[Wien] Regarding sudden stopping in scf calculations

[Laurence Marks]

Your energies appear converged to .001 Ryd  I do not think that there is a
problem. If you want higher convergence of the energy you have to use -ec
0.0001 for instance.

---------------------------
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
 On Jul 29, 2012 6:26 AM, "Kondaiah Samudrala" <konda.physics at gmail.com>
wrote:

>  Dear Sir,
>
> I am sorry to not giving complete details. Here with i include day file
> and grep :ENE *.scf results also
> :ENE  : ********** TOTAL ENERGY IN Ry =        -4787.36787351
> :ENE  : ********** TOTAL ENERGY IN Ry =        -4787.02071410
> :ENE  : ********** TOTAL ENERGY IN Ry =        -4785.58607603
> :ENE  : ********** TOTAL ENERGY IN Ry =        -4785.54019487
> :ENE  : ********** TOTAL ENERGY IN Ry =        -4785.41137188
> :ENE  : ********** TOTAL ENERGY IN Ry =        -4785.37900914
> :ENE  : ********** TOTAL ENERGY IN Ry =        -4785.34924239
> :ENE  : ********** TOTAL ENERGY IN Ry =        -4785.34735303
> :ENE  : ********** TOTAL ENERGY IN Ry =        -4785.34723557
> :ENE  : ********** TOTAL ENERGY IN Ry =        -4785.34723018
>
>
> In the calculations, i used Rkmax is 2.5 and Gmax is 20 and 0.001Ry energy
> convergence for testing purpose. After 2 cycles dayfile shows that:
> completes without any error message. But my energies are not converged
> properly.
>
> with regards
> S.Appalakondaiah
>
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