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
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