[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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