[Wien] Querie on the -i switch for iterations_Spin Polarized Cases

[Gerhard Fecher]

Do you realy need the charge convergency  –cc 0.0001 for the volume optimization ?
What for ?

For a rough estimate –ec 0.0001 may be fine, you can sharpen the convergency criteria afterwards.
Then try for example –cc 0.001 –ec 0.00001 and  increase the k-points (copy the clm files don't use charge extrapolation in the second step)
check if the relaxed volume is different.

Sometimes a lot of 0's don't help a lot.

Ciao
Gerhard

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Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Mittwoch, 27. Oktober 2010 06:45
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] Querie on the -i switch for iterations_Spin Polarized Cases

Dear Wien2k users,
I was trying to volume optimize (some 5 structure changes, 4 atoms per lattice) a cubic case with the command in the optimize.job
Runsp_lapw –cc 0.0001 –ec 0.0001 –i 90 –so –p
However, in one or two cases, the SCF did not converge. What changes could be made keeping the same accuracy of charge and energy convergence.

SUDDHASATTWA GHOSH