[CP2K:7564] Re: WARNING : did not converge in ot_eigensolver

[Rieska Amilia]

Thanks sir....
Did you mean must in same value?

Best regards,
Rieska amilia
On Mar 21, 2016 7:32 PM, "Conrad" <cjohns... at qub.ac.uk> wrote:

> Dear Rieska,
>
> I think part of the trouble here is that you're trying to converge your
> outer scf loop to 1.0E-10, but your inner loop to the deafult 1.0E-5.
>
> Adding EPS_SCF 1.0E-10 to the SCF section is probably more in line with
> what you're wanting to do.
>
>
> Best wishes,
> Conrad
>
> On Monday, March 21, 2016 at 4:44:08 AM UTC, Rieska Amilia wrote:
>>
>> i wanna ask something.. please help me,,,,
>>
>>
>> this is my toruble
>>
>>
>> outer SCF iter = 1001 RMS gradient =   0.10E-06 energy =        -77.
>> 8024999185
>> *  outer SCF loop FAILED to converge after 1001 iterations or 2708 steps*
>>
>>
>>   Eigenvalues of the occupied subspace spin            1
>>   and           20  added MO eigenvalues
>>  ---------------------------------------------
>>  Fermi Energy [eV] :    1.500838
>>
>>   Lowest Eigenvalues of the unoccupied subspace spin            1
>>  -----------------------------------------------------
>> * WARNING : did not converge in ot_eigensolver*
>>  number of iterations         5999  exceeded maximum
>>  current gradient / target gradient   5.4773656935755210E-005  /
>> 1.0000000000000000E-010
>>        0.17441156
>>
>>
>> what should i do with my warning?this is my .inp and .out also...
>> best regards,
>> rieska amilia
>>
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