cRPA dielectric matrix error

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cRPA dielectric matrix error

Postby mvanzini » Wed Apr 03, 2019 4:59 pm

Hello everyone,
I am using abinit for evaluating the cRPA loss function, EELS file. However, I get the following error:
--- !ERROR
src_file: m_matrix.F90
src_line: 134
mpi_rank: 0
message: |
- Eigenvalues from zheev are negative or zero ! -
which I think is related to the input variables nbandkss and kssform: suppressing these, the error disappers, but no SCR file nor EELF is created, which are what I need.
Can anyone help me?
Thanks
Marco
mvanzini
 
Posts: 1
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Re: cRPA dielectric matrix error

Postby amadon » Tue Apr 09, 2019 4:15 pm

Dear Marco,

I do not understand precisely your goal. You want to compute the RPA loss function, or you want to do a cRPA (constrained RPA) calculation ?
Could you post your input file ?
if you have used the keyword ucrpa, ABINIT will compute effective interactions, and in this case, the error
might come from the definition of Wannier functions.

Best regards
Bernard
Bernard Amadon
CEA
France
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Posts: 40
Joined: Mon Aug 24, 2009 10:58 am


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