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

[Abderrahmane Reggad]

Thanks Dr Xavier for your quick reply

After typing the command : initso_lapw I got this error

algerien1970 at 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              PC                Routine            Line
Source
symmetso           000000000044269A  Unknown               Unknown  Unknown
symmetso           0000000000440297  Unknown               Unknown  Unknown
symmetso           0000000000403174  MAIN__                     68
symmetso.f
symmetso           0000000000402B06  Unknown               Unknown  Unknown
libc.so.6          00002B6AAA165B05  Unknown               Unknown  Unknown
symmetso           00000000004029F9  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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