[Thermo_pw-forum] Elastic constants using thermo_pw

Pooja Vyas poojavyas595 at gmail.com
Sat Aug 22 08:58:10 CEST 2020


I computed the elastic constant at various temperatures from T=1 to 3000K
using thermo_pw. My system does not have gnuplot installed so I don't get
the plots. But after the calculation, a directory named elastic_constants
is created. The data in this folder is as follows:


    0.2761553647E+04    0.6880785116E+03    0.6880785116E+03
 0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00
    0.6880785116E+03    0.2761553647E+04    0.6880785116E+03
 0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00
    0.6880785116E+03    0.6880785116E+03    0.2761553647E+04
 0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
 0.7659520091E+03
    0.0000000000E+00    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
 0.0000000000E+00
    0.7659520091E+03    0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
 0.0000000000E+00
    0.0000000000E+00    0.7659520091E+03

    0.4020812642E-03   -0.8020086349E-04   -0.8020086349E-04
-0.0000000000E+00
   -0.0000000000E+00   -0.0000000000E+00
   -0.8020086349E-04    0.4020812642E-03   -0.8020086349E-04
-0.0000000000E+00
   -0.0000000000E+00   -0.0000000000E+00
   -0.8020086349E-04   -0.8020086349E-04    0.4020812642E-03
-0.0000000000E+00
   -0.0000000000E+00   -0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
 0.1305564824E-02
   -0.0000000000E+00   -0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
 0.0000000000E+00
    0.1305564824E-02   -0.0000000000E+00
    0.0000000000E+00    0.0000000000E+00    0.0000000000E+00
 0.0000000000E+00
    0.0000000000E+00    0.1305564824E-02

I don't get where the data for elastic constants for various temperatures
which I had calculated are saved. Is it the above data? Because I don't see
temperature anywhere.
Any kind of help is appreciated.
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