<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">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">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>
<br>
Thanking you,<br>
Riyajul Islam<br>
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</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="m_-2169171463147691655gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank" rel="noreferrer">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank" rel="noreferrer">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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</blockquote></div>