[Wien] Regarding sudden stopping in scf calculations

[Kondaiah Samudrala]

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
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