[Pw_forum] virtual.x and VCA problem

[Yue-Wen Fang]

Dear QEers，

I took many efforts to generate pseudo potentials(PPs) using ld1.x and mix
the PPs with virtual.x.  However, I  am still uncertain that whether
VCA(virtual crystal approximation) in Quantum Espresso can give us reliable
results. I hope experienced experts can tell me the reliability of it.

Additionally, when using mixed PPs generated by virtual.x, how to determine
the atomic weight? For example, if I mix N.pbe.UPF and O.pbe.UPF (ratio is
1:9) and then get a mixed PPs named NO.pbe.UPF, how to set the
ATOMIC_SPECIES in the input file?  Is the atomic weight 15.9994 or 14.0067
or (14.0067*0.9+15.9994*0.1)?

Any suggestion is appreciated. Thank you!




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Yue-Wen FANG, PhD candidate
Key Laboratory of Polar Materials and Devices, Ministry of
Education<http://clpm.ecnu.edu.cn/>
East China Normal University  <http://english.ecnu.edu.cn/>
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