[ÇóÖú] vasp ¹ý¶É̬¼ÆËã ÏßÐÔ²åÖµ·½·¨¡£

7Â¥: Originally posted by xiao72379 at 2011-08-24 16:12:49:
ÎÒºÍcavedigerÐÖµÃÈÏʶÓеã³öÈë ²éÁËÏÂVTSTµÄ½Å±¾Ã²ËÆNEB¼ÆËãÏßÐÔÄÚ²åimageÓÃnebmake.plÊÇûʲôÎÊÌâµÄ  ÍøÕ¾É϶ÔÕâÒ»½Å±¾µÄ½âÊÍÈçÏ£º
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:
ÈçÌ⣬×Ô¼ºÔÚÓÃvasp×öÒ»¸ö½ðÊôÏà±äµÄ¹ý¶É̬£¬ÔÚvasp¼ÆËã¹ý³ÌÖУ¬ÓÃnebmake.pl£¨ÍøÉÏÏÂÔصģ¬ÓÃÀ´Éú³ÉnebÖмäµãµÄС³ÌÐò£©£¬µ«×Ô¼º×öµÄ½á¹ûÒ»Ö±²»ÄÜÖظ´±ðÈ˵Ť×÷¡£
so, ÔÚ×öneb,Éú³ÉÖмäµãµÄ¹ý³ÌÖУ¬»¹ÓÐÆäËû·½ ...

Originally posted by cavediger at 2011-06-01 18:49:57:
²åÖµÓÃINTERPOLATE°É£¬ºÃÏñ²»ÊÇÓÃnebmake

Originally posted by fangyongxinxi at 2011-06-01 20:44:59:
ÇëÎÊinterpolateÔÚÄÄÀïÓÐÏÂÔØ£¿
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