[Wien] mBJ

[tran at theochem.tuwien.ac.at]

Hi,

You have probably not done the step which consists of generating
the files case.vrespsum and case.r2v with LDA or PBE before the 
mBJ calculation. For this step, you have to do:

1) choose LDA or PBE in case.in0
2) cp $WIENROOT/SRC_templates/template.inm_vresp case.inm_vresp
3) run_lapw -NI -i 1

If your version of WIEN2k is not too old, then you should have the
script init_mbj_lapw that is recommended to use.

F. Tran


On Mon, 27 Oct 2014, Mohammed Abujafar wrote:

> Dear WIEN2k users,
> I am doing mBJ calculations on ScN-RS.All the steps has been done without
> any problem.After changing PRATT mixing from 0.2 to .3 to --- 0.5 and run
> another scf cycle:
> run_lapw -NI -i 1
> I got the following:
>  LAPW0 END
> forrtl: severe (24): end-of-file during read, unit 28, file
> /home/mabujafar/WIEN2k/ScN-1/ScN-1.vrespsum
> Image              PC        Routine            Line        Source          
>   
> lapw0              080FFF40  Unknown               Unknown  Unknown
> lapw0              080FE7D1  Unknown               Unknown  Unknown
> lapw0              080D346A  Unknown               Unknown  Unknown
> lapw0              080AB5C2  Unknown               Unknown  Unknown
> lapw0              080BBA0D  Unknown               Unknown  Unknown
> lapw0              080779B2  Unknown               Unknown  Unknown
> lapw0              08049C36  Unknown               Unknown  Unknown
> libc.so.6          00642E16  Unknown               Unknown  Unknown
> lapw0              08049B61  Unknown               Unknown  Unknown
> 
> >   stop error
> I need your help .Thank you very much in advance.
> Mohammed
> 
> 
> 
>