Dear all,
I have already emailed you about uspp generation,and the initial input I had
was describing the electron occupation like it should.
However, I get this error message :
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from ld1_setup : error # 1
mismatched all-electron/pseudo occupations
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
This suggests me that the occupations I wrote in the input are incorrect. Like
I said, they are supposed to be correct the way I described them.
Could you tell me how I can create a pseudo with the occupations I want? Shall
I change lines in ld1_setup.f90?
I attached once again the input.
Thank you,
Parwana,
Ph.D student,
CEA-Saclay,
DSM/IRAMIS/SPCSI
PS : the rel_dist tag is not supposed to be the problem...I get the same error
with and without the tag.
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