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bshliu

铁虫 (小有名气)

应助: 1 (幼儿园)
金币: 680.1
散金: 10
帖子: 150
在线: 461.9小时
虫号: 473153
注册: 2007-12-05
专业: 半导体材料

[交流] 传一个PWscf构建超晶胞到脚本程序

#!/bin/bash
echo -e "establish a supercell from a unit cell"
echo -e "Please input the number of the atoms:\c"
read atomnumber
echo -e "Please input the types of the atoms:\c"
read atomtypes
echo -e "Please in put the lattice paremeters\na b  c  cos(ab)  cos(bc) cos(ac)"
read a b c Calpha Cbeta Cgamma
echo -e "please input the rule for supercell\n x1  y2  z3 "
read x1 y2 z3
if [ -f input.txt ];then
echo "exist"
rm -f input.txt
fi
let kcount=0
let increase=1
while [ $kcount -ne $atomnumber ]; do

echo -e "please input the $kcount atom x, y, z coordinates...\n atom type x    y  z"
read atomtype x y z
echo -e "$x  $y  $z\n"
xx=$x; yy=$y; zz=$z
kcountx=0

while [ $kcountx -lt $x1 ]; do
      kcounty=0
      while [ $kcounty -lt $y2 ]; do
            kcountz=0
            while [ $kcountz -lt $z3 ]; do
            x=`echo $x1 $kcountx $xx|awk '{printf "%0.8f\n", 1/$1*$2+$3/$1}'`
            y=`echo $y2 $kcounty $a $b $yy|awk '{printf "%0.8f\n", 1/$1*$2*$4/$3+$5/$1}'`
            z=`echo $z3 $kcountz $a $c $zz|awk '{printf "%0.8f\n", 1/$1*$2*$4/$3+$5/$1}'`
            echo "$x $y $z"
            kcountz=$((kcountz+1));
            echo $atomtype $x $y $z >>input.txt
            done
      kcounty=$((kcounty+1));
      done
kcountx=$((kcountx+1));
  done
let kcount=kcount+1
done

直接cp在成.sh文件，按赵提示运行就可以构造任意大小到超晶报
有喜欢PWscf计算的虫子可以交流交流
本人的
E－mail: liubaoshun@126.com

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