[Wien] About calculating the ELNES by k point parallel

[Peter Blaha]

a) Do you have installed the latest version and checked the mailing list 
about possible previous bug reports + fixes ?

b) try in non-parallel:    x lapw1; x qtl -telnes

c) try again in parallel:   x lapw1 -p;x qtl -telnes -p

Let me know the result.

On 01/15/2013 08:03 AM, bjwang wrote:
>
> Hi, WIEN2K developers and users
>        I want to calculate the ELNES of the periodic graphene which has 2 atoms using wien2k. The specific procedure is as follows:
>    1. initialize (init lapw) and converge a SCF calculation (run lapw) by k point parallel
> 2. provide a suitable case.innes file (using e2web,default setting)
> 3. create the case.qtl file using x qtl –telnes -p
> but when I run “x qtl –telnes -p” ,ome errors occur as follows:
>
> running QTL in parallel mode
> calculating QTL's from parallel vectors
> forrtl: severe (24): end-of-file during read, unit 26, file /home/tj/wien2k/graphene/graphene.weigh
> Image         PC                Routine            Line        Source
> qtl        00000000004C539D  Unknown               Unknown  Unknown
> qtl        00000000004C3EA5  Unknown               Unknown  Unknown
> qtl         000000000046B580  Unknown              Unknown  Unknown
> qtl        000000000042AFAA  Unknown               Unknown  Unknown
> qtl        000000000042A7A0  Unknown               Unknown  Unknown
> qtl       000000000044480A  Unknown                Unknown  Unknown
> qtl       0000000000424034  readw_                      6  readw.f
> qtl         0000000000415764  MAIN__                    493  qtlmain.f
> qtl        000000000040397C  Unknown               Unknown  Unknown
> libc.so.6   0000003E67C1D994  Unknown               Unknown  Unknown
> qtl        0000000000403889  Unknown               Unknown  Unknown
> 0.008u 0.016s 0:00.07 14.2%     0+0k 0+0io 0pf+0w
> When I check file graphene.weigh and found it is blank,but there are some graphene.weigh_1, graphene.weigh_2,… …graphene.weigh_8 files in the job directory.
> So I try to run “cat graphene.weigh_1 graphene.weigh_2,… …graphene.weigh_8 >> graphene.weigh”, and again run “x qtl –telnes -p”,but the problem did not make any difference.
> I am comfused about it. Maybe the parameters I specified is not   appropriate or my k point parallel is incorrect?
>    The input and output files are attached.
> Any comment or suggestion is appreciated.
>
> Best Regards
> BJ Wang
> TongJi university
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------