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

jadefox337 jadef... at gmail.com
Tue Oct 16 23:05:26 CEST 2012


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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