nfreq failed in task raman

Clicked A Few Times

11:52:44 PM PDT - Wed, Jun 22nd 2016

hello,

i'm running a raman task and it looks like it finished but i get this error in the end:

vib:animation  F

------------------------------------------------------------------------

task_raman:                     nfreq failed                    0

------------------------------------------------------------------------

------------------------------------------------------------------------

 current input line : 

   53: task dft raman

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An error occured in the Runtime Database

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For more information see the NWChem manual at http://nwchemgit.github.io/index.php/NWChem_Documentation





For further details see manual section:                                                                                                                                                                                                                                                                

0:task_raman:                     nfreq failed:Received an Error in Communication

-------------------------------------------------------------------------- 

MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0 

with errorcode -1.



NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

You may or may not see output from other processes, depending on

exactly when Open MPI kills them.

any idea what happened?

Forum Regular

5:59:12 AM PDT - Fri, Jun 24th 2016
That error is most likely from not specifying the necessary input for the polarizability calculations. For a Raman calculation you need to also give input for the polarizability calculation in the property block. See the sample input in the documentation http://nwchemgit.github.io/index.php/Release66:Properties#Raman Note that damping is only needed if you are doing a resonance Raman calculation, and static polarizabilities are calculated by specifying a frequency of zero.

Clicked A Few Times

11:15:36 PM PDT - Sat, Jun 25th 2016
Quote:Sean Jun 24th 5:59 am That error is most likely from not specifying the necessary input for the polarizability calculations. For a Raman calculation you need to also give input for the polarizability calculation in the property block. See the sample input in the documentation http://nwchemgit.github.io/index.php/Release66:Properties#Raman Note that damping is only needed if you are doing a resonance Raman calculation, and static polarizabilities are calculated by specifying a frequency of zero. Didn't realize I had to specify this. I'll give it a try, thanks

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