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 Angstroms. I would be grateful if you could help me. Regards, Dosowie Rajiv Undergraduate student at the University of Mauritius <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail&utm_term=icon> Virus-free. www.avast.com <https://www.avast.com/sig-email?utm_medium=email&utm_source=link&utm_campaign=sig-email&utm_content=webmail&utm_term=link> <#m_7818237488246151858_m_-6832876039877383474_DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> -- <http://www.uom.ac.mu/prospectivestudents>
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
