system+OH- ion: MD requires LSD. Why ?

jadefox337 jadef... at gmail.com
Wed Oct 17 01:34:44 CEST 2012


never mind, my xyz file was missing the last atom.
Thanks,

On Tuesday, October 16, 2012 2:05:26 PM UTC-7, jadefox337 wrote:
>
> Hello,
>
> 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,
>
> Madeleine
>  ___________________________
>  *** 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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