run_dft_script.txt

来自「已经编译好的levoo程序」· 文本 代码 · 共 35 行

#!/bin/csh 
#################################################
# is used to run DFT to get 2nd derivative matrix
#################################################

#...... irrep =     1

set dir=irrep_1/d=0.01000
foreach file ( 1 2  )
   /bin/cp $dir/$file POSCAR
   vasp
   /bin/mv OUTCAR $dir/OUTCAR_$file
end
set dir=irrep_1/d=-0.01000
foreach file ( 1 2  )
   /bin/cp $dir/$file POSCAR
   vasp
   /bin/mv OUTCAR $dir/OUTCAR_$file
end

#...... irrep =     4

set dir=irrep_4/d=0.01000
foreach file ( 1  )
   /bin/cp $dir/$file POSCAR
   vasp
   /bin/mv OUTCAR $dir/OUTCAR_$file
end
set dir=irrep_4/d=-0.01000
foreach file ( 1  )
   /bin/cp $dir/$file POSCAR
   vasp
   /bin/mv OUTCAR $dir/OUTCAR_$file
end