[Wien] SCF is not conversed in 11 iteration for TiC test case

[Dr. K. C. Bhamu]

Thank You Prof Marks
But I also tried with -ec 0.0001 and left unchecked -cc as mentioned below:

>    Dear All wien2k users
>>
>>  I have selected the following parameters: 3% reduction, rkmax 7, lmax
>> 10, kpoint-1000 with Shift k-mesh y, Energy 2.0 in TiC.in1_st file,
>> instgen_lapw - no spin polarised, PBE96, -6.0.
>>
>>  When I click on *Prepare input files *then I got the following files
>>
>> in0, in1, in2, inc and inm files generated (*no case.in1c file is
>> generated0*.
>>
>> with -ec 0.0001
>>
>> *It SCF conversed into 9 iterations* and energy analysis is as below:
>>
>>
>> --- ENE -----------
>> :ENE  : ********** TOTAL ENERGY IN Ry =        -1784.13380728
>> :ENE  : ********** TOTAL ENERGY IN Ry =        -1784.08745504
>> :ENE  : ********** TOTAL ENERGY IN Ry =        -1784.00297754
>> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.98554678
>> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96353428
>> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96497501
>> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96268090
>> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96263476
>> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96261344
>>
>> --- FER -----------
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6933434621
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.6983570438
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7109073318
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7152568186
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7215751110
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7235424064
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7305559942
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7312026244
>> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7299098968
>>
>>
>>  Plz help me how to overcome this problem so that my SCF also converse in
>> 11 iterations.
>>
>>  With thanks and regards
>>      Dr. Bhamu
>>
>
>
>
> --
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> Corrosion in 4D: MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150711/1191648c/attachment.html>