[QE-users] Error using wannier90.x

Dear all, I am trying to obtain the bands for bulk MoS2 using Wannier functions. I was able to: 1. obtain the nnkp file by applying wannier90.x -pp mos2 (input win file) 2. obtain the "amn" "mmn" and "eig" files by applying pw2wannier90.x However when applying wannier90.x again to get

[QE-users] Reg - Absorption spectrum study

Hello Everyone, I tried to predict the absorption spectrum properties of pure and TM cations -doped TiO2 by using turbo_davidson, turbo_lanczos, and epsilon.x methods. But I could not bring results due to multiple issues with TDDFT (i.e., PPs issues and metallic properties of the material issues,

[QE-users] Error - unknown cell_dofree ibrav

Dear all, I am trying to do the vc_relax calculation of Si. But it cracked with an error task # 0 from init_dofree: error # 1 unknown cell_dofree ibrav I am using the 7.0 version of the Quantum espresso. And also checked in Modules/cell_base.f90 as suggested by the

[QE-users] Cell_dofree='ibrav'

0. This is a test of the functionality of the mailing list 1. Notice to those people who reported errors with cell_dofree='ibrav': it works for me Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone