[Wien] Error in parallel LAPW2

[Anupriya Nyayban]

Dear Prof. Blaha,


Thank you very much for the help!!

First, I have activated both min and run_lapw in optimize.job to find the
energy of the relaxed one, and could realize the serious mistake now.

Second, yes, the calculation crashes in the first cycle for +10.

Third, I have run x dstart, run_lapw -I -fc 10.0 -p for +10 and found the
following message at the first cycle:
 "forrtl: severe (67): input statement requires too much data, unit 10,
file/case/./case.vector_1".

May I find the volume optimization with a smaller RKmax value to avoid the
large data error and later I can have scf with the optimized lattice
parameters. converged RKmax and Kmesh?




On Wed, 24 Mar 2021 at 17:42, Anupriya Nyayban <mamaniphy at gmail.com> wrote:

> 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
>


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