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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