[Wien] Struct file rounding errors from the output of VASP. Unable to solve after repeated attempts.

[fabien.tran at vasp.at]

Hi,

You can use the program xyz2struct:
mv Contcar_BaTiO3_relaxed.vasp case.xyz
x xyz2struct
mv xyz2struct.struct case.struct

Then you have to execute init_lapw in step-by-step mode (i.e., with -m 
flag for recent WIEN2k versions). At the end you should get the same 
struct file as the one that is attached.


On 04.05.2024 11:01, Pranjal Nandi wrote:
> Dear Community,
> 
> I have a hexagonal lattice which I relaxed in VASP and then converted
> to cif and then cif2struct.
> 
> Then I also changed the coordinates to fraction such as 2/3 and 1/3.
> 
> However, still then I am receiving this warnings and suggestions from
> sgroup and x symmetry.
> 
> SPACE GROUP DOES NOT CONTAIN INVERSION
> 
> Angle Gamma is exactly 120. degrees.
> 
> If this is supposed to be a hexagonal lattice, STOP and put  H
> lattice type
> 
> alpha(3) .gt. 91.0; reset to 90.1
> 
> 0.000u 0.003s 0:00.00 0.0%     0+0k 0+120io 0pf+0w
> 
> SPACE GROUP DOES NOT CONTAIN INVERSION
> 
> Angle Gamma is exactly 120. degrees.
> 
> If this is supposed to be a hexagonal lattice, STOP and put  H
> lattice type
> 
> alpha(3) .gt. 91.0; reset to 90.1
> 
> 0.000u 0.003s 0:00.00 0.0%     0+0k 0+120io 0pf+0w
> 
> Could someone be kind to explain what parameters in the struct file I
> need to change so that the rounding off errors doesn’t happen and by
> doing x symmetry and sgroup the symmetry is detected as H?
> 
> I am unable to intrepret the issue.
> 
> Requesting your assistance.
> 
> With warm regards,
> 
> Pranjal
> 
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