|||
1. Run pwscf to obtain the ground state of diamond
pw.x<diamond.scf>scf.out
2. Run pwscf to obtain the Bloch states on a uniform k-point grid
pw.x<diamond.nscf>nscf.out
3. Run wannier90 to generate a list of the required overlaps (written into the diamond.nnkp file).
wannier90.x -pp diamond
4. Run pw2wannier90 to compute the overlap between Bloch states and the projections for the starting guess (written in the diamond.mmn and diamond.amn files).
pw2wannier90.x<diamond.pw2wan>pw2wan.out
5. Run wannier90 to compute the MLWFs.
wannier90.x diamond
Tips:
The pools are not implemented in pw2wannier90
Archiver|手机版|科学网 ( 京ICP备07017567号-12 )
GMT+8, 2024-11-24 13:59
Powered by ScienceNet.cn
Copyright © 2007- 中国科学报社