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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TITLE
H 9
RELA
10.728063 10.728063 26.579464 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00437000
MULT= 2 ISPLIT= 4
-1: X=0.00000000 Y=0.00000000 Z=0.50437000
Ti1 NPT= 781 R0=0.00005000 RMT= 1.8800 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.66666667 Y=0.33333333 Z=0.33770000
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333333 Z=0.83770000
Ti2 NPT= 781 R0=0.00005000 RMT= 1.8800 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.33333333 Y=0.66666667 Z=0.67104000
MULT= 2 ISPLIT= 4
-3: X=0.33333333 Y=0.66666667 Z=0.17104000
Ti3 NPT= 781 R0=0.00005000 RMT= 1.8800 Z: 22.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.16245000 Y=0.32981000 Z=0.07528000
MULT= 6 ISPLIT= 8
-4: X=0.67019000 Y=0.83264000 Z=0.07528000
-4: X=0.16736000 Y=0.83755000 Z=0.07528000
-4: X=0.67019000 Y=0.83755000 Z=0.57528000
-4: X=0.16736000 Y=0.32981000 Z=0.57528000
-4: X=0.16245000 Y=0.83264000 Z=0.57528000
O 4 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.82912000 Y=0.66314000 Z=0.40861000
MULT= 6 ISPLIT= 8
-5: X=0.33686000 Y=0.16598000 Z=0.40861000
-5: X=0.83402000 Y=0.17088000 Z=0.40861000
-5: X=0.33686000 Y=0.17088000 Z=0.90861000
-5: X=0.83402000 Y=0.66314000 Z=0.90861000
-5: X=0.82912000 Y=0.16598000 Z=0.90861000
O 5 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.49578000 Y=0.99647000 Z=0.74195000
MULT= 6 ISPLIT= 8
-6: X=0.00353000 Y=0.49931000 Z=0.74195000
-6: X=0.50069000 Y=0.50422000 Z=0.74195000
-6: X=0.00353000 Y=0.50422000 Z=0.24195000
-6: X=0.50069000 Y=0.99647000 Z=0.24195000
-6: X=0.49578000 Y=0.49931000 Z=0.24195000
O 6 NPT= 781 R0=0.00010000 RMT= 1.7000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.24919000
MULT= 2 ISPLIT= 4
-7: X=0.00000000 Y=0.00000000 Z=0.74919000
Ba7 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.66666667 Y=0.33333333 Z=0.58252000
MULT= 2 ISPLIT= 4
-8: X=0.66666667 Y=0.33333333 Z=0.08252000
Ba8 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.33333333 Y=0.66666667 Z=0.91585000
MULT= 2 ISPLIT= 4
-9: X=0.33333333 Y=0.66666667 Z=0.41585000
Ba9 NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 56.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
6 NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
1
0-1 0 0.00000000
1-1 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 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.50000000
4
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.50000000
5
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.50000000
6
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