nfreq failed in task raman

From NWChem

Viewed 359 times, With a total of 2 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 2
Posts 5
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
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
For more information see the NWChem manual at http://www.nwchem-sw.org/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?

Gets Around
Threads 1
Posts 147
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://www.nwchem-sw.org/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
Threads 2
Posts 5
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://www.nwchem-sw.org/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


Forum >> NWChem's corner >> Running NWChem



Who's here now Members 0 Guests 0 Bots/Crawler 1


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC