[Wien] External pressure

Hui Wang hwang at imr.ac.cn
Wed May 12 05:43:50 CEST 2010


Dear wien2k master:
    Can wien2k give the external pressure of the unit cell ? I know min_lapw can optimize the internal force between atoms in the unit cell, and we can get the internal forces by :FGL***. But I am more intersted the external pressure(stress) of the whole unit cell when opimizing the volumn of unit cell ?  
    By the way, I checked the userguide, and I found in case.in2, there is a parameter 'FOR' which can calculate the Pulay force. Is this Pulay force the exteranl pressure I am looking for ? ( if it is , userguide said only need to calculate at the final scf, is this right enough ?)
    Thanks:)
 
yours sincerely:
Hui 

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