[CP2K-user] DIAGONALIZATION SCF can't convergence

[silencesola]

Dear  Marcella Iannuzzi


Electronic density on regular grids:      -1548.0154013858      
 -0.0154013858
  Core density on regular grids:             1547.9999999120      
 -0.0000000880
  Total charge density on r-space grids:       -0.0154014738
  Total charge density g-space grids:          -0.0154014738

  Overlap energy of the core charge distribution:              
 0.00000000011878
  Self energy of the core charge distribution:            
 -11809.00470141631195
  Core Hamiltonian energy:                                  
 3038.28038442932802
  Hartree energy:                                            
3441.22812523341781
  Exchange-correlation energy:                              
 -872.81431177704917
  Electronic entropic energy:                                  
-0.01178948653210
  Fermi energy:                                                
 0.04752280655122

  Total energy:                                            
 -6202.32229305749752

 *** WARNING in qs_scf.F:542 :: SCF run NOT converged ***


  Integrated absolute spin density  :                              
 0.2384079122
  WARNING: S**2 computation does not yet treat fractional occupied orbitals

 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            
-6202.312185250729272
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? 
>>
>> 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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