Re: [Wien] large deviation of atomic volume in BiNi compound

Dear Martin and Gerhard,

Thank you for your suggestions. Gerhard, thank you for mentioning this

experimental work. Will you please send me the pdf

of the article? I do not have access to it.

Regarding Martin's questions:

I tried to include magnetism

of the constituents by performing spin polarized calculations, too,

but the equilbrium volume was the same. The forces within the hexagonal unit
cell

were not given in case.scf (I think there was too much symmetry operations).

However, I recently tried to express the hexagonal unit cell in a
orthorhombic base

and cancel the symmetry operations by using inequivalent atoms

(I send the structure file in attachment). The volume was still wrong but

I know the values of the forces. For the experimental

atomic volume they were at most 0.84 mRy/a.u.

With best regards

Tomas Kana

"Since you ask for ideas and without really looking at the problem:
Assuming that the experimental numbers are correct, is this a room
temperature structure? The calculations are, of course, ground state
zero Kelvin, so things might go south if there is a phase transition
somewhere. Considering the elements you deal with maybe magnetic? What
are the forces in your calculations?

Good luck,

Martin

"
BiNi ortho
P   LATTICE,NONEQUIV.ATOMS:  6 10 P2/m
MODE OF CALC=RELA unit=bohr
13.350982 10.127043  7.708193 90.000000 90.000000 90.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1          ISPLIT= 8
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=0.83333333 Y=0.25000000 Z=0.50000000
MULT= 2          ISPLIT= 8
-2: X=0.16666667 Y=0.75000000 Z=0.50000000
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
ATOM  -3: X=0.66666667 Y=0.75000000 Z=0.00000000
MULT= 2          ISPLIT= 8
-3: X=0.33333333 Y=0.25000000 Z=0.00000000
Ni2        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
ATOM  -4: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1          ISPLIT= 8
Bi2        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  -5: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1          ISPLIT= 8
Bi3        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  -6: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1          ISPLIT= 8
Bi4        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
4      NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 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 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
4
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