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

2018-03-06 Thread 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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>
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Re: [Wien] Importing .cif files to struct

2018-03-06 Thread Sherif Yehia 
Dear Xavier
  Thank you v. much For your quick answer  I know now my mistake 
unfortunately for some unknown reason I am able to send messages but not 
getting any 

I received your  file and comment from the    site hope this will end soon !!!
That is  why I am not able to communicate with the respectable users   
I really have more questions but I have to wait till I receive messages from 
the site
Thanks again


Your cif file contains 3 settings explaining why cif2struct cannot work.Here is 
the first setting of the cif file.

Cheers

Xavier 

On Tuesday, March 6, 2018 1:27 PM, Sherif Yehia  
wrote:
 

 Dear  Users 

 The attached  .cif file  data have been compiled from 

the crystallographic data sheet for 
"HoCo3 Crystal Structure" taken from SpringerMaterials (sm_isp_sd_0452309).
When I try to use cif2struct   I get the following error 

Cell dimension(s) missing! F F F
Can I get some advice  to get  case.struct

Thank you


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Re: [Wien] Importing .cif files to struct

2018-03-06 Thread Xavier Rocquefelte 

Your cif file contains 3 settings explaining why cif2struct cannot work.

Here is the first setting of the cif file.

Cheers

Xavier


Le 06/03/2018 à 12:27, Sherif Yehia a écrit :

Dear  Users

 The attached  .cif file  data have been compiled from

the crystallographic data sheet for
"HoCo3 Crystal Structure" taken from SpringerMaterials 
(sm_isp_sd_0452309).


When I try to use cif2struct   I get the following error

_Cell dimension(s) missing!_
_ F F F_

Can I get some advice  to get  case.struct

Thank you


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Stc1.cif
Description: application/vnd.multiad.creator.cif
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[Wien] Importing .cif files to struct

2018-03-06 Thread Sherif Yehia 
Dear  Users 

 The attached  .cif file  data have been compiled from 

the crystallographic data sheet for 
"HoCo3 Crystal Structure" taken from SpringerMaterials (sm_isp_sd_0452309).
When I try to use cif2struct   I get the following error 

Cell dimension(s) missing! F F F
Can I get some advice  to get  case.struct

Thank you


sm_isp_sd_0452309_download(2).cif
Description: application/vnd.multiad.creator.cif
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