[Wien] Diamond optimized

delamora delamora at unam.mx
Mon Nov 6 21:24:14 CET 2017


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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