Re: [Wien] Use of -in1new switch

234 7038766990 >> E-mail: cmi.ok...@unn.edu.ng >> >> >> On Wed, May 6, 2020 at 5:09 PM Tran, Fabien >> wrote: >> >>> Hi, >>> >>> What are differences for B0 and the geometry? >>> >>> >>> -- >>> *From:* W

Re: [Wien] Use of -in1new switch

, 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

Re: [Wien] Use of -in1new switch

The in1new switch was develope some time ago as an attempt to give automatically "optimal E-parameters". This is true in some cases, however, there are cases where in1new produces a nonsense in1 file. For those reasons it is no longer recommended (see UG), unless you "know what you are

Re: [Wien] Use of -in1new switch

> -- >> *From:* Wien on behalf of >> Chukwuemeka Okoye >> *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 dis

Re: [Wien] Use of -in1new switch

PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Use of -in1new switch 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

Re: [Wien] Use of -in1new switch

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.

Re: [Wien] Use of -in1new switch

Hi, What are differences for B0 and the geometry? From: Wien on behalf of Chukwuemeka Okoye 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

[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

[Wien] Use of in1new switch for spin orbit coupling

Dear Wien2k users, My case.in1 initially looked this WFFIL(WFPRI, SUPWF) 8.00 104 (R-MT*K-MAX; MAX L IN WF, V-NMT 0.306 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 00.30 0.000 CONT 1 0 -3.56 0.001 STOP 1 1 -1.38