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
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,
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
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