[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 (…