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您的足迹: • Spin-orbit coupling with noncollinear magnetization calculation • HSE bandsctructure calculation
pwmat:demo:hseband

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pwmat:demo:hseband [2024/02/04 09:10] – penggepwmat:demo:hseband [2026/07/30 04:09] (当前版本) – 外部编辑 127.0.0.1
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 +~~DISCUSSION:off~~
 ====== HSE bandsctructure calculation ====== ====== HSE bandsctructure calculation ======
  
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 <WRAP round info> <WRAP round info>
-  - Read IN.VR from previous SCF calculation. To copy OUT.VR, OUT.FERMI and OUT.HSEWR* from the HSE SCF calculation of example [[HSEscf.md|GaAs HSE SCF calculation]] to your current working drectory and rename IN.VR. +  - Read IN.VR from previous SCF calculation. To copy OUT.VR, OUT.FERMI and OUT.HSEWR* from the HSE SCF calculation of example [[HSEscf.md|GaAs HSE SCF calculation]] to your current working drectory and rename IN.VR.
   - IN.KPT is the k-points file which PWmat will use for band structure calculation, one can use “split_kp.x” utility to get it. You should prepare an input file for “split_kp.x”, which can be named “gen.kpt”:   - IN.KPT is the k-points file which PWmat will use for band structure calculation, one can use “split_kp.x” utility to get it. You should prepare an input file for “split_kp.x”, which can be named “gen.kpt”:
  
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 </code> </code>
  
-After running "`split_kp.x gen.kpt`", it will generate "`IN.KPT`" and "`HIGH_SYMMETRY_POINT`" (high-symmetry points information) files.  +After running "`split_kp.x gen.kpt`", it will generate "`IN.KPT`" and "`HIGH_SYMMETRY_POINT`" (high-symmetry points information) files.
  
 </WRAP> </WRAP>
pwmat/demo/hseband.1707037838.txt.gz · 最后更改: 2024/02/04 09:10 由 pengge