system+OH- ion: MD requires LSD. Why ?
jadefox337
jadef... at gmail.com
Tue Oct 16 21:05:26 UTC 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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