[Pw_forum] about epsilon
Amin Babazadeh
babazade at gmail.com
Thu Dec 14 12:12:21 CET 2006
dear users
I want to find optical properties of ZnS so i used epsilon.x for doing
it.but this error has been written.
Program POST-PROC v.3.2 starts ...
Today is 14Dec2006 at 13:53: 7
nbndx = 13 nbnd = 13 natomwfc = 15 npwx = 1056
nelec = 18.00 nkb = 24 ngl = 134
Check: negative/imaginary core charge= -0.000067 0.000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from epsilon : error # 1
USPP are not implemented
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
i think this error says that the epsilon.x doesn't work on US
pseudopotential but i am not sure so i look at the epsilon.f90 in that file
it was written:
-----
-----
USE uspp, ONLY : okvan
------
------
IF ( okvan ) CALL errore('epsilon','USPP are not implemented',1)
------
i don't know what okvan is?is this mean a spatial kind of USPP i should use
or it said that i can't use US pseudopotential.
I also want to test it with non conserving potential bur unfortunately i
couldn't find any pseudopotential for ZnS.would you please help me and tell
me what should i do?
I will appreciate your help.
sincerely yours
amin
--
AMIN
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