[Wien] Error in parallel LAPW2

Anupriya Nyayban mamaniphy at gmail.com
Thu Mar 18 20:09:22 CET 2021


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
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