[Wien] problem with energy convergence

[strutza at bgumail.bgu.ac.il]

> Hello Wien2k users!
> 
>  
> 
> I have problem with energy convergence, the parameters that I used is:
> Rmax=9, mix=0.4 and I took kmesh=50. The energy convergence =0.0001Ry. Here
> are the results:
> 
>  
> 
> --- ENE -----------
> 
> :ENE  : ********** TOTAL ENERGY IN Ry =       -24021.848965
> 
> :ENE  : ********** TOTAL ENERGY IN Ry =       -24021.860569
> 
> :ENE  : ********** TOTAL ENERGY IN Ry =       -24021.879533
> 
> :ENE  : ********** TOTAL ENERGY IN Ry =       -24021.886065
> 
> :ENE  : ********** TOTAL ENERGY IN Ry =       -24021.892995
> 
> :ENE  : ********** TOTAL ENERGY IN Ry =       -24021.916703
> 
> :ENE  : ********** TOTAL ENERGY IN Ry =       -24021.957049
> 
> :ENE  : ********** TOTAL ENERGY IN Ry =       -24022.042321
> 
> :ENE  : ********** TOTAL ENERGY IN Ry =       -24022.052118
> 
> :ENE  : *WARNING** TOTAL ENERGY IN Ry =       -24022.061428
> 
> --- DIS -----------
> 
> :DIS  :  CHARGE DISTANCE       0.3933245
> 
> :DIS  :  CHARGE DISTANCE       0.3875391
> 
> :DIS  :  CHARGE DISTANCE       0.3743100
> 
> :DIS  :  CHARGE DISTANCE       0.3718883
> 
> :DIS  :  CHARGE DISTANCE       0.3729222
> 
> :DIS  :  CHARGE DISTANCE       0.3450249
> 
> :DIS  :  CHARGE DISTANCE       0.3055749
> 
> :DIS  :  CHARGE DISTANCE       0.2449718
> 
> :DIS  :  CHARGE DISTANCE       0.2294169
> 
> :DIS  :  CHARGE DISTANCE       0.2018121
> 
>  
> 
> I tried to change Rmax to 10 in one case and to reduce the mixing parameter
> to 0.2 instead of 0.4, but the convergence get even worse in both cases.
> 
> I know that I need to enlarge the number of k points, but the SCF
> calculation takes to much time.
> 
> My question is, is there an option to improve the convergence, without
> taking bigger number of k points.
> 
> Also is it possible to continue the SCF calculations after 20 iterations. 
> 
>  
> 
> Thanks in advance,
> 
> Angelica  
> 
>  
> 
>  
> 
> 
> 
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