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您的足迹: • DOS calculation
pwmat:demo:dos

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后一修订版		前一修订版
pwmat:demo:dos [2024/02/04 08:45] – 创建 penggepwmat:demo:dos [2026/07/30 04:09] (当前版本) – 外部编辑 127.0.0.1
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 +~~DISCUSSION:off~~
 ====== DOS calculation ====== ====== DOS calculation ======
  
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 <note> <note>
-  - Read IN.WG from previous SCF calculation. To copy OUT.WG from the SCF calculation of example ''%%Si SCF Calculation <Si_SCF_Calculation.html>%%''_ to your current working drectory and rename IN.WG.  +  - Read IN.WG from previous SCF calculation. To copy OUT.WG from the SCF calculation of example ''%%Si SCF Calculation <Si_SCF_Calculation.html>%%''_ to your current working drectory and rename IN.WG. 
-  - You also need copy OUT.EIGEN and OUT.FERMI from the SCF calculation of example ''%%Si SCF Calculation <Si_SCF_Calculation.html>%%''_ to your current working drectory. +  - You also need copy OUT.EIGEN and OUT.FERMI from the SCF calculation of example ''%%Si SCF Calculation <Si_SCF_Calculation.html>%%''_ to your current working drectory.
   - For large systems, you can first do a scf calculation with a small number of k points, then increase the number of k points for the NONSCF calculation. DOS calculation is performed with the output (OUT.WG and OUT.EIGEN) of NONSCF.   - For large systems, you can first do a scf calculation with a small number of k points, then increase the number of k points for the NONSCF calculation. DOS calculation is performed with the output (OUT.WG and OUT.EIGEN) of NONSCF.
 </note> </note>
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    ulimit -s unlimited    ulimit -s unlimited
    cd $PBS_O_WORKDIR    cd $PBS_O_WORKDIR
-   +
    mpirun -np 4 PWmat | tee output    mpirun -np 4 PWmat | tee output
 </code> </code>
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 </code> </code>
  
-{{../image/dos.jpg| dos}}+{{:pwmat:demo:dos.jpg|dos}}
  
 ===== Download ===== ===== Download =====
pwmat/demo/dos.1707036348.txt.gz · 最后更改: 2024/02/04 08:45 由 pengge