[Wien] Diamond optimized

[delamora]

If I do the same with Al

That is, I take the Al structure and modify the ABC parameters slightly so that the system is now orthorhombic

it gives the same error, but with Na it does not give an error


________________________________
De: delamora
Enviado: lunes, 6 de noviembre de 2017 02:24 p. m.
Para: wien at zeus.theochem.tuwien.ac.at
Asunto: 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20171106/05564722/attachment.html>