[Wien] Problem with Energy Separation in LAPW2

[Peter Blaha]

You are doing k-parallel calc !

What says     lse   ?
Check the individual case.output2_xx files !

David Tompsett schrieb:
> Dear Peter and All,
> 
> the end of my case.output2 looks as follows and confirms that there is 
> some error in finding the separation of semi-core and valence states, 
> though from the userguide it seems that this should not be a major issue 
> without using -in1new.
> 
> eseper below EF  0.500000000000000    eseper minimum gap  
> 5.000000000000000E-002
> Energy to separate semicore and valence states:  -999.000000000000  
> :NOE  : NUMBER OF ELECTRONS          =1313.000
> 
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.94199
> NbFe2Super222NM.weigh                                                          
> 
>                                                                               
> 
>                                 8
> writing
> NbFe2Super222NM.weigh_1                                                        
> 
>                                                                               
> 
>                     writing
> NbFe2Super222NM.weigh_2                                                        
> 
>                                                                               
> 
>                     writing
> NbFe2Super222NM.weigh_3                                                        
> 
>                                                                               
> 
>                     writing
> NbFe2Super222NM.weigh_4                                                        
> 
>                                                                               
> 
>                     writing
> NbFe2Super222NM.weigh_5                                                        
> 
>                                                                               
> 
>                     writing
> NbFe2Super222NM.weigh_6                                                        
> 
>                                                                               
> 
>                     writing
> NbFe2Super222NM.weigh_7                                                        
> 
>                                                                               
> 
>                     writing
> NbFe2Super222NM.weigh_8                                                        
> 
>                                                                               
> 
>                     NK           8
> 
> Otherwise the file seems OK and I copy the rest of it below (excluding 
> the KVEC list). The error is occurring on the very first SCF cycle each 
> time.
> 
> Many thanks for any more help,
> David.
> 

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------