Search found 4 matches

by mvanzini
Mon Jun 17, 2019 3:18 pm
Forum: GW
Topic: cRPA dielectric matrix error
Replies: 6
Views: 858

Re: cRPA dielectric matrix error

Thank you Bernard, I think it now works!
Best
Marco
by mvanzini
Wed Jun 12, 2019 11:31 am
Forum: GW
Topic: cRPA dielectric matrix error
Replies: 6
Views: 858

Re: cRPA dielectric matrix error

Dear Bernard, thanks for your reply. Yes, the DFT part is converged. I copy and paste some lines of the log file. Cheers Marco == Check: Occupations and Norm from psichi are ------ Symetrised Occupation -------> For Correlated Atom 1 -- polarization spin component 1 0.09002 0.00158 0.10700 0.00174 -...
by mvanzini
Mon May 06, 2019 11:54 am
Forum: GW
Topic: cRPA dielectric matrix error
Replies: 6
Views: 858

Re: cRPA dielectric matrix error

Dear Bernard, thanks for your reply. I want to do a cRPA calculation step by step: KohnSham first, evaluation of the cRPA _SCR file then and finally U(om) with that SCR as an input. The error comes at the second step, where I want to produce the SCR file: # ------------------------------------------...
by mvanzini
Wed Apr 03, 2019 4:59 pm
Forum: GW
Topic: cRPA dielectric matrix error
Replies: 6
Views: 858

cRPA dielectric matrix error

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 an...