[Wien] Error in JOINT during optical property

[Peter Blaha]

Yes, you have to change to TETRA. Only TETRA produces the necessary case.weight   file.
(Check the UG. if it is metallic, you should even switch off the Bloechl-correction.)

Am 29.10.2012 10:01, schrieb alpa dashora:
> Dear Prof. Blaha,
>
> I have run x lapw2 -fermi with TEMPS switch (in case.in2 file), because my system did not converge with TETRA switch.
>
> After scf convergence, Can I change TEMPS to TETRA?
>
>
> On Mon, Oct 29, 2012 at 2:24 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>
>     Did you run    x lapw2 -fermi    (with TETRA switch) ???
>
>     Am 29.10.2012 09:36, schrieb alpa dashora:
>
>         Dear Wien2k users,
>
>         I am trying to calculate the optical properties of MoWS2 multilayer thin film. There is no error during scf and I have also computed DOS curves without any error.
>         In *joint *program, I received the following error message:
>
>
>         opmat allocated with kkk,nbindex,ncol          14       78640           2 (
>                      2  MB)
>         forrtl: severe (24): end-of-file during read, unit 4, file /root/WIEN2k_11/alpa/MoWS2___case2/MoWS2_case2.weight
>         Image              PC        Routine            Line        Source
>         joint              080C3D1F  Unknown               Unknown  Unknown
>         joint              080C333F  Unknown               Unknown  Unknown
>         joint              0808D4E2  Unknown               Unknown  Unknown
>         joint              08066C6A  Unknown               Unknown  Unknown
>         joint              08066905  Unknown               Unknown  Unknown
>         joint              08078367  Unknown               Unknown  Unknown
>         joint              08053862  MAIN__                    425  joint.f
>         joint              08049DF1  Unknown               Unknown  Unknown
>         libc.so.6          002BEDEC  Unknown               Unknown  Unknown
>         joint              08049D31  Unknown               Unknown  Unknown
>         1.872u 0.448s 0:02.32 99.5%    0+0k 0+0io 0pf+0w
>         error: command   /root/WIEN2k_11/joint joint.def   failed
>
>         Please suggest me how to solve this error.
>
>         Thanks in advance.
>
>         --
>         Alpa Dashora
>
>
>         _________________________________________________
>         Wien mailing list
>         Wien at zeus.theochem.tuwien.ac.__at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>         http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien <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 <mailto:blaha at theochem.tuwien.ac.at>    WWW: http://info.tuwien.ac.at/__theochem/ <http://info.tuwien.ac.at/theochem/>
>     ------------------------------__------------------------------__--------------
>     _________________________________________________
>     Wien mailing list
>     Wien at zeus.theochem.tuwien.ac.__at <mailto:Wien at zeus.theochem.tuwien.ac.at>
>     http://zeus.theochem.tuwien.__ac.at/mailman/listinfo/wien <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>
>
>
>
> --
> Alpa Dashora
>
>
> _______________________________________________
> 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/
--------------------------------------------------------------------------