thirdorder

介绍

Thirdorder可帮助创建用于计算非谐原子间力常数的输入文件,利用系统的对称性来最小化所需的DFT计算次数,同时该应用也可以允许用户根据运行的结果构建三阶IFC矩阵。

算例获取

思源一号

/dssg/share/sample/thirdorder

π2.0

/lustre/share/samples/thirdorder

集群上的thirdorder

思源一号上的thirdorder

使用方法如下

mkdir ~/thirdorder && cd ~/thirdorder
cp -r /dssg/share/sample/thirdorder/* ./
singularity shell /dssg/share/imgs/thirdorder/thirdorder.sif
thirdorder_espresso.py scf.in

运行结果如下将显示thirdorder能够正常使用

Usage:
     /opt/software/install/sousaw-thirdorder-6050bebe4dd1/thirdorder_espresso.py unitcell.in sow na nb nc cutoff[nm/-integer] supercell_template.in
     /opt/software/install/sousaw-thirdorder-6050bebe4dd1/thirdorder_espresso.py unitcell.in reap na nb nc cutoff[nm/-integer]

π2.0上的thirdorder

使用方法如下

mkdir ~/thirdorder && cd ~/thirdorder
cp -r /lustre/share/samples/thirdorder/* ./
singularity shell /lustre/share/img/x86/thirdorder/thirdorder.sif
thirdorder_espresso.py scf.in

运行结果如下将显示thirdorder能够正常使用

Usage:
     /opt/software/install/sousaw-thirdorder-6050bebe4dd1/thirdorder_espresso.py unitcell.in sow na nb nc cutoff[nm/-integer] supercell_template.in
     /opt/software/install/sousaw-thirdorder-6050bebe4dd1/thirdorder_espresso.py unitcell.in reap na nb nc cutoff[nm/-integer]

参考链接


最后更新: 2024 年 05 月 11 日