[Wien] (no subject)

[delamora]

You should look at the case.struct, there should be two atoms at the same place, for example;

Fe has two atoms in the conventional cell, 000 .5.5.5, but if you put these two atoms and also put the cell as body center then the atom at 000 will be repeated at .5.5.5 and viceversa

________________________________
De: wien-bounces at zeus.theochem.tuwien.ac.at <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de sikandar azam <sikandar_hu at yahoo.com>
Enviado: jueves, 31 de julio de 2014 04:20 a.m.
Para: Wien at zeus.theochem.tuwien.ac.at
Asunto: [Wien] (no subject)

Dear All
PLease help regarding this problem
>   sgroup      (11:02:38) Error: duplicated atoms found! Atoms #1 and #3 coincide.
Error: duplicated atoms found! Atoms #1 and #3 coincide.
diff: Sr.outputsgroup: No such file or directory
diff: Sr.outputsgroup1: No such file or directory
Error: duplicated atoms found! Atoms #1 and #3 coincide.
0.000u 0.004s 0:00.00 0.0%      0+0k 0+0io 0pf+0w
error: command   /software/wien2k-13.1/wien2k/sgroup -wi Sr.struct -wo Sr.struct_sgroup  -set-TOL=0.00001   failed

with best regards
sikander

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