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传一个PWscf构建超晶胞到脚本程序
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#!/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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wangqj1
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2楼2008-08-18 13:26:07
3楼2008-08-19 17:55:04
haiw201
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4楼2008-08-19 20:31:26
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你首先自己要知道一个BaTiO3晶胞的院子坐标，然后输入处理 我给出TiO2金红石 2*2*2的supercell的构造过程 首先知道TiO2金红石的六个院子坐标 －这个可用ms求出 Ti 0.000000000 0.000000000 0.000000000 Ti 0.500000000 0.50000000 0.322500000 O 0.304800000 0.304800000 0.000000000 O 0.695200000 0.695200000 0.000000000 O 0.195200000 0.804800000 0.322500000 O 0.804800000 0.195200000 0.322500000 然后执行shell establish a supercell from a unit cell Please input the number of the atoms  lease input the types of the atomslease in put the lattice paremetersa b c cos(ab) cos(bc) cos(ac) please input the rule for supercell x1 y2 z3 exist please input the 0 atom x, y, z coordinates... atom type x y z 0.000000000 0.000000000 0.000000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.32244009 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.32244009 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.32244009 0.50000000 0.50000000 0.00000000 0.50000000 0.50000000 0.32244009 please input the 1 atom x, y, z coordinates... atom type x y z 0.500000000 0.50000000 0.322500000 0.25000000 0.25000000 0.16125000 0.25000000 0.25000000 0.48369009 0.25000000 0.75000000 0.16125000 0.25000000 0.75000000 0.48369009 0.75000000 0.25000000 0.16125000 0.75000000 0.25000000 0.48369009 0.75000000 0.75000000 0.16125000 0.75000000 0.75000000 0.48369009 please input the 2 atom x, y, z coordinates... atom type x y z 0.304800000 0.304800000 0.000000000 0.15240000 0.15240000 0.00000000 0.15240000 0.15240000 0.32244009 0.15240000 0.65240000 0.00000000 0.15240000 0.65240000 0.32244009 0.65240000 0.15240000 0.00000000 0.65240000 0.15240000 0.32244009 0.65240000 0.65240000 0.00000000 0.65240000 0.65240000 0.32244009 please input the 3 atom x, y, z coordinates... atom type x y z 0.695200000 0.695200000 0.000000000 0.34760000 0.34760000 0.00000000 0.34760000 0.34760000 0.32244009 0.34760000 0.84760000 0.00000000 0.34760000 0.84760000 0.32244009 0.84760000 0.34760000 0.00000000 0.84760000 0.34760000 0.32244009 0.84760000 0.84760000 0.00000000 0.84760000 0.84760000 0.32244009 please input the 4 atom x, y, z coordinates... atom type x y z 0.195200000 0.804800000 0.322500000 0.09760000 0.40240000 0.16125000 0.09760000 0.40240000 0.48369009 0.09760000 0.90240000 0.16125000 0.09760000 0.90240000 0.48369009 0.59760000 0.40240000 0.16125000 0.59760000 0.40240000 0.48369009 0.59760000 0.90240000 0.16125000 0.59760000 0.90240000 0.48369009 please input the 5 atom x, y, z coordinates... atom type x y z 0.804800000 0.195200000 0.322500000 0.40240000 0.09760000 0.16125000 0.40240000 0.09760000 0.48369009 0.40240000 0.59760000 0.16125000 0.40240000 0.59760000 0.48369009 0.90240000 0.09760000 0.16125000 0.90240000 0.09760000 0.48369009 0.90240000 0.59760000 0.16125000 0.90240000 0.59760000 0.48369009 输出坐标文件在input.txt 希望对你有用 |
5楼2008-08-19 22:12:20
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