[Pw_forum] Why the calculated equilibrium lattice parameters

[岩 李]

Thanks  to all of you for the helpful advices. 

The  Cs pseudopotential on pwscf.org considers only one electron.  But  more  electrons  should be considered as valence electrons if I want study the characters of Cs under very high pressure. Therefore, I considered the configurations 5s2 5p6 6s1 for Cs. And then I test the validity of the artificial  pseudopotential   by simulating the equation of state under low pressure.  But the calculated  results  are not in good agreement with the experiment. 

Anyhow, thank your very much.
I will try the other calculation parameters to test the validity of the Cs pseudopotential. 

Best regards,

Yan Li


       
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