The "NaN" can result if "R0=0.00000000" for an atom. For R0 of atom 5, did you use "R0=.0001"? The number of digits matters for maintaining the format of the case.struct, and it should likely be changed to exactly "R0=0.00010000".
The error you probably got with "R0=.0001": forrtl: severe (64): input conversion error ... On 7/5/2012 8:44 AM, ben amara imen wrote: > 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 > > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120705/adeb9650/attachment.htm>