<div dir="ltr"><br><br><div class="gmail_quote gmail_quote_container"><div dir="ltr" class="gmail_attr">---------- Forwarded message ---------<br>From: <strong class="gmail_sendername" dir="auto">ezekiel omeiza</strong> <span dir="auto"><<a href="mailto:ezekielpapaomeiza@gmail.com">ezekielpapaomeiza@gmail.com</a>></span><br>Date: Mon, May 12, 2025 at 3:31 PM<br>Subject: thermo pw<br>To: <<a href="mailto:thermo_pw-forum@lists.quantum-espresso.org">thermo_pw-forum@lists.quantum-espresso.org</a>><br></div><br><br><div dir="ltr"><div>Dear developer,</div><div>am trying to compute the mechanical properties of silicon using thermo_pw</div><div>this is my input file;</div><div> &control<br> calculation = 'scf'<br> pseudo_dir = '/home/omeiza/DOWNLOADED/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS'<br> etot_conv_thr = 2.0000000000d-05<br> forc_conv_thr = 1.0000000000d-04<br> outdir = '.'<br> prefix = 'si'<br> tprnfor = .true.<br> tstress = .true.<br> verbosity = 'high'<br> /<br> &system<br> ibrav = 0<br> nat = 8<br> ntyp = 1<br> occupations = 'smearing'<br> smearing = 'mv'<br> degauss = 0.01<br> ecutwfc = 50.0<br> input_dft = 'pbe'<br> /<br> &electrons<br> diagonalization = 'david'<br> conv_thr = 1.0d-07<br> diagonalization = 'david'<br> startingwfc = 'file'<br> startingpot = 'file'<br> /<br> CELL_PARAMETERS angstrom<br> 5.4661639157319968 0.0000000000000000 0.0000000000000000<br> 0.0000000000000000 5.4661639157319968 0.0000000000000000<br> 0.0000000000000000 0.0000000000000000 5.4661639157319968<br> K_POINTS automatic<br> 4 4 4 0 0 0<br>ATOMIC_SPECIES<br> Si 28.086 Si.pbe-n-kjpaw_psl.1.0.0.UPF<br>ATOMIC_POSITIONS crystal<br> Si 0.8750000000000000 0.8750000000000000 0.8750000000000000<br> Si 0.8750000000000000 0.3750000000000000 0.3750000000000000<br> Si 0.3750000000000000 0.8750000000000000 0.3750000000000000<br> Si 0.3750000000000000 0.3750000000000000 0.8750000000000000<br> Si 0.1250000000000000 0.1250000000000000 0.1250000000000000<br> Si 0.1250000000000000 0.6250000000000000 0.6250000000000000<br> Si 0.6250000000000000 0.1250000000000000 0.6250000000000000<br> Si 0.6250000000000000 0.6250000000000000 0.1250000000000000<br><br></div><div>my control file;</div><div>&INPUT_THERMO<br> what='scf_elastic_constants'<br> frozen_ions = .false.<br>/<br></div><div>this is the output am getting;</div><div><br> Program THERMO_PW v.7.3.1 starts on 12May2025 at 15:14:23 <br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please cite<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);<br> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);<br> URL <a href="http://www.quantum-espresso.org" target="_blank">http://www.quantum-espresso.org</a>", <br> in publications or presentations arising from this work. More details at<br> <a href="http://www.quantum-espresso.org/quote" target="_blank">http://www.quantum-espresso.org/quote</a><br><br> Parallel version (MPI), running on 2 processors<br><br> MPI processes distributed on 1 nodes<br> R & G space division: proc/nbgrp/npool/nimage = 2<br> 9748 MiB available memory on the printing compute node when the environment starts<br><br> Reading input from _temporary_1<br> file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized<br><br> IMPORTANT: XC functional enforced from input :<br> Exchange-correlation= PBE<br> ( 1 4 3 4 0 0 0)<br> Any further DFT definition will be discarded<br> Please, verify this is what you really want<br><br><br> Info: using nr1, nr2, nr3 values from input<br><br> Info: using nr1, nr2, nr3 values from input<br> Found identity + ( 0.0000 0.5000 0.5000) symmetry<br> This is a supercell, fractional translations are disabled<br><br> D_3d (-3m) is incompatible with the face centered cubic Bravais lattice<br> It is compatible with the <br> hexagonal Bravais lattice; ibrav= 4<br> trigonal Bravais lattice; ibrav= 5<br> trigonal Bravais lattice; ibrav= -5<br><br> You might want to change the Bravais lattice or to<br><br> understand why the symmetries are wrong before continuing<br> The point group or the Laue class are not used to reduce the number of <br> computed tensor components<br><br> Info: using nr1, nr2, nr3 values from input<br> Found identity + ( 0.0000 0.5000 0.5000) symmetry<br> This is a supercell, fractional translations are disabled<br><br><br> Computing the elastic constants <br><br> FFT mesh: ( 36, 36, 36 )<br><br> Bravais lattice:<br><br> ibrav= 2: face centered cubic<br> Cell parameters:<br><br> alat= 10.329600 a.u.<br><br><br> Starting primitive lattice vectors:<br> crystal axes: (cart. coord. in units of alat)<br><br> a(1) = ( -0.500000 0.000000 0.500000 ) <br> a(2) = ( 0.000000 0.500000 0.500000 ) <br> a(3) = ( -0.500000 0.500000 0.000000 ) <br><br> Starting reciprocal lattice vectors:<br> reciprocal axes: (cart. coord. in units 2 pi/alat)<br><br> b(1) = ( -1.000000 -1.000000 1.000000 ) <br> b(2) = ( 1.000000 1.000000 1.000000 ) <br> b(3) = ( -1.000000 1.000000 -1.000000 ) <br><br> Starting atomic positions in Cartesian axes:<br><br> site n. atom positions (alat units)<br> 1 Si tau( 1) = ( -0.8750000 0.8750000 0.8750000 )<br> 2 Si tau( 2) = ( -0.6250000 0.3750000 0.6250000 )<br> 3 Si tau( 3) = ( -0.3750000 0.6250000 0.6250000 )<br> 4 Si tau( 4) = ( -0.6250000 0.6250000 0.3750000 )<br> 5 Si tau( 5) = ( -0.1250000 0.1250000 0.1250000 )<br> 6 Si tau( 6) = ( -0.3750000 0.6250000 0.3750000 )<br> 7 Si tau( 7) = ( -0.6250000 0.3750000 0.3750000 )<br> 8 Si tau( 8) = ( -0.3750000 0.3750000 0.6250000 )<br><br> Starting atomic positions in crystallographic axes:<br><br> site n. atom positions (cryst. coord.)<br> 1 Si tau( 1) = ( 0.8750000 0.8750000 0.8750000 )<br> 2 Si tau( 2) = ( 0.8750000 0.3750000 0.3750000 )<br> 3 Si tau( 3) = ( 0.3750000 0.8750000 0.3750000 )<br> 4 Si tau( 4) = ( 0.3750000 0.3750000 0.8750000 )<br> 5 Si tau( 5) = ( 0.1250000 0.1250000 0.1250000 )<br> 6 Si tau( 6) = ( 0.1250000 0.6250000 0.6250000 )<br> 7 Si tau( 7) = ( 0.6250000 0.1250000 0.6250000 )<br> 8 Si tau( 8) = ( 0.6250000 0.6250000 0.1250000 )<br><br> D_3d (-3m) is incompatible with the face centered cubic Bravais lattice<br> It is compatible with the <br> hexagonal Bravais lattice; ibrav= 4<br> trigonal Bravais lattice; ibrav= 5<br> trigonal Bravais lattice; ibrav= -5<br><br> You might want to change the Bravais lattice or to<br><br> understand why the symmetries are wrong before continuing<br> The point group or the Laue class are not used to reduce the number of <br> computed tensor components<br><br> 12 Sym. Ops., with inversion, found<br><br><br> s frac. trans.<br><br> isym = 1 identity <br><br> cryst. s( 1) = ( 1 0 0 )<br> ( 0 1 0 )<br> ( 0 0 1 )<br><br> cart. s( 1) = ( 1.000 0.000 0.000 )<br> ( 0.000 1.000 0.000 )<br> ( 0.000 0.000 1.000 )<br><br><br> isym = 2 180 deg rotation - cart. axis [1,1,0] <br><br> cryst. s( 2) = ( 0 -1 0 )<br> ( -1 0 0 )<br> ( 0 0 -1 )<br><br> cart. s( 2) = ( 0.000 1.000 0.000 )<br> ( 1.000 0.000 0.000 )<br> ( 0.000 0.000 -1.000 )<br><br><br> isym = 3 180 deg rotation - cart. axis [1,0,1] <br><br> cryst. s( 3) = ( -1 0 0 )<br> ( 0 0 -1 )<br> ( 0 -1 0 )<br><br> cart. s( 3) = ( 0.000 0.000 1.000 )<br> ( 0.000 -1.000 0.000 )<br> ( 1.000 0.000 0.000 )<br><br><br> isym = 4 180 deg rotation - cart. axis [0,1,-1] <br><br> cryst. s( 4) = ( 0 0 -1 )<br> ( 0 -1 0 )<br> ( -1 0 0 )<br><br> cart. s( 4) = ( -1.000 0.000 0.000 )<br> ( 0.000 0.000 -1.000 )<br> ( 0.000 -1.000 0.000 )<br><br><br> isym = 5 120 deg rotation - cart. axis [-1,1,1] <br><br> cryst. s( 5) = ( 0 1 0 )<br> ( 0 0 1 )<br> ( 1 0 0 )<br><br> cart. s( 5) = ( 0.000 -1.000 0.000 )<br> ( 0.000 0.000 1.000 )<br> ( -1.000 0.000 0.000 )<br><br><br> isym = 6 120 deg rotation - cart. axis [1,-1,-1] <br><br> cryst. s( 6) = ( 0 0 1 )<br> ( 1 0 0 )<br> ( 0 1 0 )<br><br> cart. s( 6) = ( 0.000 0.000 -1.000 )<br> ( -1.000 0.000 0.000 )<br> ( 0.000 1.000 0.000 )<br><br><br> isym = 7 inversion <br><br> cryst. s( 7) = ( -1 0 0 )<br> ( 0 -1 0 )<br> ( 0 0 -1 )<br><br> cart. s( 7) = ( -1.000 0.000 0.000 )<br> ( 0.000 -1.000 0.000 )<br> ( 0.000 0.000 -1.000 )<br><br><br> isym = 8 inv. 180 deg rotation - cart. axis [1,1,0] <br><br> cryst. s( 8) = ( 0 1 0 )<br> ( 1 0 0 )<br> ( 0 0 1 )<br><br> cart. s( 8) = ( 0.000 -1.000 0.000 )<br> ( -1.000 0.000 0.000 )<br> ( 0.000 0.000 1.000 )<br><br><br> isym = 9 inv. 180 deg rotation - cart. axis [1,0,1] <br><br> cryst. s( 9) = ( 1 0 0 )<br> ( 0 0 1 )<br> ( 0 1 0 )<br><br> cart. s( 9) = ( 0.000 0.000 -1.000 )<br> ( 0.000 1.000 0.000 )<br> ( -1.000 0.000 0.000 )<br><br><br> isym = 10 inv. 180 deg rotation - cart. axis [0,1,-1] <br><br> cryst. s(10) = ( 0 0 1 )<br> ( 0 1 0 )<br> ( 1 0 0 )<br><br> cart. s(10) = ( 1.000 0.000 0.000 )<br> ( 0.000 0.000 1.000 )<br> ( 0.000 1.000 0.000 )<br><br><br> isym = 11 inv. 120 deg rotation - cart. axis [-1,1,1] <br><br> cryst. s(11) = ( 0 -1 0 )<br> ( 0 0 -1 )<br> ( -1 0 0 )<br><br> cart. s(11) = ( 0.000 1.000 0.000 )<br> ( 0.000 0.000 -1.000 )<br> ( 1.000 0.000 0.000 )<br><br><br> isym = 12 inv. 120 deg rotation - cart. axis [1,-1,-1] <br><br> cryst. s(12) = ( 0 0 -1 )<br> ( -1 0 0 )<br> ( 0 -1 0 )<br><br> cart. s(12) = ( 0.000 0.000 1.000 )<br> ( 1.000 0.000 0.000 )<br> ( 0.000 -1.000 0.000 )<br><br><br> point group D_3d (-3m) <br> there are 6 classes<br> the character table:<br><br> E 2C3 3C2' i 2S6 3s_d <br>A_1g 1.00 1.00 1.00 1.00 1.00 1.00<br>A_2g 1.00 1.00 -1.00 1.00 1.00 -1.00<br>E_g 2.00 -1.00 0.00 2.00 -1.00 0.00<br>A_1u 1.00 1.00 1.00 -1.00 -1.00 -1.00<br>A_2u 1.00 1.00 -1.00 -1.00 -1.00 1.00<br>E_u 2.00 -1.00 0.00 -2.00 1.00 0.00<br><br> the symmetry operations in each class and the name of the first element:<br><br> E 1<br> identity <br> 2C3 5 6<br> 120 deg rotation - cart. axis [-1,1,1] <br> 3C2' 2 4 3<br> 180 deg rotation - cart. axis [1,1,0] <br> i 7<br> inversion <br> 2S6 11 12<br> inv. 120 deg rotation - cart. axis [-1,1,1] <br> 3s_d 8 10 9<br> inv. 180 deg rotation - cart. axis [1,1,0] <br><br> ibrav=0 or Bravais lattice not compatible with the point group.<br><br> The code will not use symmetry.<br><br> ibrav=0 use Laue class 2<br><br> I will use elastic constants with the form<br><br> ( c11 c12 c13 c14 c15 c16 )<br> ( c12 c22 c23 c24 c25 c26 )<br> ( c13 c23 c33 c34 c35 c36 )<br> ( c14 c24 c34 c44 c45 c46 )<br> ( c15 c25 c35 c45 c55 c56 )<br> ( c16 c26 c36 c46 c56 c66 )<br><br> It requires all six strains<br> for a total of 24 scf calculations<br><br> ----------------------------------------------------------------------<br> Ions are relaxed in each calculation<br> ----------------------------------------------------------------------<br><br> Total mass of this unit cell 224.6880 a.m.u.<br> Density of this solid 9137.66 kg/m^3 9.1377 g/cm^3<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine initialize_elastic_cons (2):<br> Incorrect lattice for triclinic system<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...</div><div>can you pls advice me on what to do.</div><div>thanks.</div></div>
</div></div>