[Wien] What are the atomic positions of the antiferromagnetic structure of the NiS compund

Gavin Abo gsabo at crimson.ua.edu
Mon Mar 7 01:07:40 CET 2016


The short answer: contact the corresponding author(s) of the literature 
and ask them if they can provide that data.

The long answer:

You could try the following to see if you can get what you want.

1. Start with the NiAs structure [ 
https://chemistry.osu.edu/~woodward/ch754/struct/NiAs.htm ]:

username at computername:~/wiendata/NiS$ ls
NiS.struct
username at computername:~/wiendata/NiS$ sed -n '2p' NiS.struct
H   LATTICE,NONEQUIV.ATOMS:  2 194_P63/mmc <= Shows that NiS structure 
file with NiAs parameters has space group 194.

2. Split the Ni equivalent positions into non-equivalent ones.

Use the structeditor (refer to section "9.26 structeditor" in the WIEN2k 
usersguide) to split all the positions:

username at computername:~/wiendata/NiS$ octave
GNU Octave, version 3.8.1
...

octave:1> s=loadstruct('NiS.struct');
octave:2> p=makeprimitive(s);
octave:3> savestruct(p,'NiS.struct_prim');
octave:4> exit

Use a text editor (like gedit) to label the positions that you want to 
be non-equivalent
(similar to constructing  a supercell [ 
http://www.wien2k.at/reg_user/faq/supercells.html ]):

username at computername:~/wiendata/NiS$ sed -n '7p' NiS.struct_prim
Ni         NPT=  781  R0=.000050000 RMT= 2.31000   Z:  28.00000 <= 
Without special label
username at computername:~/wiendata/NiS$ sed -n '13p' NiS.struct_prim
Ni         NPT=  781  R0=.000050000 RMT= 2.31000   Z:  28.00000
username at computername:~/wiendata/NiS$ gedit NiS.struct_prim
username at computername:~/wiendata/NiS$ sed -n '7p' NiS.struct_prim
Ni1        NPT=  781  R0=.000050000 RMT= 2.31000   Z:  28.00000 <= With 
special label. WARNING: make sure you maintain the formatting (e.g., 
file spacing), else use StructGen.
username at computername:~/wiendata/NiS$ sed -n '13p' NiS.struct_prim
Ni2        NPT=  781  R0=.000050000 RMT= 2.31000   Z:  28.00000 <= Shows 
that one blank space was removed and 2 was added after Ni.
username at computername:~/wiendata/NiS$ mv NiS.struct NiS.struct_orig
username at computername:~/wiendata/NiS$ cp NiS.struct_prim NiS.struct

or an alternative method is to:

open NiS.struct in StructGen of w2web
select 'H' for the Lattice
click 'Save Structure'
click 'continue editing'
click 'split' next to Pos2 for the Ni atom (Atom 1)
enter 1 in the special label box (second box) for Atom 1 (Ni atom with 
position 0, 0, 0)
enter 2 in the special label box after Atom 2 (Ni atom with the position 
0, 0, 0.5)

3. Use the sgroup program to find and generate a structure file with the 
new space group:

username at computername:~/wiendata/NiS$ x sgroup
0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
username at computername:~/wiendata/NiS$ cp NiS.struct_sgroup NiSafm.struct
username at computername:~/wiendata/NiS$ sed -n '2p' NiSafm.struct
H   LATTICE,NONEQUIV.ATOMS:  3 164 P-3m1<= sgroup found and generated a 
structure file with space group 164, which seems to be what you are 
looking for.

You would still need to take NiSafm.struct, adjust it for your lattice 
constants (as you did not provide them), run init_lapw to make sure it 
passes all the checks, and look at it in XCrySDen to verify that it is 
still the same structure that is being used in the literature.

On 3/6/2016 1:36 PM, ABDERRAHMANE REGGAD wrote:
>
> Dear wien2k's users
>
> I'm going to do the antiferromagnetic calculation of the NiS compound 
> which has the NiAs structure in the non magnetic state (space group: 
> 195 ;atomic positions : Ni 2a     0, 0, 0         S 2c     1/3, 2/3, 1/4)
>
> The antiferromagnetic structure , as i found in the literature, has 
> the space group number of 164 which a subgroup of the first one .
>
> I need to know how to get the atomic poistions of the 
> antoferromagnetic strucure.
>
> Best wishes
> -- 
> Mr: A.Reggad
> Laboratoire de Génie Physique
> Université Ibn Khaldoun - Tiaret
> Algerie
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NiS                                                                            
H   LATTICE,NONEQUIV.ATOMS:  2 194_P63/mmc                                     
MODE OF CALC=RELA unit=ang                                                     
  6.821914  6.821914  9.501547 90.000000 90.000000120.000000                   
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 2          ISPLIT= 4
      -1: X=0.00000000 Y=0.00000000 Z=0.50000000
Ni         NPT=  781  R0=0.00005000 RMT=    2.3100   Z: 28.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.25000000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666667 Y=0.33333333 Z=0.75000000
S          NPT=  781  R0=0.00010000 RMT=    2.0200   Z: 16.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  24      NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       1
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       3
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       4
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0 1 0.00000000
       5
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0-1 0.00000000
       6
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
       7
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
       8
 1-1 0 0.00000000
 0-1 0 0.00000000
 0 0-1 0.00000000
       9
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
      10
 1-1 0 0.00000000
 1 0 0 0.00000000
 0 0-1 0.00000000
      11
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0 1 0.00000000
      12
 0 1 0 0.00000000
-1 1 0 0.00000000
 0 0 1 0.50000000
      13
 0-1 0 0.00000000
 1-1 0 0.00000000
 0 0-1 0.50000000
      14
-1 1 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.50000000
      15
-1 0 0 0.00000000
-1 1 0 0.00000000
 0 0 1 0.50000000
      16
 0 1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.50000000
      17
 0-1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.50000000
      18
 1-1 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.50000000
      19
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0-1 0.50000000
      20
-1 1 0 0.00000000
-1 0 0 0.00000000
 0 0-1 0.50000000
      21
-1 0 0 0.00000000
 0-1 0 0.00000000
 0 0 1 0.50000000
      22
 1-1 0 0.00000000
 1 0 0 0.00000000
 0 0 1 0.50000000
      23
 1 0 0 0.00000000
 1-1 0 0.00000000
 0 0-1 0.50000000
      24


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