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 tel
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
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 amara
hello
i'm trying to use the supercell.When I excuted the nn file ,this error
appear
ERROR !!!
RMT( 3)=2.0 AND RMT( 5)=NaN
SUMS TO NaN GT NNN-DIST= 4.74760
ATOM 4 In ATOM 6 S
RMT( 4)=2.0 AND RMT( 6)=1.8
SUMS TO 3.8 LT. NN-DIST= 4.74
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