -11.99940294 Ry
|
|
Harris-Foulkes estimate = -11.99945987 Ry
|
|
estimated scf accuracy < 0.00010873 Ry
|
|
|
|
iteration # 6 ecut= 16.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 8.01E-07, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -11.99942060 Ry
|
|
Harris-Foulkes estimate = -11.99942068 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 7 ecut= 16.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.55E-09, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -11.99942080 Ry
|
|
Harris-Foulkes estimate = -11.99942083 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 8 ecut= 16.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.30E-09, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
total energy = -11.99942079 Ry
|
|
Harris-Foulkes estimate = -11.99942080 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 9 ecut= 16.00 Ry beta=0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.24E-10, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 230 PWs) bands (ev):
|
|
|
|
-9.6574 -2.6322 -2.6322 -2.6322
|
|
|
|
highest occupied level (ev): -2.6322
|
|
|
|
! total energy = -11.99942079 Ry
|
|
Harris-Foulkes estimate = -11.99942079 Ry
|
|
estimated scf accuracy < 1.8E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -3.08027992 Ry
|
|
hartree contribution = 3.68110754 Ry
|
|
xc contribution = -5.25812243 Ry
|
|
ewald contribution = -7.34212599 Ry
|
|
|
|
convergence has been achieved in 9 iterations
|
|
|
|
Forces acting on atoms (Cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00001386 0.00001386 0.00001386
|
|
atom 3 type 2 force = -0.00001386 -0.00001386 0.00001386
|
|
atom 4 type 2 force = -0.00001386 0.00001386 -0.00001386
|
|
atom 5 type 2 force = 0.00001386 -0.00001386 -0.00001386
|
|
|
|
Total force = 0.000048 Total SCF correction = 0.000001
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= 149.07
|
|
0.00101339 -0.00000000 0.00000000 149.07 -0.00 0.00
|
|
-0.00000000 0.00101339 -0.00000000 -0.00 149.07 -0.00
|
|
0.00000000 -0.00000000 0.00101339 0.00 -0.00 149.07
|
|
|
|
|
|
Writing output data file sih4.save
|
|
|
|
init_run : 0.03s CPU 0.03s WALL ( 1 calls)
|
|
electrons : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
forces : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
stress : 0.00s CPU 0.01s 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 ( 9 calls)
|
|
sum_band : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
v_of_rho : 0.02s CPU 0.01s WALL ( 10 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 19 calls)
|
|
regterg : 0.01s CPU 0.01s WALL ( 9 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.01s CPU 0.01s WALL ( 28 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 18 calls)
|
|
rdiaghg : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 0.01s CPU 0.01s WALL ( 28 calls)
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 28 calls)
|
|
vloc_psi : 0.01s CPU 0.01s WALL ( 28 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 28 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 33 calls)
|
|
fft : 0.02s CPU 0.01s WALL ( 44 calls)
|
|
fftw : 0.00s CPU 0.01s WALL ( 130 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Parallel routines
|
|
fft_scatter : 0.00s CPU 0.00s WALL ( 174 calls)
|
|
|
|
PWSCF : 0.14s CPU 0.16s WALL
|
|
|
|
|
|
This run was terminated on: 16:43:28 7Dec2016
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|