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PAO file name and adpack input
Date: 2005/10/07 16:59
Name: Watari, Noriko   <noriko_watari@mhi.co.jp>

In the 'Definition.of.Atomic.Species' block of OpenMX input file,
user must be specify the construction of atomic orbital, for example,
's11p11'.
Where or by which keyword can user specify this in adpack input file?
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Re: PAO file name and adpack input ( No.1 )
Date: 2005/10/08 07:18
Name: T.Ozaki

Hi,

For the generation of PAO, there are two keywords,
maxL.pao and num.pao. For example, in case of

maxL.pao 2 # default=2
num.pao 5

five radial functions are generated for each L-component
up to L=2, and stored into a PAO file.

Then, if the basis set is specified by 's1p1' in an OpenMX
input file, the first s- and p-radial functinos are extracted
from the data stored in the PAO file.

Best regards,

T.Ozaki
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Re: PAO file name and adpack input ( No.2 )
Date: 2005/10/11 11:07
Name: Watari, Noriko  <noriko_watari@mhi.co.jp>

Thank you.
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