[Wien] How to get "klist file" for orthorhombic P structure

[Gavin Abo]

You likely need to describe further what the problem is.

Take for example the attached SnS.struct having space group 62_Pnma.

1. In a Linux terminal on a system with XCrySDen version 1.6.2, enter: 
xcrysden

2. Click File -> Open WIEN2k -> Select k-path

3. Select the particular k-path that you want, then click OK

4. Type in how many "total number of k-points along the path" that you 
want, for example: 100

5. Click OK

6. Type in a File name, for example: SnS.klist_path

7. Click Save

8. Click Close

9.  If successful, a SnS.klist_path file is generated

For the above, see if you can view the animated gif at [1].

[1] https://drive.google.com/file/d/1frAafWmawB0GoLvl6OapoFxKz-LpWGFv/view

Kind Regards,
Gavin
WIEN2k user

On 8/23/2023 9:32 AM, Chang, Hong Young wrote:
>
> Dear Wien2k users,
>
> I am trying to calculate Band Structure for an Orthorhombic Crystal 
> structure (# of space group: 62, Pnma).
>
> Because Wien2k/SRC_templates/klist provides for 4 klist files ( fcc, 
> bcc, hcp, and simple cubic), I have tried to get K-meshes of Brillouin 
> zone from “XCRYSDEN” software. But, it is not possible to make 
> “xcrysden.klist” from XCRYSDEN (1.6 version) for Wien2k.
>
> Maybe, XCRYSDEN (1.6 version) does not provide the function of “Save 
> K-Path” for Wien2k.  Please, let me know how to generate a klist file 
> for the Orthorhombic P structure.
>
> In advance, I appreciate your interest in my question.
>
> Sincerely,
>
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SnS                                                                            
P   LATTICE,NONEQUIV.ATOMS:  2 62_Pnma                                         
MODE OF CALC=RELA unit=bohr                                                    
 21.127138  7.524889  8.180624 90.000000 90.000000 90.000000
ATOM  -1: X=0.35070000 Y=0.25000000 Z=0.02010000
          MULT= 4          ISPLIT= 8
      -1: X=0.64930000 Y=0.75000000 Z=0.97990000
      -1: X=0.85070000 Y=0.25000000 Z=0.47990000
      -1: X=0.14930000 Y=0.75000000 Z=0.52010000
S          NPT=  781  R0=0.00010000 RMT=    2.2800   Z: 16.000                 
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
ATOM  -2: X=0.61937000 Y=0.25000000 Z=0.38060000
          MULT= 4          ISPLIT= 8
      -2: X=0.38063000 Y=0.75000000 Z=0.61940000
      -2: X=0.11937000 Y=0.25000000 Z=0.11940000
      -2: X=0.88063000 Y=0.75000000 Z=0.88060000
Sn         NPT=  781  R0=0.00001000 RMT=    2.5000   Z: 50.000                 
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
                     1.0000000 0.0000000 0.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
-1 0 0-0.00000000
 0-1 0-0.00000000
 0 0-1-0.00000000
       1
 1 0 0 0.00000000
 0 1 0 0.00000000
 0 0 1 0.00000000
       2
-1 0 0 0.50000000
 0-1 0 0.00000000
 0 0 1 0.50000000
       3
-1 0 0-0.00000000
 0 1 0 0.50000000
 0 0-1-0.00000000
       4
-1 0 0 0.50000000
 0 1 0 0.50000000
 0 0 1 0.50000000
       5
 1 0 0 0.50000000
 0-1 0 0.50000000
 0 0-1 0.50000000
       6
 1 0 0 0.00000000
 0-1 0 0.50000000
 0 0 1-0.00000000
       7
 1 0 0 0.50000000
 0 1 0-0.00000000
 0 0-1 0.50000000
       8