[Wien] Use of -in1new switch

[Chukwuemeka Okoye]

Hi,
For calculation without -in1new, B0 =135GPa, with -in1new switch B0
=180GPa.  FCC  structure(F-43m)


*------------------------------Chukwuemeka M I Okoye*

*Department of Physics and Astronomy,*

*University of Nigeria, *

*Nsukka, Enugu State,*
*Nigeria*
Telephone: +234 7038766990
E-mail: cmi.okoye at unn.edu.ng


On Wed, May 6, 2020 at 5:09 PM Tran, Fabien <fabien.tran at tuwien.ac.at>
wrote:

> Hi,
>
> What are differences for B0 and the geometry?
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> Chukwuemeka Okoye <cmi.okoye at unn.edu.ng>
> *Sent:* Wednesday, May 6, 2020 5:52 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* [Wien] Use of -in1new switch
>
> Dear All,
> I noticed significant disparity in the outcome of structure optimization
> when the -in1new switch is used and when it is not used. Specifically, the
> bulk moduli (B0) are quite different. This is despite the fact all other
> parameters such as RKmax, kpoints, Ecut, *.in1 etc are the same in both
> cases. The only difference is that in one case the the sequence is
> init_lapw, run_lapw -cc 0.0001 then optimize.job and in the other init_lapw
> , run_lapw -in1new 5 , run_lapw -cc 0.0001 and optimize.job.
>
> your kind assistance will be highly appreciated.
>
> Regards
>
>
> *------------------------------ Chukwuemeka M I Okoye *
>
> *Department of Physics and Astronomy, *
>
> *University of Nigeria, *
>
> *Nsukka, Enugu State, *
> *Nigeria*
> Telephone: +234 7038766990
> E-mail: cmi.okoye at unn.edu.ng
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