[CP2K-user] DIAGONALIZATION SCF can't convergence

silencesola 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:                                  
  Hartree energy:                                            
  Exchange-correlation energy:                              
  Electronic entropic energy:                                  
  Fermi energy:                                                

  Total 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? 
>> 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_ 
>>> 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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