How to study the effect of pressure on lattice parameters of orthorhombic structure based on the Murnagham equation

To optimize the orthorhombic structure follow the procedure in the following link: https://wien2k-algerien1970.blogspot.com/2016/09/optimization-of…

[Wien] After supercell, add impurity... x sgroup change space group

Serhat Ayık Sun, 24 Jan 2021 12:32:20 -0800 Dear Wien2k users, In my original struct file, I have (B Lattice) 3 non equiv. atoms (Chemical fo…

[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] Space group change during running x sgroup

Peeyush Kumar Kamlesh Thu, 23 Jul 2020 13:04:27 -0700 Dear Wien2k users, Greetings! I am working on XYZ half-Heusler compounds with space group…

How to change the monoclinic space group #12 to the space group C2/m accepted by wien2k

How to do Volume Optimization (TiC example)