[Thermo_pw-forum] thermo pw
ezekiel omeiza
ezekielpapaomeiza at gmail.com
Mon May 12 16:31:25 CEST 2025
Dear developer,
am trying to compute the mechanical properties of silicon using thermo_pw
this is my input file;
&control
calculation = 'scf'
pseudo_dir =
'/home/omeiza/DOWNLOADED/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS'
etot_conv_thr = 2.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = '.'
prefix = 'si'
tprnfor = .true.
tstress = .true.
verbosity = 'high'
/
&system
ibrav = 0
nat = 8
ntyp = 1
occupations = 'smearing'
smearing = 'mv'
degauss = 0.01
ecutwfc = 50.0
input_dft = 'pbe'
/
&electrons
diagonalization = 'david'
conv_thr = 1.0d-07
diagonalization = 'david'
startingwfc = 'file'
startingpot = 'file'
/
CELL_PARAMETERS angstrom
5.4661639157319968 0.0000000000000000 0.0000000000000000
0.0000000000000000 5.4661639157319968 0.0000000000000000
0.0000000000000000 0.0000000000000000 5.4661639157319968
K_POINTS automatic
4 4 4 0 0 0
ATOMIC_SPECIES
Si 28.086 Si.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS crystal
Si 0.8750000000000000 0.8750000000000000 0.8750000000000000
Si 0.8750000000000000 0.3750000000000000 0.3750000000000000
Si 0.3750000000000000 0.8750000000000000 0.3750000000000000
Si 0.3750000000000000 0.3750000000000000 0.8750000000000000
Si 0.1250000000000000 0.1250000000000000 0.1250000000000000
Si 0.1250000000000000 0.6250000000000000 0.6250000000000000
Si 0.6250000000000000 0.1250000000000000 0.6250000000000000
Si 0.6250000000000000 0.6250000000000000 0.1250000000000000
my control file;
&INPUT_THERMO
what='scf_elastic_constants'
frozen_ions = .false.
/
this is the output am getting;
Program THERMO_PW v.7.3.1 starts on 12May2025 at 15:14:23
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 2 processors
MPI processes distributed on 1 nodes
R & G space division: proc/nbgrp/npool/nimage = 2
9748 MiB available memory on the printing compute node when the
environment starts
Reading input from _temporary_1
file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PBE
( 1 4 3 4 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
Found identity + ( 0.0000 0.5000 0.5000) symmetry
This is a supercell, fractional translations are disabled
D_3d (-3m) is incompatible with the face centered cubic Bravais lattice
It is compatible with the
hexagonal Bravais lattice; ibrav= 4
trigonal Bravais lattice; ibrav= 5
trigonal Bravais lattice; ibrav= -5
You might want to change the Bravais lattice or to
understand why the symmetries are wrong before continuing
The point group or the Laue class are not used to reduce the number of
computed tensor components
Info: using nr1, nr2, nr3 values from input
Found identity + ( 0.0000 0.5000 0.5000) symmetry
This is a supercell, fractional translations are disabled
Computing the elastic constants
FFT mesh: ( 36, 36, 36 )
Bravais lattice:
ibrav= 2: face centered cubic
Cell parameters:
alat= 10.329600 a.u.
Starting primitive lattice vectors:
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 )
Starting reciprocal lattice vectors:
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 )
Starting atomic positions in Cartesian axes:
site n. atom positions (alat units)
1 Si tau( 1) = ( -0.8750000 0.8750000 0.8750000
)
2 Si tau( 2) = ( -0.6250000 0.3750000 0.6250000
)
3 Si tau( 3) = ( -0.3750000 0.6250000 0.6250000
)
4 Si tau( 4) = ( -0.6250000 0.6250000 0.3750000
)
5 Si tau( 5) = ( -0.1250000 0.1250000 0.1250000
)
6 Si tau( 6) = ( -0.3750000 0.6250000 0.3750000
)
7 Si tau( 7) = ( -0.6250000 0.3750000 0.3750000
)
8 Si tau( 8) = ( -0.3750000 0.3750000 0.6250000
)
Starting atomic positions in crystallographic axes:
site n. atom positions (cryst. coord.)
1 Si tau( 1) = ( 0.8750000 0.8750000 0.8750000 )
2 Si tau( 2) = ( 0.8750000 0.3750000 0.3750000 )
3 Si tau( 3) = ( 0.3750000 0.8750000 0.3750000 )
4 Si tau( 4) = ( 0.3750000 0.3750000 0.8750000 )
5 Si tau( 5) = ( 0.1250000 0.1250000 0.1250000 )
6 Si tau( 6) = ( 0.1250000 0.6250000 0.6250000 )
7 Si tau( 7) = ( 0.6250000 0.1250000 0.6250000 )
8 Si tau( 8) = ( 0.6250000 0.6250000 0.1250000 )
D_3d (-3m) is incompatible with the face centered cubic Bravais lattice
It is compatible with the
hexagonal Bravais lattice; ibrav= 4
trigonal Bravais lattice; ibrav= 5
trigonal Bravais lattice; ibrav= -5
You might want to change the Bravais lattice or to
understand why the symmetries are wrong before continuing
The point group or the Laue class are not used to reduce the number of
computed tensor components
12 Sym. Ops., with inversion, found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.000 0.000 0.000 )
( 0.000 1.000 0.000 )
( 0.000 0.000 1.000 )
isym = 2 180 deg rotation - cart. axis [1,1,0]
cryst. s( 2) = ( 0 -1 0 )
( -1 0 0 )
( 0 0 -1 )
cart. s( 2) = ( 0.000 1.000 0.000 )
( 1.000 0.000 0.000 )
( 0.000 0.000 -1.000 )
isym = 3 180 deg rotation - cart. axis [1,0,1]
cryst. s( 3) = ( -1 0 0 )
( 0 0 -1 )
( 0 -1 0 )
cart. s( 3) = ( 0.000 0.000 1.000 )
( 0.000 -1.000 0.000 )
( 1.000 0.000 0.000 )
isym = 4 180 deg rotation - cart. axis [0,1,-1]
cryst. s( 4) = ( 0 0 -1 )
( 0 -1 0 )
( -1 0 0 )
cart. s( 4) = ( -1.000 0.000 0.000 )
( 0.000 0.000 -1.000 )
( 0.000 -1.000 0.000 )
isym = 5 120 deg rotation - cart. axis [-1,1,1]
cryst. s( 5) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 5) = ( 0.000 -1.000 0.000 )
( 0.000 0.000 1.000 )
( -1.000 0.000 0.000 )
isym = 6 120 deg rotation - cart. axis [1,-1,-1]
cryst. s( 6) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 6) = ( 0.000 0.000 -1.000 )
( -1.000 0.000 0.000 )
( 0.000 1.000 0.000 )
isym = 7 inversion
cryst. s( 7) = ( -1 0 0 )
( 0 -1 0 )
( 0 0 -1 )
cart. s( 7) = ( -1.000 0.000 0.000 )
( 0.000 -1.000 0.000 )
( 0.000 0.000 -1.000 )
isym = 8 inv. 180 deg rotation - cart. axis [1,1,0]
cryst. s( 8) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 8) = ( 0.000 -1.000 0.000 )
( -1.000 0.000 0.000 )
( 0.000 0.000 1.000 )
isym = 9 inv. 180 deg rotation - cart. axis [1,0,1]
cryst. s( 9) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 9) = ( 0.000 0.000 -1.000 )
( 0.000 1.000 0.000 )
( -1.000 0.000 0.000 )
isym = 10 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s(10) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s(10) = ( 1.000 0.000 0.000 )
( 0.000 0.000 1.000 )
( 0.000 1.000 0.000 )
isym = 11 inv. 120 deg rotation - cart. axis [-1,1,1]
cryst. s(11) = ( 0 -1 0 )
( 0 0 -1 )
( -1 0 0 )
cart. s(11) = ( 0.000 1.000 0.000 )
( 0.000 0.000 -1.000 )
( 1.000 0.000 0.000 )
isym = 12 inv. 120 deg rotation - cart. axis [1,-1,-1]
cryst. s(12) = ( 0 0 -1 )
( -1 0 0 )
( 0 -1 0 )
cart. s(12) = ( 0.000 0.000 1.000 )
( 1.000 0.000 0.000 )
( 0.000 -1.000 0.000 )
point group D_3d (-3m)
there are 6 classes
the character table:
E 2C3 3C2' i 2S6 3s_d
A_1g 1.00 1.00 1.00 1.00 1.00 1.00
A_2g 1.00 1.00 -1.00 1.00 1.00 -1.00
E_g 2.00 -1.00 0.00 2.00 -1.00 0.00
A_1u 1.00 1.00 1.00 -1.00 -1.00 -1.00
A_2u 1.00 1.00 -1.00 -1.00 -1.00 1.00
E_u 2.00 -1.00 0.00 -2.00 1.00 0.00
the symmetry operations in each class and the name of the first
element:
E 1
identity
2C3 5 6
120 deg rotation - cart. axis [-1,1,1]
3C2' 2 4 3
180 deg rotation - cart. axis [1,1,0]
i 7
inversion
2S6 11 12
inv. 120 deg rotation - cart. axis [-1,1,1]
3s_d 8 10 9
inv. 180 deg rotation - cart. axis [1,1,0]
ibrav=0 or Bravais lattice not compatible with the point group.
The code will not use symmetry.
ibrav=0 use Laue class 2
I will use elastic constants with the form
( c11 c12 c13 c14 c15 c16 )
( c12 c22 c23 c24 c25 c26 )
( c13 c23 c33 c34 c35 c36 )
( c14 c24 c34 c44 c45 c46 )
( c15 c25 c35 c45 c55 c56 )
( c16 c26 c36 c46 c56 c66 )
It requires all six strains
for a total of 24 scf calculations
----------------------------------------------------------------------
Ions are relaxed in each calculation
----------------------------------------------------------------------
Total mass of this unit cell 224.6880 a.m.u.
Density of this solid 9137.66 kg/m^3 9.1377
g/cm^3
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine initialize_elastic_cons (2):
Incorrect lattice for triclinic system
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
can you pls advice me on what to do.
thanks.
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