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bshliu

Ìú³æ (СÓÐÃûÆø)

[½»Á÷] ´«Ò»¸öPWscf¹¹½¨³¬¾§°ûµ½½Å±¾³ÌÐò

#!/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

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E£­mail: liubaoshun@126.com
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haiw201

ľ³æ (ÕýʽдÊÖ)

²»»áÓÃ?
¿É·ñ½¨¸öBaTiO3µÄSupercellÑÝʾÏÂ????
4Â¥2008-08-19 20:31:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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watermall

½ð³æ (СÓÐÃûÆø)

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3Â¥2008-08-19 17:55:04
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bshliu

Ìú³æ (СÓÐÃûÆø)

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ÄãÊ×ÏÈ×Ô¼ºÒªÖªµÀÒ»¸öBaTiO3¾§°ûµÄÔº×Ó×ø±ê£¬È»ºóÊäÈë´¦Àí
ÎÒ¸ø³öTiO2½ðºìʯ 2*2*2µÄsupercellµÄ¹¹Ôì¹ý³Ì
Ê×ÏÈÖªµÀTiO2½ðºìʯµÄÁù¸öÔº×Ó×ø±ê  £­Õâ¸ö¿ÉÓÃmsÇó³ö
  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
È»ºóÖ´ÐÐshell
establish a supercell from a unit cell
Please input the number of the atomslease input the types of the atomslease in put the lattice paremeters
a   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
Êä³ö×ø±êÎļþÔÚinput.txt
Ï£Íû¶ÔÄãÓÐÓÃ
5Â¥2008-08-19 22:12:20
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
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