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Program PWSCF v.6.3 starts on 6Sep2018 at 12:28:34
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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 8 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 8
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
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 29 29 10 284 284 65
Max 30 30 11 285 285 68
Sum 235 235 85 2277 2277 531
bravais-lattice index = 2
lattice parameter (alat) = 10.2600 a.u.
unit-cell volume = 270.0114 (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 = 16.0000 Ry
charge density cutoff = 64.0000 Ry
convergence threshold = 1.0E-10
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)= 10.260000 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:
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Si.pz-vbc.UPF
MD5 check sum: a974d1b8727157e37210f3f86afb6210
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 28.08000 Si( 1.00)
48 Sym. Ops., with inversion, found (24 have fractional translation)
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= 6
cart. coord. in units 2pi/alat
k( 1) = ( -0.1666667 0.1666667 0.1666667), wk = 0.1481481
k( 2) = ( 0.5000000 -0.5000000 0.8333333), wk = 0.4444444
k( 3) = ( 0.1666667 -0.1666667 0.5000000), wk = 0.4444444
k( 4) = ( -0.1666667 -1.1666667 0.1666667), wk = 0.4444444
k( 5) = ( -0.5000000 -0.8333333 -0.1666667), wk = 0.4444444
k( 6) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0740741
Dense grid: 2277 G-vectors FFT dimensions: ( 20, 20, 20)
Estimated max dynamical RAM per process > 0.34 MB
Estimated total dynamical RAM > 2.72 MB
Initial potential from superposition of free atoms
starting charge 7.99901, renormalised to 8.00000
Starting wfcs are 8 randomized atomic wfcs
total cpu time spent up to now is 0.1 secs
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
Threshold (ethr) on eigenvalues was too large:
Diagonalizing with lowered threshold
Davidson diagonalization with overlap
ethr = 7.54E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.83444456 Ry
Harris-Foulkes estimate = -15.85461765 Ry
estimated scf accuracy < 0.05986098 Ry
iteration # 2 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.48E-04, avg # of iterations = 1.0
total cpu time spent up to now is 0.1 secs
total energy = -15.83734266 Ry
Harris-Foulkes estimate = -15.83766010 Ry
estimated scf accuracy < 0.00215959 Ry
iteration # 3 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.70E-05, avg # of iterations = 2.5
total cpu time spent up to now is 0.1 secs
total energy = -15.83774327 Ry
Harris-Foulkes estimate = -15.83777185 Ry
estimated scf accuracy < 0.00006501 Ry
iteration # 4 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 8.13E-07, avg # of iterations = 2.3
total cpu time spent up to now is 0.1 secs
total energy = -15.83775924 Ry
Harris-Foulkes estimate = -15.83776170 Ry
estimated scf accuracy < 0.00000557 Ry
iteration # 5 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 6.97E-08, avg # of iterations = 2.0
total cpu time spent up to now is 0.1 secs
total energy = -15.83776009 Ry
Harris-Foulkes estimate = -15.83776012 Ry
estimated scf accuracy < 0.00000006 Ry
iteration # 6 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 7.43E-10, avg # of iterations = 2.8
total cpu time spent up to now is 0.1 secs
total energy = -15.83776011 Ry
Harris-Foulkes estimate = -15.83776011 Ry
estimated scf accuracy < 9.3E-10 Ry
iteration # 7 ecut= 16.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.17E-11, avg # of iterations = 2.5
total cpu time spent up to now is 0.1 secs
End of self-consistent calculation
k =-0.1667 0.1667 0.1667 ( 295 PWs) bands (ev):
-5.4967 3.6957 5.6238 5.6238
k = 0.5000-0.5000 0.8333 ( 295 PWs) bands (ev):
-3.7440 0.0718 3.0087 4.7685
k = 0.1667-0.1667 0.5000 ( 294 PWs) bands (ev):
-4.5572 1.6534 4.0719 4.3166
k =-0.1667-1.1667 0.1667 ( 290 PWs) bands (ev):
-2.7838 -0.4549 2.4110 3.5032
k =-0.5000-0.8333-0.1667 ( 286 PWs) bands (ev):
-2.5685 -0.7453 2.0335 3.2881
k = 0.5000-0.5000-0.5000 ( 272 PWs) bands (ev):
-3.5030 -0.9051 4.8715 4.8715
highest occupied level (ev): 5.6238
! total energy = -15.83776011 Ry
Harris-Foulkes estimate = -15.83776011 Ry
estimated scf accuracy < 5.6E-13 Ry
The total energy is the sum of the following terms:
one-electron contribution = 4.66609198 Ry
hartree contribution = 1.09245386 Ry
xc contribution = -4.79537637 Ry
ewald contribution = -16.80092958 Ry
convergence has been achieved in 7 iterations
Writing output data file Si.save/
init_run : 0.01s CPU 0.01s WALL ( 1 calls)
electrons : 0.05s CPU 0.06s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.01s CPU 0.01s WALL ( 1 calls)
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
hinit0 : 0.00s CPU 0.00s WALL ( 1 calls)
Called by electrons:
c_bands : 0.04s CPU 0.05s WALL ( 8 calls)
sum_band : 0.01s CPU 0.01s WALL ( 8 calls)
v_of_rho : 0.00s CPU 0.00s WALL ( 8 calls)
mix_rho : 0.00s CPU 0.00s WALL ( 8 calls)
Called by c_bands:
init_us_2 : 0.00s CPU 0.00s WALL ( 102 calls)
cegterg : 0.04s CPU 0.04s WALL ( 48 calls)
Called by sum_band:
Called by *egterg:
h_psi : 0.03s CPU 0.03s WALL ( 151 calls)
g_psi : 0.00s CPU 0.00s WALL ( 97 calls)
cdiaghg : 0.01s CPU 0.01s WALL ( 139 calls)
Called by h_psi:
h_psi:pot : 0.03s CPU 0.03s WALL ( 151 calls)
h_psi:calbec : 0.00s CPU 0.00s WALL ( 151 calls)
vloc_psi : 0.03s CPU 0.03s WALL ( 151 calls)
add_vuspsi : 0.00s CPU 0.00s WALL ( 151 calls)
General routines
calbec : 0.00s CPU 0.00s WALL ( 151 calls)
fft : 0.00s CPU 0.00s WALL ( 24 calls)
ffts : 0.00s CPU 0.00s WALL ( 8 calls)
fftw : 0.03s CPU 0.03s WALL ( 1328 calls)
Parallel routines
fft_scatt_xy : 0.00s CPU 0.00s WALL ( 1360 calls)
fft_scatt_yz : 0.02s CPU 0.02s WALL ( 1360 calls)
PWSCF : 0.11s CPU 0.13s WALL
This run was terminated on: 12:28:34 6Sep2018
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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