[Wien] Ce 4f open cores

[Arena Konta]

Hi All,
 
I follow the the instruction "open core" treatment of 4(5)f electrons. I have 
to shift the energy for Ce 4f by 0.8, so I changed the first line, but I don't 
know which else lines modified/remove and why?
 
 
15 0.80  0  NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT, IPRINT
1,-1,2   ( N,KAPPA,OCCUP)
2,-1,2   ( N,KAPPA,OCCUP)
2, 1,2   ( N,KAPPA,OCCUP)
2,-2,4   ( N,KAPPA,OCCUP)
3,-1,2   ( N,KAPPA,OCCUP)
3, 1,2   ( N,KAPPA,OCCUP)
3,-2,4   ( N,KAPPA,OCCUP)
3, 2,4   ( N,KAPPA,OCCUP)
3,-3,6   ( N,KAPPA,OCCUP)
4,-1,2   ( N,KAPPA,OCCUP)
4, 1,2   ( N,KAPPA,OCCUP)
4,-2,4   ( N,KAPPA,OCCUP)
4, 2,4   ( N,KAPPA,OCCUP)
4,-3,6   ( N,KAPPA,OCCUP)
0
 
Thank you in advance
Arena, Moscow
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Re: [Wien] A new package for the Convergence Tests

[Abderrahmane Reggad]

Hello again

here is the link for the package

https://wien2k-algerien1970.blogspot.com/2016/09/the-full-version-of-conversgence-tests.html

Good luck
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Re: [Wien] error in calculation of eigen value

[Gavin Abo]

This looks like the WIEN2k 17.1 w2web bug reported before [1,2].

Are you using the fixed band.pl and scf.pl from the mailing list [3] or 
band.patch and scf.patch [4] for WIEN2k 17.1?


[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16743.html
[2] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16843.html
[3] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16069.html

[4] https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1

On 3/7/2018 8:45 PM, Lalit Mohan wrote:

My version is 7.1

During execution of band structure task
at command x lapw1 -band
i am getting following message

Commandline: *x lapw1 -band *
Program input is: *""*

At line 75 of file modules_tmp_.F (unit = 5, file = 'root.in1c')
Fortran runtime error: End of file
0.003u 0.000s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /opt/wien2k/lapw1c lapw1.def   failed
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Re: [Wien] Help:GaAs-wannier functions

[Gavin Abo]

Did you add wannier90.x to the environmental PATH? [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05974.html ]


There are different ways to do that in Linux.  Add it to the PATH in 
.bashrc, add it to a bin folder that is in the PATH, etc.


For example, add it to $WIENROOT:

username@computername:~/Desktop$ which wannier90.x
username@computername:~/Desktop$ cd ~/wannier90-2.1.0/
username@computername:~/wannier90-2.1.0$ cp wannier90.x 
$WIENROOT/wannier90.x

username@computername:~/wannier90-2.1.0$ cd ~
username@computername:~$ which wannier90.x
/home/username/WIEN2k/wannier90.x

On 3/8/2018 3:27 AM, Jyoti Thakur wrote:


Thanks alot!!!

We have successfully installed wannier90 according to your instructions.

after installation of wannier90, we are trying to run a test 
calculation GaAs -wannier functions as shown 
in;https://www.youtube.com/watch?v=R4c1YHDh3GEwien2k 
youtube video.


We have followed all steps according to youtube/wannier90 user-guide.

init_w2w
continue with  wannier90 or restart with kgen?  (c/r)
c
next is wannier90
-> wannier90.x -pp computes kmesh...
>   wannier90 -pp    (11:53:55)
/home/manish/program/WIEN17/wannier90: line 167: wannier90.x: command 
not found

0.0u 0.0s 0:00.02 0.0% 0+0k 0+0io 0pf+0w
*error: command   /home/manish/program/WIEN17/wannier90 -pp    failed*



Please help us to proerly sort out of this problem.


Thanx in advance


Warm Regards
---
Jyoti Thakur
National Post-Doctoral Fellow,
Department of Physics & Astrophysics,
University of Delhi
New Delhi-110007, (New Delhi) INDIA

/*always think +ve.*/


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[Wien] Help:GaAs-wannier functions

[Jyoti Thakur]

Thanks alot!!!

We have successfully installed wannier90 according to your instructions.

after installation of wannier90, we are trying to run a test calculation
GaAs -wannier functions as shown in; https://www.youtube.com/watch?
v=R4c1YHDh3GEwien2k youtube video.

We have followed all steps according to youtube/wannier90 user-guide.

init_w2w
continue with  wannier90 or restart with kgen?  (c/r)
c
next is wannier90
-> wannier90.x -pp computes kmesh...
>   wannier90 -pp(11:53:55)
/home/manish/program/WIEN17/wannier90: line 167: wannier90.x: command not
found
0.0u 0.0s 0:00.02 0.0% 0+0k 0+0io 0pf+0w
*error: command   /home/manish/program/WIEN17/wannier90 -ppfailed*



Please help us to proerly sort out of this problem.


Thanx in advance

Warm Regards
---
Jyoti Thakur
National Post-Doctoral Fellow,
Department of Physics & Astrophysics,
University of Delhi
New Delhi-110007, (New Delhi) INDIA

*always think +ve.*
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