刘鹏飞的个人博客分享 http://blog.sciencenet.cn/u/pfliu89

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pwscf-wannier90

已有 4167 次阅读 2017-8-9 11:24 |个人分类:Quantum-ESPRESSO|系统分类:科研笔记| wannier90

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



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