[Wien] Regarding sudden stopping in scf calculations

[tran at theochem.tuwien.ac.at]

Actually, I do not see what is the problem. The last few values of :ENE
are close enough such that the convergence criteria (0.001 Ry) is reached.
This is also what I can see from your case.dayfile, where the last line is
"ec cc and fc_conv 1 1 1" (convergence achieved). I am just wondering why
such a small Rkmax of 2.5 is used, while default is 7.

On Sun, 29 Jul 2012, Kondaiah Samudrala 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
>