system+OH- ion: MD requires LSD. Why ?
jadef... at gmail.com
Wed Oct 17 01:34:44 CEST 2012
never mind, my xyz file was missing the last atom.
On Tuesday, October 16, 2012 2:05:26 PM UTC-7, jadefox337 wrote:
> I have run successfully GEOOPT on a sugar + hydroxyl ion (not a radical).
> Now I am trying to start MD run, but I am getting error, see bellow. I
> also started getting same error when trying for RUN_TYPE ENERGY.
> I do not understand; there is an extra e but as I see it it should not
> need UKS treatment. Also, why did I not get this error when doing GEOOPT?
> Can you please help ? I am attaching the input file.
> Thanks much,
> *** ERROR in qs_init_subsys (MODULE qs_environment) ***
> *** Use the LSD option for an odd number of electrons. ***
> *** Program stopped at line number 852 of MODULE qs_environment ***
> ===== Routine Calling Stack =====
> 3 qs_init_subsys
> 2 quickstep_create_force_env
> 1 CP2K
> CP2K| Abnormal program termination, stopped by process number 8
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