Re: [Wien] Georg K. H. Madsen and Pavel Novak method

[karima Physique]

Thank you very much, Prof. Gavin Abo

2018-03-06 4:07 GMT+01:00 Gavin Abo :

> username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001
> 'NiO.scf' 2 | head -2 | tail -1
>  NiO.scf::3DD001: 3D*  0.109619395 Ry [1]
> username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001
> 'NiO.scf' 2 | tail -1
>  NiO.scf::3DD001: 3D*  0.142149349 Ry
>
> username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001
> 'NiO.scf' 2
>  NiO.scf::3DD001: 3D*  0.109619395 Ry
>  NiO.scf::3DD001: 3D*  0.142149349 Ry
>
> I could be wrong, but check your :log file, you will likely see in it:
>
> (x) lcore -up
> (x) lcore -dn
>
> It may be that the 0.109619395 Ry (or similar value that you got) comes
> from the "x lcore -up" while the 0.142149349 Ry comes from the "x lcore
> -dn".  Since the equation in section V of [2] has epsilon_3d_up, it may be
> that the values are needed from the "-up" instead of the "-dn".
>
> [1] http://wien2k-algerien1970.blogspot.com/2016/08/how-to-
> calculate-u-parameter-in-nickel.html
> [2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf
>
>
> On 3/5/2018 4:00 PM, karima Physique wrote:
>
> Dear wien2k users:
>
> According to Georg K. H. Madsen and Pavel Novak method for the estimation
> of Ueff, they use the penultimate eigenvalue of d orbital d (head -2 | tail
> -1), I would be grateful if you can explain to me why they did not take the
> last value (tail -1)?
> Thank you in advance
>
>
>
> ___
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> wien@zeus.theochem.tuwien.ac.at/index.html
>
>
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Re: [Wien] Georg K. H. Madsen and Pavel Novak method

[Gavin Abo]

username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 
'NiO.scf' 2 | head -2 | tail -1

 NiO.scf::3DD001: 3D*  0.109619395 Ry [1]

username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 
'NiO.scf' 2 | tail -1

 NiO.scf::3DD001: 3D*  0.142149349 Ry

username@computername:~/wien/wiendata/NiO/NiO_+.50$ grepline :3dd001 
'NiO.scf' 2

 NiO.scf::3DD001: 3D*  0.109619395 Ry
 NiO.scf::3DD001: 3D*  0.142149349 Ry

I could be wrong, but check your :log file, you will likely see in it:

(x) lcore -up
(x) lcore -dn

It may be that the 0.109619395 Ry (or similar value that you got) comes 
from the "x lcore -up" while the 0.142149349 Ry comes from the "x lcore 
-dn".  Since the equation in section V of [2] has epsilon_3d_up, it may 
be that the values are needed from the "-up" instead of the "-dn".


[1] 
http://wien2k-algerien1970.blogspot.com/2016/08/how-to-calculate-u-parameter-in-nickel.html

[2] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/Constraint_U.pdf

On 3/5/2018 4:00 PM, karima Physique wrote:

Dear wien2k users:

According to Georg K. H. Madsen and Pavel Novak method for the 
estimation of Ueff, they use the penultimate eigenvalue of d orbital d 
(head -2 | tail -1), I would be grateful if you can explain to me why 
they did not take the last value (tail -1)?

Thank you in advance


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[Wien] Georg K. H. Madsen and Pavel Novak method

[karima Physique]

Dear wien2k users:

According to Georg K. H. Madsen and Pavel Novak method for the estimation
of Ueff, they use the penultimate eigenvalue of d orbital d (head -2 | tail
-1), I would be grateful if you can explain to me why they did not take the
last value (tail -1)?
Thank you in advance
___
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Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html