The FAQ page [
http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html ] says
you can also use special labels.
Probably, if you set all equivalent atoms as nonequivalent atoms in
StructGen using the special labels it will keep the 2x2x2 supercell that
you see in XCrySDen. However, more nonequivalent atoms should increase
computation time. So you may want to use less special labels if
possible to reduce the cells as much as possible during initialization
(with the help of x nn, x sgroup, and x symmetry).
On 7/11/2018 7:35 AM, Riyajul Islam wrote:
At first I made a supercell of MnFe2O4 and then I replaced Mn with Ca
and changed Z.
On Wed, 11 Jul 2018, 7:03 pm Laurence Marks, <l-ma...@northwestern.edu
<mailto:l-ma...@northwestern.edu>> wrote:
As the supercell program tells you when you run it, you have to
displace an atom or change it's name to prevent the cell being
reduced back.
On Wed, Jul 11, 2018 at 8:21 AM, Riyajul Islam
<riyaju...@gmail.com <mailto:riyaju...@gmail.com>> wrote:
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
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