[Wien] mbj and so

[Parker, David S.]

Sahra, the easiest thing to do is to use initso.  Magnetization direction 
doesn't matter for a non-spin-polarized calculation, and the prompts after 
initso are to do things like, turn so off for certain atoms, which you don't 
need to do. All the nest, David Parker

From: Sahra Sahraii mailto:sahraii1...@yahoo.com>>
Reply-To: A users mailto:wien at 
zeus.theochem.tuwien.ac.at>>
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Thursday, January 10, 2013 1:15 PM
To: A users mailto:wien at 
zeus.theochem.tuwien.ac.at>>
Subject: [Wien] mbj and so


Dear WIEN2k users

I am running wien2k_12, I am trying  So calculation first time using InSb 
crystal . I face  some problems when I want to perform the so calculations :
1- I don,t know how should I edit the Insb. inso for the system that is not a 
spinpolarized system.
WFFIL
 4  1  0  llmax,ipr,kpot
 -10.   1.5   emin,emax (output energy window)
   0.  0.  1. direction of magnetization (lattice vectors)
 NX   number of atoms for which RLO is added
 NX1   -4.97  0.0005  atom number,e-lo,de (case.in1), repeat NX times
 0 0 0 0 0number of atoms for which SO is switch off; atoms


   for 
InSb crystal in line 4,5 and 6. What are the direction of magnetization, NX and 
NX1



2- I want to calculate the band gap of this compound using modified 
Beck-Johnson potential (mbj) , so I  want to perform mbj calculations with so, 
but I do not know how should I do that, for performing  the calculations of 
band gap using mbj potential I  use the following steps:

1-  Running regular initialization and scf

2-  Creating. Inm_vresp

3-  Editing InSb. In0 and setting  R2V option.

4-  Running  one more scf cycle .

5-  Savinge the calculation.

6-  Editing theInSb.in0 and changing the functional to option indxc=28

7-
 Copying the InSb. In0 InSb. In0_grr and changing indxc in Insb. In0_grr to 50.

8-  Running another scf cycle.


On the other hand for doing so calculations, after generating the structure 
file and initializing, I run a scf cycle with SO option, but I don,t know  what 
should I do when I want to run a scf cycle with so option and mbj potential.
best regards
sahraii

[Wien] mbj and so

[Sahra Sahraii]

Dear WIEN2k users
I am running wien2k_12, I am trying ?So calculation first time using InSb 
crystal .
I face ?some problems when I want to
perform the so calculations :
1- I don,t know how should I edit the Insb. inso for
the system that is not a spinpolarized system.
WFFIL
?4? 1? 0? llmax,ipr,kpot 
?-10.?? 1.5?? emin,emax (output energy window)
?? 0.? 0.? 1. direction of
magnetization (lattice vectors)
?NX?? number of atoms for
which RLO is added
?NX1?? -4.97? 0.0005? atom number,e-lo,de
(case.in1), repeat NX times
?0 0 0 0 0??? number of atoms for which
SO is switch off; atoms
?
???
 ?? for
InSb crystal in line 4,5 and 6. ?What are the direction of magnetization, NX
and NX1 ?
?
?
2- I want to calculate the band gap of this compound using modified 
Beck-Johnson potential (mbj) , so I ?want to perform mbj calculations with so, 
but I do not know how should I do that, for performing? the calculations of 
band gap using mbj potential I ?use the following steps:
1-? Running regular initialization and scf 
2-? Creating. Inm_vresp
3-? Editing InSb. In0 and setting ?R2V option.
4-? Running ?one more scf cycle .
5-? Savinge the calculation.
6-? Editing theInSb.in0 and changing the functional to option indxc=28
7-? Copying the InSb. In0 InSb. In0_grr and changing indxc in Insb. In0_grr 
to 50.
8-? Running another scf cycle.
?On the other hand for
doing so calculations, after generating the structure file and initializing, I
run a scf cycle with SO option, but I don,t know ?what should I do when I want 
to run a scf
cycle with so option and mbj potential.
best regards
sahraii
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[Wien] supercell

[Peter Blaha]

I don't know if your method is correct, since I don't know your method.

But:
 >  > I want to dope an element Y into the inverse spinel structure AB2O4.  It 
 > has spacegroup 227 Fd-3m.  However, Wien2k led me to use spacegroup 74 Imma 
 > with B lattice 
for this
 >  > structure, because it requires use of non-equivalent atoms.

Already this statement makes me suspicious. You have to use SG 227 ! But 
remember: there are 2 different "settings"
of this SG and you have to enter the positions compatible with the setting with 
inversion symmetry.
Study the spacegroups (see the link to the Bilbao-server)

I suggest you start out with elemental Si and try to setup this structure 
correctly.

Once you have your spinel with SG 227, you run  supercell.

You have to think how large your supercell should be (how many atoms you want 
to have). Typical
values range from 32 to 128 !!!
So if your original   F-centered cell has 7 atoms (or 14 ? I can't remember 
exactly ...) you can
run supercell:
1x1x1, P-lattice. This gives 4x7 =28 atoms (which is very small). Then you 
would eventually
split a position and introduce the dopant.

2x2x2, F-lattice: 8+7=56 atoms is a bit better
2x2x2, B-lattice: 16x7 atoms, pretty good ...
2x2x2, P-lattice: 32x7=224 atoms:  very good...

If your original cell has more atoms (14) the procedure is very similar, but of 
course you would stop earlier.


Am 09.01.2013 23:11, schrieb Mohamed ouaissa:
> Dear Peter,
>
> Thanks, but can you tell me if my method to dope a structure is correct?
>
> In other words, I have 74 Imma with B lattice, so select B lattice in 
> StructGen to split positions and add atoms, then use sgroup to find the new 
> structure (12 C2/m).
>
> Is it possible to tell me what i should do exactely?
>
> Thanks in advance for your response.
>
> Mohamed
>
>
> 
> *De :* Peter Blaha 
> *? :* A Mailing list for WIEN2k users 
> *Envoy? le :* Mercredi 9 janvier 2013 7h16
> *Objet :* Re: [Wien] supercell
>
> At www.wien2k.at you can find the lecture note of our workshop at pennstate 
> (http://www.wien2k.at/)
>
> Checkout my "getting started" document and maybe you can then understand the 
> meaning of P,B or F
> in supercell.
>
> Am 09.01.2013 00:27, schrieb Mohamed ouaissa:
>  > Dear wien2k users,
>  >
>  > I want to dope an element Y into the inverse spinel structure AB2O4.  It 
> has spacegroup 227 Fd-3m.  However, Wien2k led me to use spacegroup 74 Imma 
> with B lattice for this
>  > structure, because it requires use of non-equivalent atoms.  To dope 
> element Y in place of element A, for example A1-xYxB2O4 with different values 
> of x , I use supercell
>  > input 1, 1, and 1 for number of cells in x, y, and z direction, and shift 
> of atoms (0, 0, 0).  Since my the starting lattice is B, so I used a target 
> lattice of B.  Then, I
>  > split element A having one non-equivalent position into two non-equivalent 
> positions (for element A and Y) using StructGen. Finally, after running 
> sgroup, it gives me a
>  > structure with spacegroup 12 C2/m having CXZ lattice.  Does someone know 
> if this is the correct procedure?  Is it correct to use B as the target 
> lattice, or should the P
>  > lattice be used to split the 4e site for spacegroup 51 Pmma having P 
> lattice?
>  >
>  > What about if i will use a supercell 2, 1, and 1 or 2, 2, and 1 or 2, 2, 
> and 2 ??
>  >
>  > Thanks in advance for your response.
>  >
>  > Mohamed Ouaissa
>  >
>  >
>  >
>  >
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>  >
>
> --
> -
> Peter Blaha
> Inst. Materials Chemistry, TU Vienna
> Getreidemarkt 9, A-1060 Vienna, Austria
> Tel: +43-1-5880115671
> Fax: +43-1-5880115698
> email: pblaha at theochem.tuwien.ac.at  theochem.tuwien.ac.at>
> -
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>
>
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-- 
-
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-