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

[Laurence Marks]

You do not have a problem! The charge convergence is very sensitive to
numerical issues, so using -cc 0.0001 demands a lot and is probably not a
good idea.

Until you understand Wien2k well, perhaps best to stay with defaults.

On Fri, Jul 10, 2015 at 10:48 AM, Dr. K. C. Bhamu <kcbhamu85 at gmail.com>
wrote:

>    Dear All wien2k users
>
>  I reinstalled the latest version of Wien2k (14.2) on lenovo i3 (4GB RAM)
> 64  bit with latest ifort and mkl library.
>  I tried to get SCF as mentioned in UG but the SCF is conversed in 14
> iterations
>
>  With -cc 0.0001
>
>  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.
>
> I left unchecked -ec.
>
> The following are the energy analysis:
>
> Analysis of parameter:
> :ENE :FER
> in TiC.scf (showing last 10 / 1 lines)
>
> --- ENE -----------
> :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
> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96261624
> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96261968
> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96262016
> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96262061
> :ENE  : ********** TOTAL ENERGY IN Ry =        -1783.96262092
> --- FER -----------
> :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
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7300270359
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7301998769
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302566406
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302677380
> :FER  : F E R M I - ENERGY(TETRAH.M.)=   0.7302878329
> ...............................................................................................
>
> 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150710/890653c0/attachment.html>