When I run x symmetry I get the same error as I mentioned earlier.
On 12 July 2018 at 18:42, Riyajul Islam <riyaju...@gmail.com> wrote: > On 12 July 2018 at 18:40, Riyajul Islam <riyaju...@gmail.com> wrote: >> 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 >>>>>> _______________________________________________ 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