On 12 July 2018 at 18:40, Riyajul Islam <riyaju...@gmail.com> wrote: > On 12 July 2018 at 18:39, Riyajul Islam <riyaju...@gmail.com> wrote: >> On 12 July 2018 at 18:36, Riyajul Islam <riyaju...@gmail.com> wrote: >>> These are the structure files. I'm still having the same problem in >>> symmetry. >>> >>> On 12 July 2018 at 07:01, Gavin Abo <gs...@crimson.ua.edu> wrote: >>>> 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> >>>> 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> >>>>> 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 >>>> >>>> >>>> _______________________________________________ >>>> Wien mailing list >>>> Wien@zeus.theochem.tuwien.ac.at >>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>>> SEARCH the MAILING-LIST at: >>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html >>>>
MFO-Ca-2.struct_sgroup
Description: Binary data
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html