[CP2K-user] Issue with SMEAR

[Michele Cutini]

Dear all,

I am studying the chemisorption of molecules on iron. I would like the 
total spin of the system to change, considering there are bonds 
forming/braking during the dynamics, thus I switched on the SMEAR keyword. 
The SCF converges but the final energy is higher than the very first step… 
and the wave function seems close shell.. If I switch off the SMEARING, 
keeping the MAGNETIZATION fix to a value, there are no problems.  Can 
anyone help me? Hereafter the SCF part of the input. 

Thanks

Michele

&SCF

      MAX_SCF 200

      EPS_SCF 1.0E-6

      EPS_EIGVAL 1.0E-5

      ADDED_MOS 200 200

      &DIAGONALIZATION T

        ALGORITHM STANDARD

        EPS_ADAPT 0.01

      &END DIAGONALIZATION

      &MIXING T

        METHOD KERKER_MIXING

        ALPHA 0.01 

        BETA 0.5

        NBUFFER 8 

      &END MIXING

      &SMEAR

        METHOD FERMI_DIRAC

        ELECTRONIC_TEMPERATURE 2300 

        FIXED_MAGNETIC_MOMENT -1

      &END SMEAR

      &OUTER_SCF

        EPS_SCF 1.0E-6

        MAX_SCF 20

      &END OUTER_SCF

    &END SCF

 

 
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20210329/8f50ce80/attachment.htm>