Cell-opt

celio angel adil.e... at gmail.com
Thu May 22 23:01:39 UTC 2014


dear all users CP2k,I find a problem  in CELL-OPT. I input the cordonate of 
my system but while .le système can't converge.my question concerne what 
the origin of this probleme.the program comes at OPTIMIZATION STEP number 
200 and stops
 my file input 
    

&QS

METHOD 

EPS_DEFAULT 1.0E-5
&END QS 

       &SCF 

      MAX_SCF 500

      EPS_SCF 1.0E-5

    &END SCF

    &XC

      &XC_FUNCTIONAL

      &END XC_FUNCTIONAL

    &END XC
   thank you 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140522/518d8059/attachment.htm>


More information about the CP2K-user mailing list