[Wien] Use of -in1new switch

[Chukwuemeka Okoye]

Hi, The equation-of-state fits are  quite good. Thanks.


*------------------------------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 5:25 PM Chukwuemeka Okoye <cmi.okoye at unn.edu.ng>
wrote:

> 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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>
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