[CP2K-user] DIAGONALIZATION SCF can't convergence
silencesola
axu... at gmail.com
Fri Nov 6 01:52:49 UTC 2020
Dear Marcella Iannuzzi
I have changed mixing temperature from 300K to 1000K don't work.As for
ALPHA, my initial set is 0.1,when I try to increase its value to 1.0, it
also can't convergence. Its energy jumps like this enve after 200 SCF steps
or 5 Ion step.
but in vertical adsorption , it only costs 69 SCF steps in first step and
12 ion steps in total.
在2020年11月6日星期五 UTC+8 上午12:05:42<Marcella Iannuzzi> 写道:
>
> You provide very little information, it is difficult to judge.
> Did you try changing ALPHA in mixing and the temperature in smearing?
>
> Regards
> Marcella
>
> On Thursday, November 5, 2020 at 3:38:08 PM UTC+1 silencesola wrote:
>
>> Dear CP2K users
>> I have got a surface of Ti2AlN, when I put a oxygen molecule on it
>> with Vertical adsorption ,it's SCF convergences well.but when I put with
>> parallel adsorption,SCF can't convergence.and I have try to change EPS_
>> DEFAULT, EXTRAPOLATION_ORDER, EPS_FILTER_MATRIX, EPS_PGF_ORB and MIXING
>> section, but it's not useful.
>> I appreciate any comment which can help getting ride of this error.
>> Thanks♪(・ω・)ノ
>>
>
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