[Thermo_pw-forum] negative elastic constants

[Mohammad Moaddeli]

​Dear all,

I am trying
 to use thermo_pw in order to calculate the elastic constants of V3Fe 
(L12 phase). C_ii (i = 1-6) constants turn out to be negative. I tried 
to increase e_cut and kpoint, but all of these values remain negative 
with a larger magnitude.

Could anyone please help me solve this problem? Any sort of help will be thankfully acknowledged.

Please find the inputs and outputs attached.


Bests,

Mohammad Moaddeli
Materials Science and Engineering Department,
Shiraz University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/thermo_pw-forum/attachments/20231226/5fb0a651/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: input_outputs.rar
Type: application/octet-stream
Size: 1018718 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/thermo_pw-forum/attachments/20231226/5fb0a651/attachment-0001.obj>