[ase-users] (no subject)

[Filip Formalik]

Hi all ase-users!,

I need some help with optimization procedure using Abinit in ASE.
I prepared 2 files: opt_abinit.py and opt_ase.py (they are attached with
structure files and output files).
I try to optimize graphite structure with Grimme correction. I use 2
methods. I set up an Abinit optimization (I add some commends in calculator
setup) and I also use ASE's bult-in algorithm. There are two problems:

Abinit calculations are done very quickly (12 mins in lolcal supercomputer,
12 cores) but the output structure do not differ from the original one
(original abc.cif and opt_abinit.cif - output). That is not happen when i
run same calculations for diamond structure.

Second one is that ASE calculations lasts very long (more than 2 days and
still running) and as can be concluded form path.traj file are far from
convergence...

Can somebody help me to solve this problems?

Thanks in advance.
Best wishes,
FIilip
-- 
Filip Formalik
+48530491468
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