[xcrysden] scf.in crystal structure different from scf.out crystal structure

Tone Kokalj tone.kokalj at ijs.si
Mon Feb 11 19:43:46 CET 2019


Dear Idris,

Can you please post the input file.

Best regards, Tone
-- 
J. Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia 
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On Thu, 2019-02-07 at 16:20 +0800, Idris Muhammad Chiromawa wrote:
> Hi,
> i am a new user of xcrysden working on a material using quantum
> espresso. After preparing scf.in file I used xcrysden to view my
> structure which shows rhombohedral but when i did the scf calculation
> the scf.out file does not display same structure as scf.in. Please
> can someone assist me to explain the problem.
> thank you.
> Idris M.C.
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