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Date: 2009/12/23 20:51
Name: jafar azamat   <>

Dear Prof.T.Ozaki and OPENMX users
I work via openmx & calculate quantum conductivity for our system.In our works, in conductivity file we have this error:

i2 i3 k2 k3 conductance (G0, up spin) conductance (G0, down spin)
0 0 0.0000 0.0000 nan nan
what is nan??

please help me.

Thank you very much.
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Re: Required ( No.1 )
Date: 2009/12/24 13:06
Name: N.Kolchenko   <>

var = NaN (NaN - Not-a-Number) is the special form for result of an operation on invalid inputs, for example:
if {
(1.) var = 0/0,
(2.) var = log(negative_value),
(3.) var = any_function(NaN), .. etc.}
then (var = nan).
Program continue calculations and can finish with NaN in outputs (due to feature (3.)).

More info - see, for example Wiki...
Re: Required ( No.2 )
Date: 2010/01/09 03:29
Name: shahryar zeynali  <>
References: input file

Dear professor:
I am working Carbon nanotube & want to calculate Electronics propertis (DOS , Band structer)of carbon nanotube dopted by Boron & Nitrogen by Openmx.
I can not Optimized & calculate this system. please give input file this system.

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