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Program PWSCF v.7.4 starts on 12Jan2025 at 13:56:47
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);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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 1 processors
MPI processes distributed on 1 nodes
1415 MiB available memory on the printing compute node when the environment starts
Waiting for input...
Reading input from standard input
Message from routine read_cards :
DEPRECATED: no units specified in CELL_PARAMETERS card
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) = 4
file C.UPF: wavefunction(s) 3d renormalized
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
Subspace diagonalization in iterative solution of the eigenvalue problem:
a serial algorithm will be used
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 187 187 61 1687 1687 339
Using Slab Decomposition
bravais-lattice index = 0
lattice parameter (alat) = 8.2370 a.u.
unit-cell volume = 139.7163 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 2
number of electrons = 8.00
number of Kohn-Sham states= 4
kinetic-energy cutoff = 20.0000 Ry
charge density cutoff = 80.0000 Ry
scf 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 0)
celldm(1)= 8.237000 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:
../../pseudo/Si.pz-vbc.UPF
MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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 C read from file:
../../pseudo/C.UPF
MD5 check sum: 4781e8ce5ee01a432381f51d0ea25c53
Pseudo is Norm-conserving, Zval = 4.0
Generated by new atomic code, or converted to UPF format
Using radial grid of 461 points, 2 beta functions with:
l(1) = 0
l(2) = 1
atomic species valence mass pseudopotential
Si 4.00 28.08550 Si( 1.00)
C 4.00 12.01078 C ( 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 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
number of k points= 16
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
k( 2) = ( -0.1666667 0.1666667 -0.1666667), wk = 0.0740741
k( 3) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
k( 4) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0370370
k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
k( 6) = ( -0.1666667 0.5000000 -0.1666667), wk = 0.2222222
k( 7) = ( 0.6666667 -0.3333333 0.6666667), wk = 0.2222222
k( 8) = ( 0.5000000 -0.1666667 0.5000000), wk = 0.2222222
k( 9) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1111111
k( 10) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0555556
k( 11) = ( 0.8333333 -0.1666667 0.8333333), wk = 0.2222222
k( 12) = ( 0.6666667 -0.0000000 0.6666667), wk = 0.1111111
k( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0277778
k( 14) = ( 0.6666667 -0.3333333 1.0000000), wk = 0.2222222
k( 15) = ( 0.5000000 -0.1666667 0.8333333), wk = 0.2222222
k( 16) = ( -0.3333333 -1.0000000 0.0000000), wk = 0.1111111
Dense grid: 1687 G-vectors FFT dimensions: ( 18, 18, 18)
Estimated max dynamical RAM per process > 1.58 MB
Initial potential from superposition of free atoms
starting charge 7.9995, renormalised to 8.0000
Starting wfcs are 13 randomized atomic wfcs
total cpu time spent up to now is 0.2 secs
Self-consistent Calculation
iteration # 1 ecut= 20.00 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 0.2 secs
total energy = -19.10321026 Ry
estimated scf accuracy < 0.22117215 Ry
iteration # 2 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.76E-03, avg # of iterations = 2.0
total cpu time spent up to now is 0.2 secs
total energy = -19.15726268 Ry
estimated scf accuracy < 0.03826069 Ry
iteration # 3 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.78E-04, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -19.16160689 Ry
estimated scf accuracy < 0.00096561 Ry
iteration # 4 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.21E-05, avg # of iterations = 2.6
total cpu time spent up to now is 0.3 secs
total energy = -19.16187272 Ry
estimated scf accuracy < 0.00036157 Ry
iteration # 5 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 4.52E-06, avg # of iterations = 2.0
total cpu time spent up to now is 0.3 secs
total energy = -19.16196215 Ry
estimated scf accuracy < 0.00002575 Ry
iteration # 6 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 3.22E-07, avg # of iterations = 2.0
total cpu time spent up to now is 0.4 secs
total energy = -19.16196336 Ry
estimated scf accuracy < 0.00000136 Ry
iteration # 7 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 2.9
total cpu time spent up to now is 0.4 secs
total energy = -19.16196422 Ry
estimated scf accuracy < 0.00000142 Ry
iteration # 8 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.70E-08, avg # of iterations = 1.2
total cpu time spent up to now is 0.4 secs
total energy = -19.16196426 Ry
estimated scf accuracy < 0.00000017 Ry
iteration # 9 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.10E-09, avg # of iterations = 2.1
total cpu time spent up to now is 0.4 secs
total energy = -19.16196431 Ry
estimated scf accuracy < 4.6E-09 Ry
iteration # 10 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 5.79E-11, avg # of iterations = 3.1
total cpu time spent up to now is 0.5 secs
total energy = -19.16196432 Ry
estimated scf accuracy < 2.4E-09 Ry
iteration # 11 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.97E-11, avg # of iterations = 2.3
total cpu time spent up to now is 0.5 secs
total energy = -19.16196431 Ry
estimated scf accuracy < 0.00000002 Ry
iteration # 12 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 2.97E-11, avg # of iterations = 3.0
total cpu time spent up to now is 0.5 secs
total energy = -19.16196431 Ry
estimated scf accuracy < 1.4E-10 Ry
iteration # 13 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.70E-12, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
total energy = -19.16196431 Ry
estimated scf accuracy < 2.1E-10 Ry
iteration # 14 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.70E-12, avg # of iterations = 1.0
total cpu time spent up to now is 0.6 secs
total energy = -19.16196431 Ry
estimated scf accuracy < 1.3E-10 Ry
iteration # 15 ecut= 20.00 Ry beta= 0.70
Davidson diagonalization with overlap
ethr = 1.66E-12, avg # of iterations = 2.0
total cpu time spent up to now is 0.6 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 ( 181 PWs) bands (ev):
-6.2082 9.8892 9.8892 9.8892
k =-0.1667 0.1667-0.1667 ( 205 PWs) bands (ev):
-5.6891 7.1345 9.3845 9.3845
k =-0.3333 0.3333-0.3333 ( 205 PWs) bands (ev):
-4.1691 3.1761 8.8154 8.8154
k = 0.5000-0.5000 0.5000 ( 210 PWs) bands (ev):
-2.7152 0.8133 8.5673 8.5673
k = 0.0000 0.3333 0.0000 ( 202 PWs) bands (ev):
-5.5065 7.7293 8.5626 8.5626
k =-0.1667 0.5000-0.1667 ( 214 PWs) bands (ev):
-4.3147 4.5926 7.7269 7.7984
k = 0.6667-0.3333 0.6667 ( 217 PWs) bands (ev):
-2.5741 1.5656 6.6972 7.7758
k = 0.5000-0.1667 0.5000 ( 211 PWs) bands (ev):
-3.1204 2.4094 6.2765 8.4268
k = 0.3333 0.0000 0.3333 ( 208 PWs) bands (ev):
-4.8202 5.5048 7.0855 9.3058
k = 0.0000 0.6667 0.0000 ( 218 PWs) bands (ev):
-3.4822 4.2748 6.8678 6.8678
k = 0.8333-0.1667 0.8333 ( 209 PWs) bands (ev):
-1.9574 2.5191 5.0998 6.7254
k = 0.6667-0.0000 0.6667 ( 220 PWs) bands (ev):
-1.6867 2.3345 3.7420 7.3048
k = 0.0000-1.0000 0.0000 ( 222 PWs) bands (ev):
-1.3336 1.5869 6.2507 6.2507
k = 0.6667-0.3333 1.0000 ( 210 PWs) bands (ev):
-2.9082 3.3935 5.3508 7.0902
k = 0.5000-0.1667 0.8333 ( 212 PWs) bands (ev):
-1.6632 2.0029 4.7022 6.3640
k =-0.3333-1.0000 0.0000 ( 208 PWs) bands (ev):
-1.1510 2.1310 4.9405 5.0314
highest occupied level (ev): 9.8892
! total energy = -19.16196431 Ry
estimated scf accuracy < 1.2E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 5.65211239 Ry
hartree contribution = 2.12869841 Ry
xc contribution = -6.01555192 Ry
ewald contribution = -20.92722320 Ry
convergence has been achieved in 15 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 = 0.00000000 0.00000000 0.00000000
Total force = 0.000000 Total SCF correction = 0.000000
Computing stress (Cartesian axis) and pressure
total stress (Ry/bohr**3) (kbar) P= -338.44
-0.00230070 0.00000000 0.00000000 -338.44 0.00 0.00
0.00000000 -0.00230070 0.00000000 0.00 -338.44 0.00
0.00000000 0.00000000 -0.00230070 0.00 0.00 -338.44
Writing all to output data dir ./sic.save/ :
XML data file, charge density, pseudopotentials, collected wavefunctions
init_run : 0.11s CPU 0.14s WALL ( 1 calls)
electrons : 0.42s CPU 0.44s WALL ( 1 calls)
forces : 0.00s CPU 0.00s WALL ( 1 calls)
stress : 0.01s CPU 0.01s WALL ( 1 calls)
Called by init_run:
wfcinit : 0.05s CPU 0.08s WALL ( 1 calls)
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
hinit0 : 0.05s CPU 0.05s WALL ( 1 calls)
Called by electrons:
c_bands : 0.35s CPU 0.36s WALL ( 15 calls)
sum_band : 0.06s CPU 0.06s WALL ( 15 calls)
v_of_rho : 0.01s CPU 0.01s WALL ( 16 calls)
mix_rho : 0.00s CPU 0.01s WALL ( 15 calls)
Called by c_bands:
init_us_2 : 0.01s CPU 0.01s WALL ( 528 calls)
cegterg : 0.34s CPU 0.35s WALL ( 240 calls)
Called by *egterg:
cdiaghg : 0.01s CPU 0.04s WALL ( 754 calls)
h_psi : 0.34s CPU 0.36s WALL ( 770 calls)
g_psi : 0.00s CPU 0.00s WALL ( 514 calls)
Called by h_psi:
h_psi:calbec : 0.01s CPU 0.01s WALL ( 770 calls)
vloc_psi : 0.33s CPU 0.34s WALL ( 770 calls)
0.00s GPU ( 770 calls)
add_vuspsi : 0.01s CPU 0.01s WALL ( 770 calls)
General routines
calbec : 0.01s CPU 0.01s WALL ( 1042 calls)
fft : 0.00s CPU 0.00s WALL ( 52 calls)
ffts : 0.00s CPU 0.00s WALL ( 15 calls)
fftw : 0.34s CPU 0.35s WALL ( 6958 calls)
Parallel routines
PWSCF : 0.57s CPU 0.63s WALL
This run was terminated on: 13:56:48 12Jan2025
=------------------------------------------------------------------------------=
JOB DONE.
=------------------------------------------------------------------------------=
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