[CP2K-user] MOM method restart

Xiaoming Wang wxia... at gmail.com
Thu Feb 28 22:54:45 UTC 2019


Hello,

How to restart from wavefunction with MOM calculations?
For example, if I have 10 electrons, then alpha is 5, beta is 5.

I use
------
ADDED_MOS 1
&MOM
   DEOCC_ALPHA 5
   OCC_ALPHA 6
&END MOM
----- 

to model my excited state. Since the number of scf steps are
not set large enough for the convergence, I restart from a previous
wavefunction. But I came across errors like "the alpha state 5 is 
already empty, cannot deoccupy". If i remove "DEOCC_ALPHA 5"
in the input, then I was told wrong multiplicity. So how to properly
setup a MOM restart?

Best,
XIaoming Wang
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