Hello ! I used the supercell 2*21. and have two questions:
1) the dopant atom take a 0. 00000 value ,by default, for R0!!! but when I changed its value to .0001 or 0.00005 , the execution of nn has failed.What can i do???? 2) Besides, when i executed the nn file i have a error . They tell me this's probably i have an extra space or so in the line with RMT for the dopant atom (is the atom number 5),But it' s not my case .Can some one help me ?? ERROR !!!!!!!!!!!!!!! RMT( 3)=2.00000 AND RMT( 5)= NaN SUMS TO NaN GT NNN-DIST= 4.74760 ATOM 4 In ATOM 6 S RMT( 4)=2.00000 AND RMT( 6)=1.80000 SUMS TO 3.80000 LT. NN-DIST= 4.74760 ERROR !!!!!!!!!!!!!!! RMT( 5)= NaN AND RMT( 3)=2.00000 SUMS TO NaN GT NNN-DIST= 4.74760 Best Regards -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/3faef6f8/attachment.htm>