[Wien] Steps to perform volume optimization of orthorhombic structure

AJAY SINGH VERMA Thu, 30 Sep 2021 01:26:39 -0700 Dear Wien2k Users, I am performing volume optimization of orthorhombic structure. There ar…

[Wien] Error during abc & gamma (4D) optimization of a monoclinic system

shamik chakrabarti Sun, 23 Aug 2020 10:42:48 -0700 Dear wien2k users, During 4D optimization of a monoclinic syst…

[Wien] Simultaeneous optimization of atomic coordinates with lattice parameters

shamik chakrabarti Wed, 12 Aug 2020 02:04:46 -0700 Dear Wien2k users, I have edited the optimized.job by uncom…

[Wien] optimization vs experiment

tarek Thu, 06 Aug 2020 13:44:54 -0700 Dear Wien2k users/team When optimizing some structure I sometimes find an observable differences betwe…

[Wien] Query regarding structure optimization

shamik chakrabarti Sun, 21 Jun 2020 00:02:48 -0700 Dear Wien2k users, I have two queries; (1) Should we have to do force minimization *s…

[Wien] Structure relaxation for WO3 with atomic insertion from wien mailing list

Israel Omar Perez Lopez Sun, 14 Jun 2020 12:27:17 -0700 Dear Wien2k experts I am trying to do structure relaxation for WO3 with Li+ insertion fo…

How to do Volume Optimization (TiC example)

[Wien] optimization procedure - questions

Yevgen Melikhov   Thu, 05 Feb 2015 06:11:57 -0800 Dear Prof. Blaha, Dear users of WIEN2k, I have several questions on how best to perform optim…

[Wien] Minimization before Volume Optimization ?

Abderrahmane Reggad   Wed, 09 Nov 2016 03:32:08 -0800 Dear Wien2k Users I want to do volume optimization for 5 structures (nm (hex);afmI(hex),a…

How to do geometrical optimization of a surface structure

In this tutorial we present how to construct the surface structure using the the slab model and how to do geometrical optimization using 2 methods (…

How to exploit the results of volume optimization

When we do a volume optimization we get a file named case.vol. Now we have two choices: Choice 1: ******** If we want to fit the resuls fo…

The iterative procedure to optimize the hexagonal structure

This procedure is taken from a tutorial using the Excinting code and didn't tested using the wien2k code. In the next, we illustrate the itera…

Optimization of the orthorhombic structure using OrthoOpt package

To do the optimization of the orthorhombic structure you can use the following package: https://drive.google.com/file/d/0B-QmTukdEFfQZnh6UWU3RnJDX0…

geometry optimization with spin-orbit interaction (from wien mailing list )

Zhiyong Zhang Sat, 2 Oct 2010 22:17:24 -0700 (PDT)   Dear All, I have a few questions about geometry optimization. Is it possible to do ge…

The mbj method and the volume optimization (from wien mailing list)

These are some recommendations to do volume optimization with the method mBJ: 1.   Hello, When you use mBJ (number 28 in case.in0), the t…

Optimization Notes ( Minimization of atomic positions )

L. D. Marks , November 2004  1. Introduction  Most of the more complicated structures have free internal structural parameters, which can e…

How to do the minimizatipn of the internal parameters using the MSR1a method

To do that we use the example of the tetragonal structure of TiO2 - Create a new session and its corresponding directory. Generate the struc…

How to do the minimizatipn of the internal parameters using the PORT method

To do that we use the example of the tetragonal structure of TiO2 - Create a new session and its corresponding directory. Generate the s…