[Wien] HI

[Peter Blaha]

When you use a recent version of WIEN2k you should NOT play with mixing.

Instead, use

more k-points

TEMP or TEMPS in case.in2 (with increasing broadening parameter).

In case your compond is a Holmium oxide (not clear from the formulae ???)
you may also have to use LDA+U in order to get an insulator.

Am 30.04.2011 09:04, schrieb Rajagopalan Mathrubutham:
> Dear WIEN users
>
> I am doing the total energy calculation for H02O3
>
> The space group is206 and the lattice parameter is 10.63 A
>
> The energy is not converging even after 90 iteration
>
> I used different exchange correlation and also different mixing
>
> I also tried spin polarized calculation also
>
> Will any one give a suggestion how to make this converge.
>
> Thanks in advance
>
> Regards and greetings
>
> Rajagopalan
>
> Dr.M.Rajagopalan
> Emeritus Scientist ( CSIR )
> Crystal Growth Centre
> Anna University
> Chennai 600 025, India
> Phone + 091- 44- 22213023 (R)
> + 091 -44- 22359208 (O)
> Cell 9790714283
>
>
>
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-- 
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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