[Wien] Diamond optimized

[tran at theochem.tuwien.ac.at]

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 <delamora at unam.mx>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: "wien at zeus.theochem.tuwien.ac.at" <wien at 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
>
>