[Pw_forum] Ce pseudo potential

Vi Vo vovi47 at yahoo.com
Wed Aug 17 22:17:32 CEST 2011


Dear Stefano,

I am sorry to email you on PWSCF forum, since I do not know where to contact you.

I found on PWSCF forum the discussioon on Ce PP:
http://www.democritos.it/pipermail/pw_forum/2009-March/012235.html
Following that discussion, I downloaded the Ce PP and planned to test and use it.

I also searched and read 3 papers:
PRB 71, 041102(R) (2005)
PRB  72, 237102 (2005)
JCP 132, 054110 (2010)

which are related to the calculation of Cerium Oxides.  I have a question and appreciate if you could help me to clarify it.  Is the Ce PP on the link
(www.democritos.it/~fabris/Ce4_ps_f1d1-pbe-rc1.0.uspp.UPF)

the one modified as mentioned in the paper PRB 72, 237102 (2005), or it is the one used in the paper 
PRB 71, 041102(R) (2005). (I see in the PP the NLCC is .true., but I am not sure).

Thank you very much,

Vi
University of Houston
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