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<div class="moz-cite-prefix">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".<br>
<br>
The error you probably got with "R0=.0001":<br>
<br>
forrtl: severe (64): input conversion error ...<br>
<br>
On 7/5/2012 8:44 AM, ben amara imen wrote:<br>
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cite="mid:CACAZvnoNiUEUMD2OS8_Kcz73B-saGZ=LKad-+=n_pPuvTg+qxg@mail.gmail.com"
type="cite">
<div dir="ltr">Hello ! <br>
<br>
I used the supercell 2*21. and have two questions:<br>
<br>
<br>
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????<br>
<br>
2) Besides, when i executed the nn file i have a error . They
tell me this's probably i <span>have an extra space or so in
the line with RMT for the dopant atom (is the atom number
5),</span>But it' s not my case .Can some one help me ??<br>
<pre> 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
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