Hello !
I used the supercell 2*21. and have two questions:
1) the dopant atom take a 0. 0 value ,by default, for R0!!! but when
I changed its value to .0001 or 0.5 , the execution of nn has
failed.What can i do
2) Besides, when i executed the nn file i have a error . They
The NaN can result if R0=0. 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=0.0001.
The error you probably got with R0=.0001:
forrtl: severe (64): input
case.struct is a formatted file: every digit should be at the right
place. Probably you have an extra space or so in the line with RMT for
atom 5, which makes the RMT-value of your atom 5 to become an unreadable
object (Not A Numerical quantity) for nn.
Stefaan
On 4/07/2012 18:01, ben
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