This seems to be a simple error, overlapping spheres, you have RMT=2.5
De: Wien en nombre de Aamir Shafique
Enviado: miércoles, 31 de julio de 2019 08:41 a. m.
Para: wien@zeus.theochem.tuwien.ac.at
Asunto: [Wien] wien2k error during initialization
Dear wien2k users,
Hope you are doing well. I am trying to initialize the uniaxial strained
structure but I got the following error:
NN ENDS
0.130u 0.003s 0:01.09 11.9% 0+0k 0+144io 0pf+0w
-> check in 01.outputnn for overlapping spheres,
coordination and nearest neighbor distances
-> continue with sgroup or edit the 01.struct file (c/e)
c
next is sgroup
> sgroup (16:28:03) 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
Names of point group: 3m13m1C3v
Names of point group: 3m13m1C3v
Names of point group: 3m13m1C3v
Names of point group: -3m1 -3 2/m 1D3d
NOTE: atom positions and space group operations
Number and name of space group: 166 (R -3 m)
warning: !!! Bravais lattice has changed.
-> check in 01.outputsgroup for proper symmetry, compare
with your struct file and later with 01.outputs
sgroup has also produced a new struct file based on your old one.
If you see warnings above, consider to use the newly generated
struct file, which you can view (edit) now.
-> continue with symmetry (old case.struct) or use/edit 01.struct_sgroup ?
(c/e)
c
next is symmery
> symmetry (16:28:06) SPACE GROUP CONTAINS INVERSION
0.000u 0.003s 0:00.00 0.0% 0+0k 0+40io 0pf+0w
-- ERROR --
ERROR: (multiplicity of atom 1 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 2 ISYM: 6 NSYM 4
ERROR: Check your struct file withx sgroup
-- ERROR --
-- ERROR --
ERROR: (multiplicity of atom 2 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 2 ISYM: 6 NSYM 4
ERROR: Check your struct file withx sgroup
-- ERROR --
-- ERROR --
ERROR: (multiplicity of atom 3 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 2 ISYM: 6 NSYM 4
ERROR: Check your struct file withx sgroup
-- ERROR --
-- ERROR --
ERROR: (multiplicity of atom 4 )*(number of pointgroup-operations)
ERROR: is NOT = (number of spacegroup-operations)
ERROR: MULT: 1 ISYM: 12 NSYM 4
ERROR: Check your struct file withx sgroup
-- ERROR --
-> check in 01.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 01.struct_st file (c/e/x)
Can you give some suggestion?
I have the struct file to this email.
With Best Regards,
Aamir Shafique
-
Postdoctoral fellow
Physical Sciences and Engineering
• King Abdullah University of Science and Technology
Thuwal 23955, Saudia Arabia.
• Direct - +966 54 5351602
• Email – aamir.shafi...@kaust.edu.sa<mailto:ukkay...@hec.gov.pk>
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