[Wien] Regarding sudden stopping in scf calculations

[tran at theochem.tuwien.ac.at]

It's hard to help you without knowing more details. Have you checked
in case.dayfile for an error message? At which step does the calculation
stop (at the end of an iteration or in the middle)?

On Sun, 29 Jul 2012, Kondaiah Samudrala wrote:

> Dear all,
> 
> I am working CHNO based molecular compounds. While running scf calculations
> for my compounds, i am facing same error for all compounds. Here with i am
> attaching the struct fule, in1 and in2 files for complete details. While
> running the programme it runs up to 8 to cycles and suddenly stop the
> calculation with out showing any error. Also, energies are not converged
> properly.
> 
> e.g.
> 
> :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
> 
> 
> Pls help me in this issue.
> 
> 
> with regards
> S,Appalakondaiah
>