Yes, with distortions the symmetry gets lower and you may get different
multiplicity.
I can see at least ONE rule that you violated:
Used identical RMTs within such calculations. You cannot change RMTs
from one to the next structure, since your energies become non-comparable.
Your Al-RMT should be much smaller (eg. 2.2) than the U RMT. Still, you
may need a larger RKMAX of eg. 8 because of the U atom.
On 12/9/19 5:53 PM, prasad jayasena wrote:
Dear wien2k community
I wanted to get the elastic constants of a cubic structure using elastic module
in wien2k. I completed the calculation I am getting unacceptable values as below
in GPa:
c11= -36037.828466 c12= 18133.340459 c44= 54.083125
I used the optimized correct structure file initially. However in the rhomb and tetra structures in the
init_elast steps I had a warning " WARNING: Mult not equal. PLEASE CHECK outputnn-file". Since this
warning I accepted the "NEW rhomb.struct_nn file" and "NEW tetra.struct_nn file". In
those files the atomic positions are different from the initial correct structure file.
The following is the atomic positions of case.struct
14.730415 14.730415 14.730415 90.000000 90.000000 90.000000
ATOM 1: X=0.37500000 Y=0.87500000 Z=0.37500000
MULT= 2 ISPLIT= 2
1: X=0.62500000 Y=0.12500000 Z=0.62500000
U NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 92.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 4 ISPLIT= 4
-2: X=0.50000000 Y=0.75000000 Z=0.75000000
-2: X=0.75000000 Y=0.75000000 Z=0.50000000
-2: X=0.75000000 Y=0.50000000 Z=0.75000000
Al NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 13.000
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
48 NUMBER OF SYMMETRY OPERATIONS
rhomb.struct
RELA
10.415976 10.415976 25.641396 90.000000 90.000000 90.000000
ATOM -1: X=0.87500000 Y=0.87500000 Z=0.87500000
MULT= 2 ISPLIT= 4
-1: X=0.12500000 Y=0.12500000 Z=0.12500000
U 1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 92.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 4
Al2 NPT= 781 R0=0.00010000 RMT= 2.3900 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 3 ISPLIT= 8
-3: X=0.50000000 Y=0.50000000 Z=0.00000000
-3: X=0.50000000 Y=0.00000000 Z=0.50000000
Al3 NPT= 781 R0=0.00010000 RMT= 2.3900 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254
0.0000000-0.8660254 0.5000000
1.0000000 0.0000000 0.0000000
12 NUMBER OF SYMMETRY OPERATIONS
tetra.struct
10.398674 10.398674 14.779476 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.25000000 Z=0.87500000
MULT= 2 ISPLIT=-2
-1: X=0.00000000 Y=0.75000000 Z=0.12500000
U 1 NPT= 781 R0=0.00000500 RMT= 2.50000 Z: 92.0
LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000
0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-2: X=0.00000000 Y=0.50000000 Z=0.50000000
-2: X=0.75000000 Y=0.25000000 Z=0.25000000
-2: X=0.75000000 Y=0.75000000 Z=0.75000000
Al1 NPT= 781 R0=0.00010000 RMT= 2.38 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
Can someone please tell me whether I should not accept these rhomb/tetra.struct
file in the calculation? Is this the reason for wrong elastic constants?
However I couldn't find a way to continue without accepting the new structure
for the. Otherwise errors continue in the init step and could not fin a way
finish init . I tries both new and old schemes in the setrmt and I am working
with wien2k 18.2 version
I appreciate your support.
Prasad
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P.Blaha
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Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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