[Wien] Solved:Error in JOINT during optical property

[alpa dashora]

Dear Prof. Blaha,

Thankyou very much for your help. After using TETRA and rerun x lapw1
-fermi, it removes the error.

With kind regards,

On Mon, Oct 29, 2012 at 3:42 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:

> 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<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
>>
>>
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>>
>>     --
>>
>>                                            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 <blaha at theochem.tuwien.ac.at>>    WWW: http://info.tuwien.ac.at/__*
>> *theochem/ <http://info.tuwien.ac.at/__theochem/> <
>> http://info.tuwien.ac.at/**theochem/ <http://info.tuwien.ac.at/theochem/>
>> >
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>>
>>
>>
>>
>>
>> --
>> Alpa Dashora
>>
>>
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>>
>>
> --
>
>                                       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/ <http://info.tuwien.ac.at/theochem/>
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-- 
Alpa Dashora
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