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

[Xiaokun]

Hi Travis,

I have tried your recommended DIAG method for my system. But unfortunately 
it failed. Even though I changed  EPS_SCF 1e-05 and MAX_SCF 400, it's hard 
to converge. The energy change seems to be very large (1E0~1E-1) and the 
'Convergence' also is a large number during the SCF WAVEFUNCTION 
OPTIMIZATION progress.  How can I solve this problem?

Yours,

Xiao-kun


在 2019年11月10日星期日 UTC+8上午4:35:22，Travis写道：
>
> 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
>>  
>>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191113/587ca001/attachment.htm>