[Pw_forum] charge density difference calculation error!
gabriele.sclauzero at epfl.ch
Tue Sep 18 16:42:09 CEST 2012
Could you please provide the header of the two density files?
Il giorno 18/set/2012, alle ore 15.32, Yue-Wen Fang ha scritto:
> The cells are same size and the cutoff is also same. The difference is that in the second cell I used a pseudopotential generated by virtual.x (the pp mix N.*.UPF and O.*.UPF), in the other words, i used the virtual crystal approximation method to simulate the SRO system doped by nitrogen.
> Best wishes!
§ Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
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