I forgot to say that Diamond and Al are 'F', but Na is 'B'
I put 'Generate symmetries' ________________________________ De: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de t...@theochem.tuwien.ac.at <t...@theochem.tuwien.ac.at> Enviado: lunes, 6 de noviembre de 2017 02:40:12 p. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Diamond optimized Maybe you should set 0 NUMBER OF SYMMETRY OPERATIONS in case.struct before executing init_lapw On Monday 2017-11-06 21:24, delamora wrote: >Date: Mon, 6 Nov 2017 21:24:14 >From: delamora <delam...@unam.mx> >Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at> >Subject: [Wien] Diamond optimized > >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 > >
_______________________________________________ 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