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
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