I am doing calculations with Diamond slightly modified; A=3.57, B=3.5701, C=3.5702 (Angstroms) C:3/8, 3/8, 3/8 C:5/8, 5/8, 5/8 If I initialize in a terminal with init It gives me the space group 70 Fddd but later in symmetry it gives me an error;
*************** next is symmery > symmetry (14:12:56) SPACE GROUP CONTAINS INVERSION 0.001u 0.000s 0:00.00 0.0% 0+0k 0+32io 0pf+0w ---------- ERROR ------------------ ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations) ERROR: is NOT = (number of spacegroup-operations) ERROR: MULT: 2 ISYM: 24 NSYM 8 ERROR: Check your struct file with x sgroup ---------- ERROR ------------------ -----> check in Diamante-ABC.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 Diamante-ABC.struct_st file (c/e/x) ******************** If I do it in the WIEN2k 'initialize calc.' using the 'fast mode' it gives me the same error. If I use the 'individual mode' it does not give an error I think that this is an error of the program, since the SG has been changed from 227 to 70, so it should have the reduced symmetry incorporated I am using WIEN2k 17.1 Pablo
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