[Wien] Use of -in1new switch

[Tran, Fabien]

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<mailto:cmi.okoye at unn.edu.ng>


On Wed, May 6, 2020 at 5:25 PM Chukwuemeka Okoye <cmi.okoye at unn.edu.ng<mailto: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<mailto:cmi.okoye at unn.edu.ng>


On Wed, May 6, 2020 at 5:09 PM Tran, Fabien <fabien.tran at tuwien.ac.at<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>> on behalf of Chukwuemeka Okoye <cmi.okoye at unn.edu.ng<mailto: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<mailto:cmi.okoye at unn.edu.ng>
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