[Thermo_pw-forum] Discrepancies in Elastic Constant Calculations using Thermo_pw (LGPS and LPS Systems)

[Sumantra Das]

Dear Thermo_pw community,

I am writing to express my sincere appreciation for the development and
ongoing support of the Thermo_pw tool. It has been a valuable resource in
my research endeavors.

However, I am writing to report some concerning discrepancies encountered
while calculating the elastic constants of LGPS (Li10Ge(PS6)2) and LPS
(Li7P3S11) systems using Thermo_pw (comparing the data from
https://iopscience.iop.org/article/10.1149/2.0061602jes).

*Methodology*:

   1. vc-relaxation: I initially performed a vc-relaxation to obtain the
   relaxed atomic positions and crystal structure for both LGPS and LPS
   systems.
   2. Thermo_pw calculation: Subsequently, I used the relaxed atomic
   positions and crystal structure as input for Thermo_pw to estimate the
   elastic constants and moduli.

*Observations*:
The calculated elastic constants for both LGPS and LPS systems exhibited
significant discrepancies compared to expected values or previously
reported results.

*Request for Assistance*:
I would be grateful if the community could offer any insights or
suggestions that might help explain these discrepancies. I would be happy
to provide further details regarding my specific calculations and input
files if needed.

Thank you for your time and consideration.

Sincerely,
Sumantra Das
Graduate Student (M.Tech.),
Computational Nanomaterials Laboratory,
Department of Metallurgical and Materials Engineering,
Indian Institute of Technology, Kharagpur.

P.S:

   1. *LGPS:*
   https://drive.google.com/file/d/1f52nrfsZ-4uPVZ6IEJwYoQxQXh8mxTwh/view?usp=sharing
   2. *LPS:*
   https://drive.google.com/file/d/1LhrndouFkw2JMPt2vTjvlFPt90XHt0bQ/view?usp=sharing
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