[CP2K-user] DIAGONALIZATION SCF can't convergence
axu... at gmail.com
Fri Nov 6 06:02:57 UTC 2020
Dear Marcella Iannuzzi
Electronic density on regular grids: -1548.0154013858
Core density on regular grids: 1547.9999999120
Total charge density on r-space grids: -0.0154014738
Total charge density g-space grids: -0.0154014738
Overlap energy of the core charge distribution:
Self energy of the core charge distribution:
Core Hamiltonian energy:
Electronic entropic energy:
*** WARNING in qs_scf.F:542 :: SCF run NOT converged ***
Integrated absolute spin density :
WARNING: S**2 computation does not yet treat fractional occupied orbitals
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):
Is this red warning as the reason why it doesn't convergence?
在2020年11月6日星期五 UTC+8 上午9:52:49<silencesola> 写道：
> 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?
>> 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.
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