<div>Dear Victor,</div> <div>Many thanks for your reply,</div> <div> </div> <div>I have perfomed your suggested rearragement , i.e. ABC - ABC set up of the Au layers, but the results were not changed , except for S-orbital only considerng for all of the elements in 'PAO.Basis', that the Free Energy values was became possitve.</div> <div> </div> <div> </div> <div>*** - I have not the PSEUDO.2.0 version, Would you send me that for generating the pseudo potential files, wish that works correctly. </div> <div> </div> <div>Best regards,</div> <div> </div> <DIV><FONT face=Arial size=2>Masoud Ganji,</FONT></DIV> <DIV><FONT face=Arial size=2>PhD student, Depatremt of chemistry,</FONT></DIV> <DIV><FONT face=Arial size=2> Ghaemshahr university, Iran.</FONT> </DIV><p> 
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