[Wien] mBJ

[Gavin Abo]

I think that error typically happens when users try to enter exactly the 
command in the usersguide:

cp $WIENROOT/SRC_templates/case.inm_vresp case.inm_vresp

However, 'case' is only a general placeholder, and you need to replace 
'case' with the actual name of your calculation [ 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-August/015250.html ]:

cp $WIENROOT/SRC_templates/case.inm_vresp ScN-3.inm_vresp

However, in the newer Wien2k versions (13.1 or higher), you just run the 
init_mbj_lapw script, which does this automatically and can help avoid 
user error in creating case.inm_vresp.

Of course, after creating ScN-3.inm_vresp, you need to run one iteration 
(run[sp]_lapw -NI -i 1) as it says in the usersguide to generate the 
case.vresp* files (non-empty ScN-3.vrespsum).

On 10/30/2014 11:00 AM, Mohammed Abujafar wrote:
> Dear Tran and WIEN2k users,
> I have followed the procedure mentioned in the manual step by step.I 
> have an old version.For sure I have run a regular initialization and 
> scf cycle using LDA.I have generated the files  case.inm_vresp and 
> case.r2v too.I have run one more scf-cycle without errors in order to 
> generate case.vresp* files and no errors shown up.To save LDA 
> calculations I did "save_lapw -d pbe". After that I edit indxc=28 in 
> the file case.in0 and then I did "cp case.in0 case.in0_grr" and change 
> indxc in case.in0_grr to 50.
> At the end I have run another scf cycle and I got the following:
> [mabujafar at localhost ScN-3]$ run_lapw -NI -i 1
>  LAPW0 END
> forrtl: severe (24): end-of-file during read, unit 28, file 
> /home/mabujafar/WIEN2k/ScN-3/ScN-3.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
>
> You are right, the file case.vrespsum is still empty.How can I fix it?
> Thanks a lot for your answer.
> With best regards
> Mohammed
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