[求助] vasp 过渡态计算 线性插值方法。

7楼: Originally posted by xiao72379 at 2011-08-24 16:12:49:
我和cavediger兄得认识有点出入 查了下VTST的脚本貌似NEB计算线性内插image用nebmake.pl是没什么问题的  网站上对这一脚本的解释如下：
usage: nebmake.pl (POSCAR1) (POSCAR2) (number of images, NI)
output ...

eval '(exit $?0)' && eval 'exec perl -S $0 ${1+"$@"}' && eval 'exec perl -S $0 $argv:q' if 0; #;-*- Perl -*-  # This program interpolates between two POSCAR files by the given fraction.  use FindBin qw($Bin); use lib "$Bin"; use Vasp;  @args=@ARGV; @args==3 || die "usage: interpolate.pl \n";  $poscarfile1=$args[0]; $poscarfile2=$args[1]; $fraction=$args[2];  ($coordinates1,$basis,$lattice,$num_atoms,$total_atoms,$selectiveflag,$selective)   =read_poscar($poscarfile1);  print "Read $poscarfile1...\n";  ($coordinates2,$basis,$lattice,$num_atoms,$total_atoms,$selectiveflag,$selective)   =read_poscar($poscarfile2);  $description=`head -n 1 $poscarfile1`; chop($description);  print "Read $poscarfile2...\n"; print "Total atoms: $total_atoms...\n"; print "Lattice: $lattice...\n";  for ($i=0;$i<$total_atoms;$i++) {   for ($j=0;$j<3;$j++) {     $interpolated->[$i][$j]=pbc($coordinates1->[$i][$j]+$fraction*                                 pbc($coordinates2->[$i][$j]-$coordinates1->[$i][$j]));   } }  write_poscar($interpolated,$basis,$lattice,$num_atoms,$total_atoms,$selectiveflag,$selective,$description,"POSCAR.out");

Originally posted by fangyongxinxi at 2011-05-28 14:24:36:
如题，自己在用vasp做一个金属相变的过渡态，在vasp计算过程中，用nebmake.pl（网上下载的，用来生成neb中间点的小程序），但自己做的结果一直不能重复别人的工作。
so, 在做neb,生成中间点的过程中，还有其他方 ...

Originally posted by cavediger at 2011-06-01 18:49:57:
插值用INTERPOLATE吧，好像不是用nebmake

Originally posted by fangyongxinxi at 2011-06-01 20:44:59:
请问interpolate在哪里有下载？
望指教，谢谢。