<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN">
<HTML><HEAD>
<META http-equiv=Content-Type content="text/html; charset=iso-8859-1">
<META content="MSHTML 6.00.6000.16481" name=GENERATOR>
<STYLE></STYLE>
</HEAD>
<BODY bgColor=#ffffff>
<DIV><FONT face=Arial size=2>Dear all,</FONT></DIV>
<DIV><FONT face=Arial size=2>I have a question concerning local rotation matrix.
I have done and saved scf calculation using default values for local rotation
matrix. Now, I want to change from global to local coordinate system to get dz2
and dx2y2 as bonding orbitals pointed with their lobes into oxygen. I changed in
struct file local rotation matrix around V atom, and now the question is what
should I do the next in order to calculate DOS, should I run the programs
according the order in w2web interface or should I rerun again scf?</FONT></DIV>
<DIV><FONT face=Arial size=2>Regards,</FONT></DIV>
<DIV><FONT face=Arial size=2>Igor</FONT></DIV>
<DIV><FONT face=Arial size=2></FONT> </DIV></BODY></HTML>