[Wien] Taking Care of crashes during Structure Optimization of Orthorhmobic and Complicated Cases

[Ghosh SUDDHASATTWA]

Dear Wien2k users, 

Due to some problems at the master node (nx0), optimize.job (21 c/a ratio
changes with -cc 0.0001 -ec 0.0001 -so) crashed after completing 3 cases at
nx 80 node. 

I again used clean_lapw and started optimize.job at nx80. 

However, I have not sure if it has started with the 4th structure case or
started the job again. 

Is their any specific command in Wien2k to take care of such scenario as I
am working on a very complicated system with more than 5 inequivalent atoms
and 36 atoms in the primitive cell 

Any suggestions would be useful .

 

Suddhasattwa 

 

 

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