[Wien] optic (transitions)

[emami seyyed amir abbas]

Dear users

I obtained dielectric function curve (both real and imaginary). There are some 
peaks in imaginary part of dielectric function which correspond to transition 
on its band structure. How can i specify which transition in bands correspond 
to those peaks? 

Thanks in advance.
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[Wien] A new package for the Convergence Tests

[Abderrahmane Reggad]

Dear users of Wien2k

Our group, because of the tedious task of convergence tests operation, has
asked to our colleague Mr Benabdellah to develop a code that can do the job
for us.

The result is this beta version that needs improvement according to your
remarks after trying it.

You can download the package from the link below:

https://drive.google.com/file/d/0B-QmTukdEFfQSDFqeG4tLTFzQW8/view?usp=sharing


And you can learn how to use it from this link :

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

I hope you will find in this package a benefit

Best regards



-- 
Mr: A.Reggad
Laboratoire de Génie Physique


Université Ibn Khaldoun - Tiaret
Algerie
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[Wien] A new package for the Convergence Tests

[Abderrahmane Reggad]

This the corrected link for the use of the package

[Wien] A new package for the Convergence Tests



-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] A new package for the Convergence Tests

[Abderrahmane Reggad]

Sorry for the bad link

This is the correct link

Link


Good Luck

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] Change of structure symmetry

[delamora]

Dear Tomas

Are you a hokey player? I suppose not!

The problem with this is that the cell goes from CXY to P then in the cell the 
number of atoms doubles.

What I did is to see the positions of the changes of the atoms with sgroup

Before sgroup:

 1: X=0.5000 Y=0. Z=0.6300
 2: X=0. Y=0. Z=0.6300
 3: X=0.5000 Y=0.2500 Z=0.38122315
 3: X=0.5000 Y=0.7500 Z=0.38122315
 4: X=0.5000 Y=0.2500 Z=0.87877685
 4: X=0.5000 Y=0.7500 Z=0.87877685
 5: X=0.7500 Y=0. Z=0.35739347
 5: X=0.2500 Y=0. Z=0.35739347


16: X=0.5000 Y=0.7500 Z=0.73290499
17: X=0.2500 Y=0.34304549 Z=0.35413297
17: X=0.7500 Y=0.65695451 Z=0.35413297
17: X=0.7500 Y=0.34304549 Z=0.35413297
17: X=0.2500 Y=0.65695451 Z=0.35413297
18: X=0.7500 Y=0.15695450 Z=0.90586703
=

After sgroup

 1: X=0.6300 Y=0.6300 Z=0.5000
 2: X=0.6300 Y=0.6300 Z=0.
 3: X=0.63122315 Y=0.38122315 Z=0.
 4: X=0.63122315 Y=0.38122315 Z=0.5000
 5: X=0.12877685 Y=0.87877685 Z=0.
 6: X=0.12877685 Y=0.87877685 Z=0.5000
 7: X=0.35739347 Y=0.35739347 Z=0.2500
 7:X= 0.35739347 Y=0.35739347 Z=0.7500
.

20: X=0.98290499 Y=0.73290499 Z=0.5000
21: X=0.51108748 Y=0.35413297 Z=0.2500
21:X= 0.51108748 Y=0.35413297 Z=0.7500
22: X=0.69717846 Y=0.35413297 Z=0.2500
22:X= 0.69717846 Y=0.35413297 Z=0.7500
23: X=0.74891253 Y=0.90586703 Z=0.2500


As you can see

a=>c

b+c=>a

c=>b

then you can see how the atoms split, for example

atoms '3' split into '3' and '4'

atoms '17' split into '21' and '22'

one have to take into account that the original structure is

CXY and a,b are equivalent to a+.5,b+.5


The b+c=>a is the consequence of the 90 => 135 degrees


I would be easy to make a program to change 135 => 90


Thank for your comments


 Pablo


De: Wien  en nombre de Tomas Kana 

Enviado: viernes, 14 de octubre de 2016 05:24:55 a. m.
Para: A Mailing list for WIEN2k users
Asunto: Re: [Wien] Change of structure symmetry

Dear Pablo,
I tried to play with your structure and I succeeded.
First,  run
x supercell
always one cell in x- y- and z- directions
zero shift in all directions
 Enter your  target lattice type:
P
(you must choose primitive lattice in order to break
the symmetries you do not want there).
Zero vacuum in all directions.
Then
cp TiO2-sup_super.struct TiO2-sup.struct
Edit the TiO2-sup.struct file and find the two Cu atoms.
Rewrite the space after first Cu to 1.
Rewrite the space after second Cu to 2.
Or do these two things comfortably using w2web.
You must have them inequivalent.
By the way, are you sure that the vacuum you have for your slab is
sufficient? When I use slabs I try to have vacuum around 20 bohrs.
Then  run
x sgroup
By checking TiO2-sup.outputsgroup you see that sgroup has chosen
monoclinic lattice but with all three angles equal to 90 degrees.
(Space group 56  6 Pm)
Then, I STRONGLY RECOMMEND TO ERASE ONE OF THE Cu ATOMS,
probably the one at the position 0 0 0.
It worked on my computer.
HTH
Tomas
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