[Wien] Error in parallel LAPW2

[Anupriya Nyayban]

Dear experts and users,

In addition to the above information, I want to mention that commands used
in optimize.job script are "min -I -j "run_lapw -I -fc 1.0 -i 40 -p"" and
"run_lapw -p -ec 0.0001". The RKmax and kmesh are set to 7.0 and 150
respectively.  The energy versus volume graph (fitted to Murnaghan equation
of state) looks very different from the usual. I am not getting any idea
why lapw2 crashes (error in paralle lapw2 is shown in lapw2.error) for +10%
of change in volume. I need your valuable suggestions to proceed with the
calculation.




On Fri, 19 Mar 2021 at 00:39, Anupriya Nyayban <mamaniphy at gmail.com> wrote:

> Dear experts and users,
>
> I was calculating the volume optimization in parallel (with 8 cores) of an
> orthorhombic 2*2*1 supercell having 80 atoms (in the supercell) in a HPC
> (Processor: dual socket 18 core per socket intel skylake processor, RAM: 96
> GB ECC DDR4 2133 MHz RAM in balanced configuration, Operating system:
> CentOS-7.3, using compiler/intel 2018.5.274). The changes in volume were
> set to -10, -5, 0, 5, 10 (in %). I could find error only in lapw2.erro
> which states "error in parallel lapw2". The scf calculations have been
> completed for the volume changes of -10, -5, 0, 5%.
>
> Looking forward for your suggestion.
> If you need any additional information please let me know.
>
> Thank you in advance.
>
> --
> With regards
> Anupriya Nyayban
> Ph.D. Scholar
> Department of Physics
> NIT Silchar
>


-- 
With regards
Anupriya Nyayban
Ph.D. Scholar
Department of Physics
NIT Silchar
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