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<p><font face="Times New Roman">The FAQ page [
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/supercells.html</a> ]
says you can also use special labels.</font></p>
<p><font face="Times New Roman">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). <br>
</font></p>
<div class="moz-cite-prefix">On 7/11/2018 7:35 AM, Riyajul Islam
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAE+C44d2KMT_nqCozuQUoz2J5U+bs51ThFnVCj2TN3ZQ-ZHQ5g@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=utf-8">
<div dir="auto"><span style="font-family:sans-serif">At first I
made a supercell of MnFe2O4 and then I replaced Mn with Ca and
changed Z.</span></div>
<br>
<div class="gmail_quote">
<div dir="ltr">On Wed, 11 Jul 2018, 7:03 pm Laurence Marks, <<a
href="mailto:L-marks@northwestern.edu"
moz-do-not-send="true">L-marks@northwestern.edu</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">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.</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Wed, Jul 11, 2018 at 8:21 AM,
Riyajul Islam <span dir="ltr"><<a
href="mailto:riyajul80@gmail.com" target="_blank"
rel="noreferrer" moz-do-not-send="true">riyajul80@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Dear
Wien2k users,<br>
I want create a 2x2x2 supercell of an orthorombic
structure.<br>
Aftercreating the supercell I copied case_super.struct
to case.struct<br>
the ran x nn wich gave me another structure and copied
it to the<br>
case.struct file. But when I ran x sgroup it gave me a
spacegroup<br>
51_Pmma. If I accept the structure created by x sgroup
the supercell<br>
reduces to 1x1x1, but if I don't accept it then I get an
error in x<br>
symmetry<br>
<br>
GLSYM: THE CRYSTAL SYSTEM IS CUBIC<br>
PGLSYM: ORDER OF LATTICE POINT GROUP (NO BASE) =
48<br>
PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) =
8<br>
PGBSYM: NON-SYMMORPHIC SPACE GROUP OR NON-STANDARD
ORIGIN OF COORDINATES<br>
PGBSYM: SPACE GROUP CONTAINS INVERSION<br>
SPACE GROUP CONTAINS INVERSION<br>
BUT ATOMS SHOULD BE SHIFTED BY -0.25000000
-0.25000000 -0.25000000<br>
BUT ATOMS SHOULD BE SHIFTED BY -0.25000000
-0.25000000 -0.25000000<br>
number of atoms: 448<br>
<br>
ATOM: -1<br>
Ca1 operation # 1 1<br>
Ca1 operation # 5 2 || z<br>
Ca1 operation # 12 m n 110<br>
Ca1 operation # 13 m n -110<br>
pointgroup is mm2 (neg. iatnr!!)<br>
axes should be: 2 || z, m n y<br>
z-rotation vector: 0.0000 0.0000 1.0000<br>
y-rotation vector: 1.0000 1.0000 0.0000 2<br>
WARNING: LOCAL ROTATION MATRIX CHANGED<br>
LOCAL ROT MATRIX: NEW
OLD<br>
0.7071068 0.7071068 0.0000000 1.0000000
0.0000000 0.0000000<br>
-0.7071068 0.7071068 0.0000000 0.0000000
1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 1.0000000<br>
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<br>
2 6 4 6 6<br>
==============================================<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 1 )*(number of
pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 8 ISYM: 4 NSYM
8<br>
ERROR: Check your struct file with x sgroup<br>
---------- ERROR ------------------<br>
<br>
ATOM: -2<br>
Mn2 operation # 1 1<br>
Mn2 operation # 5 2 || z<br>
Mn2 operation # 12 m n 110<br>
Mn2 operation # 13 m n -110<br>
pointgroup is mm2 (neg. iatnr!!)<br>
axes should be: 2 || z, m n y<br>
z-rotation vector: 0.0000 0.0000 1.0000<br>
y-rotation vector: 1.0000 1.0000 0.0000 2<br>
WARNING: LOCAL ROTATION MATRIX CHANGED<br>
LOCAL ROT MATRIX: NEW
OLD<br>
0.7071068 0.7071068 0.0000000 1.0000000
0.0000000 0.0000000<br>
-0.7071068 0.7071068 0.0000000 0.0000000
1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000 0.0000000
0.0000000 1.0000000<br>
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<br>
2 6 4 6 6<br>
==============================================<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 2 )*(number of
pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 8 ISYM: 4 NSYM
8<br>
ERROR: Check your struct file with x sgroup<br>
---------- ERROR ------------------<br>
<br>
ATOM: -3<br>
Fe3 operation # 1 1<br>
Fe3 operation # 2 -1<br>
Fe3 operation # 13 m n -110<br>
Fe3 operation # 19 2 || -110<br>
pointgroup is 2/m (neg. iatnr!!)<br>
axes should be: 2 || z, m n z<br>
z-rotation vector: -1.0000 1.0000 0.0000<br>
y-rotation vector: 0.7071 -0.7071 0.0000 0<br>
WARNING: LOCAL ROTATION MATRIX CHANGED<br>
LOCAL ROT MATRIX: NEW
OLD<br>
0.0000000-0.7071068-0.7071068 1.0000000
0.0000000 0.0000000<br>
0.0000000-0.7071068 0.7071068 0.0000000
1.0000000 0.0000000<br>
-1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000<br>
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<br>
4 6 6 -6 6<br>
==============================================<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 3 )*(number of
pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 8 ISYM: 4 NSYM
8<br>
ERROR: Check your struct file with x sgroup<br>
---------- ERROR ------------------<br>
<br>
ATOM: -4<br>
Fe4 operation # 1 1<br>
Fe4 operation # 12 m n 110<br>
pointgroup is m (neg. iatnr!!)<br>
axes should be: m n z<br>
z-rotation vector: 1.0000 1.0000 0.0000<br>
y-rotation vector: 0.0000 0.0000 -1.0000 0<br>
WARNING: LOCAL ROTATION MATRIX CHANGED<br>
LOCAL ROT MATRIX: NEW
OLD<br>
0.0000000 0.7071068 0.7071068 1.0000000
0.0000000 0.0000000<br>
0.0000000-0.7071068 0.7071068 0.0000000
1.0000000 0.0000000<br>
1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000<br>
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<br>
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<br>
6<br>
==============================================<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 4 )*(number of
pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 16 ISYM: 2 NSYM
8<br>
ERROR: Check your struct file with x sgroup<br>
---------- ERROR ------------------<br>
<br>
ATOM: -5<br>
Fe5 operation # 1 1<br>
Fe5 operation # 2 -1<br>
Fe5 operation # 13 m n -110<br>
Fe5 operation # 19 2 || -110<br>
pointgroup is 2/m (neg. iatnr!!)<br>
axes should be: 2 || z, m n z<br>
z-rotation vector: -1.0000 1.0000 0.0000<br>
y-rotation vector: 0.0000 0.0000 1.0000 0<br>
WARNING: LOCAL ROTATION MATRIX CHANGED<br>
LOCAL ROT MATRIX: NEW
OLD<br>
0.0000000-0.7071068-0.7071068 1.0000000
0.0000000 0.0000000<br>
0.0000000-0.7071068 0.7071068 0.0000000
1.0000000 0.0000000<br>
-1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000<br>
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<br>
4 6 6 -6 6<br>
==============================================<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 5 )*(number of
pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 8 ISYM: 4 NSYM
8<br>
ERROR: Check your struct file with x sgroup<br>
---------- ERROR ------------------<br>
<br>
ATOM: -6<br>
O 6 operation # 1 1<br>
O 6 operation # 13 m n -110<br>
pointgroup is m (neg. iatnr!!)<br>
axes should be: m n z<br>
z-rotation vector: -1.0000 1.0000 0.0000<br>
y-rotation vector: 0.0000 0.0000 -1.0000 0<br>
WARNING: LOCAL ROTATION MATRIX CHANGED<br>
LOCAL ROT MATRIX: NEW
OLD<br>
0.0000000-0.7071068-0.7071068 1.0000000
0.0000000 0.0000000<br>
0.0000000-0.7071068 0.7071068 0.0000000
1.0000000 0.0000000<br>
-1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000<br>
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<br>
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<br>
6<br>
==============================================<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 6 )*(number of
pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 16 ISYM: 2 NSYM
8<br>
ERROR: Check your struct file with x sgroup<br>
---------- ERROR ------------------<br>
<br>
ATOM: -7<br>
O 7 operation # 1 1<br>
O 7 operation # 12 m n 110<br>
pointgroup is m (neg. iatnr!!)<br>
axes should be: m n z<br>
z-rotation vector: 1.0000 1.0000 0.0000<br>
y-rotation vector: 0.0000 0.0000 -1.0000 0<br>
WARNING: LOCAL ROTATION MATRIX CHANGED<br>
LOCAL ROT MATRIX: NEW
OLD<br>
0.0000000 0.7071068 0.7071068 1.0000000
0.0000000 0.0000000<br>
0.0000000-0.7071068 0.7071068 0.0000000
1.0000000 0.0000000<br>
1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000<br>
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<br>
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<br>
6<br>
==============================================<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 7 )*(number of
pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 16 ISYM: 2 NSYM
8<br>
ERROR: Check your struct file with x sgroup<br>
---------- ERROR ------------------<br>
<br>
ATOM: -8<br>
O 8 operation # 1 1<br>
O 8 operation # 12 m n 110<br>
pointgroup is m (neg. iatnr!!)<br>
axes should be: m n z<br>
z-rotation vector: 1.0000 1.0000 0.0000<br>
y-rotation vector: 0.0000 0.0000 1.0000 0<br>
WARNING: LOCAL ROTATION MATRIX CHANGED<br>
LOCAL ROT MATRIX: NEW
OLD<br>
0.0000000 0.7071068 0.7071068 1.0000000
0.0000000 0.0000000<br>
0.0000000-0.7071068 0.7071068 0.0000000
1.0000000 0.0000000<br>
1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000<br>
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<br>
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<br>
6<br>
==============================================<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 8 )*(number of
pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 16 ISYM: 2 NSYM
8<br>
ERROR: Check your struct file with x sgroup<br>
---------- ERROR ------------------<br>
<br>
ATOM: -9<br>
O 9 operation # 1 1<br>
O 9 operation # 13 m n -110<br>
pointgroup is m (neg. iatnr!!)<br>
axes should be: m n z<br>
z-rotation vector: -1.0000 1.0000 0.0000<br>
y-rotation vector: 0.0000 0.0000 1.0000 0<br>
WARNING: LOCAL ROTATION MATRIX CHANGED<br>
LOCAL ROT MATRIX: NEW
OLD<br>
0.0000000-0.7071068-0.7071068 1.0000000
0.0000000 0.0000000<br>
0.0000000-0.7071068 0.7071068 0.0000000
1.0000000 0.0000000<br>
-1.0000000 0.0000000 0.0000000 0.0000000
0.0000000 1.0000000<br>
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<br>
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<br>
6<br>
==============================================<br>
---------- ERROR ------------------<br>
ERROR: (multiplicity of atom 9 )*(number of
pointgroup-operations)<br>
ERROR: is NOT = (number of spacegroup-operations)<br>
ERROR: MULT: 16 ISYM: 2 NSYM
8<br>
ERROR: Check your struct file with x sgroup<br>
---------- ERROR ------------------<br>
0.006u 0.003s 0:00.01 0.0% 0+0k 0+136io 0pf+0w<br>
<br>
Also I have worked on the same structure by creating
1x1x1 supercell<br>
which ran quiet well. Kindly help me solve this problem<br>
</blockquote>
</div>
</div>
</blockquote>
</div>
</blockquote>
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