[Pw_forum] Geometry optimization

RAJIV DOSOWIE rajiv.dosowie1 at umail.uom.ac.mu
Sun Feb 18 09:50:41 CET 2018

Dear Experts,

I am a beginner in Quantum Espresso and wish to perform these three
calculations for Silicon:

(i) keep cell size fixed at 5.43 Angstroms and let ions move from a
displaced arrangement: should recover fcc positions
(ii) keep fcc positions fixed and let cell size vary: should recover cell
size of 5.43 Angstroms
(iii) vary both positions and cell size: should recover fcc + 5.43

I would be grateful if you could help me.

Dosowie Rajiv
Undergraduate student at the University of Mauritius


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