Re: [Wien] Which notation for the spin direction in hexagonal structure

2016-10-11 Thread Laurence Marks
3 index notation is used everywhere in Wien2k.

On Tue, Oct 11, 2016 at 9:40 AM, Zhu, Jianxin <jx...@lanl.gov> wrote:

> Dear Xavier,
>
> It means it is not defined with respect to the primitive lattice vectors.
> The lattice parameters given in case.struct file are sometimes for the
> conventional unit cell.
>
> I appreciate if you can confirm.
>
> Thanks,
>
> Jianxin
>
>
> From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Xavier
> Rocquefelte <xavier.rocquefe...@univ-rennes1.fr>
> Reply-To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at
> >
> Date: Sunday, October 9, 2016 at 5:00 AM
> To: "wien@zeus.theochem.tuwien.ac.at" <Wien@zeus.theochem.tuwien.ac.at>
> Subject: Re: [Wien] Which notation for the spin direction in hexagonal
> structure
>
> Dear Colleague
>
> The notation is with three indices.
>
> It will be along the directions defined in your case.struct file.
>
> In other words, if you put 0 0 1, it will be along the c-axis of your
> case.struct file.
>
> Best Regards
>
> Xavier
>
>
>
> Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit :
>
> Dear Wien2k users
>
> I want to introduce the spin-orbit coupling in my calculation for a
> hexagonal structure.
>
> Would you inform me which notation should we use to introduce the spin
> direction : that of 3 indicesor that of 4 indices.
>
> NB: The spin direction for my case is the z direction
>
> Best regards
>
> --
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
>
>
>
>
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-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
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Re: [Wien] Which notation for the spin direction in hexagonal structure

2016-10-11 Thread Abderrahmane Reggad
Hello again

I have resolved the problem.

Now I ovserved that as in the case of NiO , the spin-orbit coupling doesn't
improve the gap for my compound.

My question is:

Which quantities are influenced by the spin-orbit coupling?

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] Which notation for the spin direction in hexagonal structure

2016-10-09 Thread Abderrahmane Reggad
Thanks Dr Xavier for your quick reply

After typing the command : initso_lapw I got this error

algerien1970@linux-1h0d:~/Bureau/NiS> initso_lapw
The file NiS.in2c has been generated automatically

>Please select the direction of the moment ( h k l )
   (For R-lattice in R coordinates)(default 0 0 1): 001
atom 1 is Ni1
atom 2 is Ni2
atom 3 is S 1

Select  atom-numbers (1,2,3) or "ranges of atoms" (1-3,9-12) (without
blanks)
for which you would NOT like to add SO interaction
 (default none, just press "enter" ):

For large spin orbit effects it might be necessary to include many more
eigenstates from lapw1 by increasing EMAX in case.in1(c).

>Please enter EMAX(default 5.0 Ryd):

The radial basis set for heavy atoms with p-semicore states is very
limited. One can improve this by adding RLOs. Note: you MUST NOT add
RLOs for atoms like oxygen, therefore the default is set to NONE
>Add RLO for NONE, ALL, CHOOSE elements? (N/a/c) : N
cat: .ieds: Aucun fichier ou dossier de ce type
 Check the generated NiS.inso file (RLOs,...)
 Check the generated NiS.in1 file (Emax at the bottom of the file)

In spinpolarized case SO may reduce symmetry.

The program symmetso dedects the proper symmetry and creates new struct and
input files. (Note, equivalent atoms could become inequivalent in some
cases).

Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
forrtl: severe (59): list-directed I/O syntax error, unit 5, file
/home/algerien1970/Bureau/NiS/NiS.inso
Image  PCRoutineLine
Source
symmetso   0044269A  Unknown   Unknown  Unknown
symmetso   00440297  Unknown   Unknown  Unknown
symmetso   00403174  MAIN__ 68
symmetso.f
symmetso   00402B06  Unknown   Unknown  Unknown
libc.so.6  2B6AAA165B05  Unknown   Unknown  Unknown
symmetso   004029F9  Unknown   Unknown  Unknown
0.000u 0.003s 0:00.00 0.0%  0+0k 0+0io 0pf+0w
error: command   /home/algerien1970/soft/wien2k/symmetso symmetso.def
failed
 A new structure for SO calculations has been created (_so).
 If you commit it will create new  NiS.struct, in1(c), in2c, inc,
 clmsum/up/dn, vspup/dn and vnsup/dn files. (Please SAVE any previous
 calculations)

NOTE: Files for -orb (NiS.indm(c),inorb,dmatup/dn) must be adapted manually
Do you want to use the new structure for SO calculations ? (y/N)

How to solve this problem

I will be very grateful

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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Re: [Wien] Which notation for the spin direction in hexagonal structure

2016-10-09 Thread Xavier Rocquefelte

Dear Colleague

The notation is with three indices.

It will be along the directions defined in your case.struct file.

In other words, if you put 0 0 1, it will be along the c-axis of your 
case.struct file.


Best Regards

Xavier



Le 09/10/2016 à 12:52, Abderrahmane Reggad a écrit :

Dear Wien2k users

I want to introduce the spin-orbit coupling in my calculation for a 
hexagonal structure.


Would you inform me which notation should we use to introduce the spin 
direction : that of 3 indicesor that of 4 indices.


NB: The spin direction for my case is the z direction

Best regards

--
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie




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[Wien] Which notation for the spin direction in hexagonal structure

2016-10-09 Thread Abderrahmane Reggad
Dear Wien2k users

I want to introduce the spin-orbit coupling in my calculation for a
hexagonal structure.

Would you inform me which notation should we use to introduce the spin
direction : that of 3 indicesor that of 4 indices.

NB: The spin direction for my case is the z direction

Best regards

-- 
Mr: A.Reggad
Laboratoire de Génie Physique
Université Ibn Khaldoun - Tiaret
Algerie
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