sphereboundary.f90 error  [SOLVED]

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sphereboundary.f90 error

Postby amirnasser » Fri Dec 09, 2016 9:44 pm

Dear Abinit users
I faced with the following error during optimization of geometry:
--- !BUG
src_file: sphereboundary.F90
src_line: 249
mpi_rank: 0
message: |
iloop,igb,mgb= 2 275 274
about to overwrite gbound.

I searched for this error in the abinit forum and found only the following discussion:

However the mentioned discussion didn't help me. I'm using version 8.0.8 of abinit. My input file is in attachment. Please guide me what can I do for this problem?
Thanks for your attention.
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Joined: Fri Dec 09, 2016 9:34 pm

Re: sphereboundary.f90 error  [SOLVED]

Postby ebousquet » Mon Dec 12, 2016 1:07 pm

Dear amirnasser,
Why did you set dilatmx (to a quite large value!) and ecutsm if you are not relaxing the cell (optcell=0)?
Switch off dilatmx and ecutsm and let us know if you still have the problem.
Best wishes,
Posts: 303
Joined: Tue Apr 19, 2011 11:13 am
Location: University of Liege, Belgium

Re: sphereboundary.f90 error

Postby amirnasser » Fri Jan 13, 2017 9:29 am

Many Thanks Eric
The problem was solved.
Thanks for your help
Posts: 2
Joined: Fri Dec 09, 2016 9:34 pm

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