This seems to be a simple error, overlapping spheres, you have RMT=2.5 ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Aamir Shafique <aamrshafi...@gmail.com> Enviado: miércoles, 31 de julio de 2019 08:41 a. m. Para: wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at> Asunto: [Wien] wien2k error during initialization
Dear wien2k users, Hope you are doing well. I am trying to initialize the uniaxial strained structure but I got the following error: NN ENDS 0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w -----> check in 01.outputnn for overlapping spheres, coordination and nearest neighbor distances -----> continue with sgroup or edit the 01.struct file (c/e) c next is sgroup > sgroup (16:28:03) 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w Names of point group: 3m1 3m1 C3v Names of point group: 3m1 3m1 C3v Names of point group: 3m1 3m1 C3v Names of point group: -3m1 -3 2/m 1 D3d NOTE: atom positions and space group operations Number and name of space group: 166 (R -3 m) warning: !!! Bravais lattice has changed. -----> check in 01.outputsgroup for proper symmetry, compare with your struct file and later with 01.outputs sgroup has also produced a new struct file based on your old one. If you see warnings above, consider to use the newly generated struct file, which you can view (edit) now. -----> continue with symmetry (old case.struct) or use/edit 01.struct_sgroup ? (c/e) c next is symmery > symmetry (16:28:06) SPACE GROUP CONTAINS INVERSION 0.000u 0.003s 0:00.00 0.0% 0+0k 0+40io 0pf+0w ---------- ERROR ------------------ ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 6 NSYM 4 ERROR: Check your struct file with x sgroup ---------- ERROR ------------------ ---------- ERROR ------------------ ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 6 NSYM 4 ERROR: Check your struct file with x sgroup ---------- ERROR ------------------ ---------- ERROR ------------------ ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 6 NSYM 4 ERROR: Check your struct file with x sgroup ---------- ERROR ------------------ ---------- ERROR ------------------ ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 1 ISYM: 12 NSYM 4 ERROR: Check your struct file with x sgroup ---------- ERROR ------------------ -----> check in 01.outputs the symmetry operations, the point symmetries and compare with results from sgroup if you find errors (often from rounding errors of positions), apply x patchsymm -----> continue with lstart or edit the 01.struct_st file (c/e/x) Can you give some suggestion? I have the struct file to this email. With Best Regards, Aamir Shafique ----------------------------------------------------------------- Postdoctoral fellow Physical Sciences and Engineering • King Abdullah University of Science and Technology Thuwal 23955, Saudia Arabia. • Direct - +966 54 5351602 • Email – aamir.shafi...@kaust.edu.sa<mailto:ukkay...@hec.gov.pk>
_______________________________________________ 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