Dear Wien2k users,
I came across a problem with equilibrium atomic volume of
the BiNi compound. The experimental lattice is hexagonal
with a = 4.079 Angstroem, c = 5.359 Angstroem
(P. Villars, Pearson's Handbook: Crystallographic Data for Intermetallic
Phases)
However, the equilibrium volume turns out to be more
than 16 % higher than the experimental one.
I wonder since the equilibrium volume of
pure Bi and Bi3Ni comes out with much better agreement with
experiment (about 4 to 5 % deviation).
I used GGA (no spin orbit coupling),
Rmt*Kmax = 8.8, lmax = 10, Gmax = 16, 5000 k-points in the
whole Brillouin zone. I enclosethe structure file in attachment.
I tried LDA that gives better agreement with experiment
(about 10 % deviation) but I think this is still too much. I have tried
to use gaussian smearing instead of the tetrahedron method,
increase Rmt*Kmax to 11, increase k-points to 20 000 in the whole
Brillouin zone but nothing helped.
In the mailing list I found someone had similar problem with a more
complicated structure containing bismuth, but that was not solved:
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10479.html
Do you have any idea?
Thank you in advance
With best regards
Tomas Kana
Institute of Physics of Materials,
Academy of Sciences of the Czech Republic
Brno, Czech Republic
BiNi hP4
H LATTICE,NONEQUIV.ATOMS: 2 194_P63/mmc
MODE OF CALC=RELA unit=bohr
7.708193 7.708193 10.127043 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-1: X=0.00000000 Y=0.00000000 Z=0.50000000
Bi1 NPT= 781 R0=0.00000500 RMT= 2.5000 Z: 83.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.25000000
MULT= 2 ISPLIT= 8
-2: X=0.66666667 Y=0.33333333 Z=0.75000000
Ni1 NPT= 781 R0=0.00005000 RMT= 2.2000 Z: 28.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
1
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
3
-1 1 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
4
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
5
0 1 0 0.00000000
-1 1 0 0.00000000
0 0-1 0.00000000
6
0-1 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
7
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
8
1-1 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
9
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
10
1-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
11
1 0 0 0.00000000
1-1 0 0.00000000
0 0 1 0.00000000
12
0 1 0 0.00000000
-1 1 0 0.00000000
0 0 1 0.50000000
13
0-1 0 0.00000000
1-1 0 0.00000000
0 0-1 0.50000000
14
-1 1 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
15
-1 0 0 0.00000000
-1 1 0 0.00000000
0 0 1 0.50000000
16
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
17
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
18
1-1 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
19
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.50000000
20
-1 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.50000000
21
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
22
1-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
23
1 0 0 0.00000000
1-1 0 0.00000000
0 0-1 0.50000000
24
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