[QE-users] Requested some guidelines in First-principles molecular dynamics

[Md. Jahid Hasan Sagor]

Dear QE community,

I want to calculate the mean square displacement of GaAs using CPMD. From
the mean square displacement, I want to extract the configuration of atoms
(e.g atomic position of Ga and As). Could anyone please give me some
guidelines on how I can perform it? Should I use only the cp.x package or
by other means? Your time and suggestions would be a great help for me.

Best Regards
Md Jahid Hasan
PhD Student, Mechanical Engineering
University of Maine
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[QE-users] star1s pseudopotentitial

[Akhil g.nair via users]

Dear QE community,
Can anyone please let me know how to create a pseudopotential with hole in 1s 
or 2s (star1s) for any atom using ld1.x??
RegardsAkhil NairResearch scholarHBNI, India___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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