[CP2K-user] Energy changes abnormally in OT method during the GEO_OPT

[Travis]

Hi,

For high spin materials like this, I recommend switching away from the OT 
method. Sometimes the combination of high spin and use of GGAs makes your 
system half-metallic.

  &SCF
   EPS_SCF 1e-06
   MAX_SCF 200
   SCF_GUESS RESTART
   ADDED_MOS  200
   &OUTER_SCF  F
   &END OUTER_SCF
   &SMEAR  T
    METHOD  FERMI_DIRAC
    ELECTRONIC_TEMPERATURE     3.0000000000000000E+02
   &END SMEAR
   &MIXING  T
    METHOD  BROYDEN_MIXING
    ALPHA     4.0000000000000002E-01
    BETA     1.5000000000000000E+00
    NMIXING  5
    NBUFFER  8
   &END MIXING
  &END SCF

-T


On Friday, November 8, 2019 at 11:40:34 AM UTC-5, Xiaokun wrote:
>
> Hi，everyone！
>
> I am new one to CP2K and I am doing a Geo-optimization in a MOF. In the 
> input file, I use the OT method, constrain the most atomes obtained from 
> the experiment and relax the NO3- in the MOF cell. I want to find the 
> resonable positions of the NO3- , cause the experiment cannot sure where 
> NO3- it is.  And there seems to some errors in my output file. The energy 
> changes abnomally in a scf. Did I set some keywords wrong？Can anyone give 
> me some suggestions about my claculation? Attached are my input and output 
> files. Thank you.
>
> Best wishes.
>
> Xiao-kun
>  
>
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