[Pw_forum] Disparities between HPC's

[Jack Davis]

Dear Forum Members, 

I am trying to run jobs on two separate HPC facilities. One of which is running PWSCF v.5.0.1, the other v.4.3.2.

Jobs running on v.5.0.1 often give the following error,

%%%%%%%%%%%%%%%%

Error in routine mix_rho (1):
negative dr2

%%%%%%%%%%%%%%%%

When running the same input on v.4.3.2 I get no error. 

I have enclosed the input used for both services and output for version 5. 

Thank you for any help you can provide, 

Jack Davis 

School of Chemistry
University of Birmingham

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