Hello everyone, my first time posting into this forum so I apologise if I make my post into the wrong category. I would like to model omega phase of TiB2 although I was not able to find this stracture in the open crystalography database. But I found for example WB2 with the same structure in the same phase P6_3/mmc. I was wondering, is there any possibility using vc-relax to modify the WB2 structure to fit the TiB2? I was thinking about an iterative method, where I would do vc-relax with approximate k-point and wave energy cut off find the new coordinates, do scf to find better convergence for the parameters and to repeat this process a few times. Is a procedure like this correct to do? Thank you for all of your responses in advance, Have a nice day _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
