[Pw_forum] guidance request

ehsan targholi targholi at gmail.com
Fri Nov 1 10:33:48 CET 2013


*hi*
*dear all, i  am  a graduate student, i have three question about  quantum
espresso .*
*1- i want to optimize both cell parameter and atomic positions . how  can
i do it?*
*2- dose relax calculation have scf calculation? or we have to run a scf
calculation after relax calculation & before nscf calculation? another
word Which
one is correct ؟ (Relax→scf → nscf → dos)  or  (Relax → nscf → dos)*

*3- if run the scf calculation with one k-point & the nscf calculation with
another k-point , my calculation is true or incorrect ?*
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