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 -------------- next part -------------- A non-text attachment was scrubbed... Name: QE_v5.out Type: application/octet-stream Size: 80899 bytes Desc: QE_v5.out Url : http://pwscf.org/pipermail/pw_forum/attachments/20130206/f66ed9c9/attachment-0002.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: QE.in Type: application/octet-stream Size: 1141 bytes Desc: QE.in Url : http://pwscf.org/pipermail/pw_forum/attachments/20130206/f66ed9c9/attachment-0003.obj
