[Wien] Regarding supercell
Riyajul Islam
riyajul80 at gmail.com
Wed Jul 11 15:21:00 CEST 2018
Dear Wien2k users,
I want create a 2x2x2 supercell of an orthorombic structure.
Aftercreating the supercell I copied case_super.struct to case.struct
the ran x nn wich gave me another structure and copied it to the
case.struct file. But when I ran x sgroup it gave me a spacegroup
51_Pmma. If I accept the structure created by x sgroup the supercell
reduces to 1x1x1, but if I don't accept it then I get an error in x
symmetry
GLSYM: THE CRYSTAL SYSTEM IS CUBIC
PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) = 48
PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 8
PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD ORIGIN OF COORDINATES
PGBSYM: SPACE GROUP CONTAINS INVERSION
SPACE GROUP CONTAINS INVERSION
BUT ATOMS SHOULD BE SHIFTED BY -0.25000000 -0.25000000 -0.25000000
BUT ATOMS SHOULD BE SHIFTED BY -0.25000000 -0.25000000 -0.25000000
number of atoms: 448
ATOM: -1
Ca1 operation # 1 1
Ca1 operation # 5 2 || z
Ca1 operation # 12 m n 110
Ca1 operation # 13 m n -110
pointgroup is mm2 (neg. iatnr!!)
axes should be: 2 || z, m n y
z-rotation vector: 0.0000 0.0000 1.0000
y-rotation vector: 1.0000 1.0000 0.0000 2
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
0.7071068 0.7071068 0.0000000 1.0000000 0.0000000 0.0000000
-0.7071068 0.7071068 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6
2 6 4 6 6
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 8 ISYM: 4 NSYM 8
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
ATOM: -2
Mn2 operation # 1 1
Mn2 operation # 5 2 || z
Mn2 operation # 12 m n 110
Mn2 operation # 13 m n -110
pointgroup is mm2 (neg. iatnr!!)
axes should be: 2 || z, m n y
z-rotation vector: 0.0000 0.0000 1.0000
y-rotation vector: 1.0000 1.0000 0.0000 2
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
0.7071068 0.7071068 0.0000000 1.0000000 0.0000000 0.0000000
-0.7071068 0.7071068 0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6
2 6 4 6 6
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 8 ISYM: 4 NSYM 8
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
ATOM: -3
Fe3 operation # 1 1
Fe3 operation # 2 -1
Fe3 operation # 13 m n -110
Fe3 operation # 19 2 || -110
pointgroup is 2/m (neg. iatnr!!)
axes should be: 2 || z, m n z
z-rotation vector: -1.0000 1.0000 0.0000
y-rotation vector: 0.7071 -0.7071 0.0000 0
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
0.0000000-0.7071068-0.7071068 1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068 0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6
4 6 6 -6 6
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 8 ISYM: 4 NSYM 8
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
ATOM: -4
Fe4 operation # 1 1
Fe4 operation # 12 m n 110
pointgroup is m (neg. iatnr!!)
axes should be: m n z
z-rotation vector: 1.0000 1.0000 0.0000
y-rotation vector: 0.0000 0.0000 -1.0000 0
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068 0.0000000 1.0000000 0.0000000
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4
4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6
6
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 16 ISYM: 2 NSYM 8
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
ATOM: -5
Fe5 operation # 1 1
Fe5 operation # 2 -1
Fe5 operation # 13 m n -110
Fe5 operation # 19 2 || -110
pointgroup is 2/m (neg. iatnr!!)
axes should be: 2 || z, m n z
z-rotation vector: -1.0000 1.0000 0.0000
y-rotation vector: 0.0000 0.0000 1.0000 0
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
0.0000000-0.7071068-0.7071068 1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068 0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 2 0 2 2 -2 2 4 0 4 2 -4 2 4 4 -4 4 6 0 6 2 -6 2 6 4 -6
4 6 6 -6 6
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 5 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 8 ISYM: 4 NSYM 8
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
ATOM: -6
O 6 operation # 1 1
O 6 operation # 13 m n -110
pointgroup is m (neg. iatnr!!)
axes should be: m n z
z-rotation vector: -1.0000 1.0000 0.0000
y-rotation vector: 0.0000 0.0000 -1.0000 0
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
0.0000000-0.7071068-0.7071068 1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068 0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4
4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6
6
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 6 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 16 ISYM: 2 NSYM 8
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
ATOM: -7
O 7 operation # 1 1
O 7 operation # 12 m n 110
pointgroup is m (neg. iatnr!!)
axes should be: m n z
z-rotation vector: 1.0000 1.0000 0.0000
y-rotation vector: 0.0000 0.0000 -1.0000 0
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068 0.0000000 1.0000000 0.0000000
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4
4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6
6
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 7 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 16 ISYM: 2 NSYM 8
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
ATOM: -8
O 8 operation # 1 1
O 8 operation # 12 m n 110
pointgroup is m (neg. iatnr!!)
axes should be: m n z
z-rotation vector: 1.0000 1.0000 0.0000
y-rotation vector: 0.0000 0.0000 1.0000 0
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068 0.0000000 1.0000000 0.0000000
1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4
4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6
6
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 8 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 16 ISYM: 2 NSYM 8
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
ATOM: -9
O 9 operation # 1 1
O 9 operation # 13 m n -110
pointgroup is m (neg. iatnr!!)
axes should be: m n z
z-rotation vector: -1.0000 1.0000 0.0000
y-rotation vector: 0.0000 0.0000 1.0000 0
WARNING: LOCAL ROTATION MATRIX CHANGED
LOCAL ROT MATRIX: NEW OLD
0.0000000-0.7071068-0.7071068 1.0000000 0.0000000 0.0000000
0.0000000-0.7071068 0.7071068 0.0000000 1.0000000 0.0000000
-1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
lm: 0 0 1 1 -1 1 2 0 2 2 -2 2 3 1 -3 1 3 3 -3 3 4 0 4 2 -4 2 4
4 -4 4 5 1 -5 1 5 3 -5 3 5 5 -5 5 6 0 6 2 -6 2 6 4 -6 4 6 6 -6
6
==============================================
---------- ERROR ------------------
ERROR: (multiplicity of atom 9 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 16 ISYM: 2 NSYM 8
ERROR: Check your struct file with x sgroup
---------- ERROR ------------------
0.006u 0.003s 0:00.01 0.0% 0+0k 0+136io 0pf+0w
Also I have worked on the same structure by creating 1x1x1 supercell
which ran quiet well. Kindly help me solve this problem
Thanking you,
Riyajul Islam
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