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pwmat:demo:bandsctructure

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pwmat:demo:bandsctructure [2024/02/04 16:52] – 创建 penggepwmat:demo:bandsctructure [2024/02/04 16:54] (当前版本) – [Calculations] pengge
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 <note> <note>
  
-  - Read IN.VR from previous SCF calculation. To copy OUT.VR and OUT.FERMI from the SCF calculation of example [[scf.md|Si SCF Calculation]] to your current working drectory and rename IN.VR.+  - Read IN.VR from previous SCF calculation. To copy OUT.VR and OUT.FERMI from the SCF calculation of example [[scf|Si 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>
  
-{{../image/bandstructure.png| band}}+{{:pwmat:demo:bandstructure.png|band}}
  
 ===== Download ===== ===== Download =====
pwmat/demo/bandsctructure.1707036758.txt.gz · 最后更改: 2024/02/04 16:52 由 pengge