[Wien] Use of -in1new switch

[Chukwuemeka Okoye]

Thank you all for your assistance.
Total energy for calculation with with in1new : -21632.231418 Ry;
Equilibrium lattice constant (a0) = 6.0218A, B0 = 180GPa
Total energy for calculation *without *in1new : -21632.243558 Ry,
Equilibrium lattice 6.0779A, B0 =135GPa
Expmental lattice constant = 5.924A

The warnings appeared in the first few cycles(first 4 out of 17) .

Perhaps following the suggestions, one could choose the result from
calculation *without in1new switch* since :ENE is clearly more negative.

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


On Wed, May 6, 2020 at 6:32 PM Tran, Fabien <fabien.tran at tuwien.ac.at>
wrote:

> In addition to what P. Blaha wrote, comparing the total energy (:ENE) of
> the two calculations may tell you which one is the most reliable. The one
> with the most negative :ENE should be considered.
>
>
> ------------------------------
> *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 6:48 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Use of -in1new switch
>
> 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
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
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