[Wien] problem with DOS
Peter Blaha
pblaha at zeus.theochem.tuwien.ac.at
Wed Mar 24 15:39:58 CET 2004
> Here are the files that you mentioned about:
You really do hard work without any symmetry. For a metal this means that
you should use very many k-points (1000 ?).
However, I modified your struct file, removing all numbering like Fe1, Fe2,...,
Without that you do NOT force all atoms to be inequivalent.
than applied the regular init_lapw.
This changes the multiplicity and still finds a high symmetry spacegroup.
Calculations should be orders of magnitude faster that way, in particular since
symmetry reduces your irreducible k-points.
Use the struct file included.
In essence you have done your calculation with ONE (or very few) true
k-points (they all had probably identical eigenvalues)!
Anyway, there might also be "some" physics, since you said, this happens only
when Cr is at one site, but not at the other. This tells you that there is
very little/ much more interactions with the neigbors, (i.e. with Fe or with
Al).
It is also known that a "real" impurity has quite sharp resonances, so a
spiky Cr-DOS is expected (not the total one!).
In addition, in particular for metals!!! larger supercells might be necessary
(depending on the quantity of interest).
Regards
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------
-------------- next part --------------
FeAlcr
P LATTICE,NONEQUIV.ATOMS: 5 221 Pm-3m
RELA
10.922621 10.922621 10.922621 90.000000 90.000000 90.000000
ATOM 1: X=0.75000000 Y=0.75000000 Z=0.75000000
MULT= 8 ISPLIT= 8
1: X=0.25000000 Y=0.25000000 Z=0.75000000
1: X=0.25000000 Y=0.75000000 Z=0.25000000
1: X=0.75000000 Y=0.25000000 Z=0.25000000
1: X=0.75000000 Y=0.75000000 Z=0.25000000
1: X=0.25000000 Y=0.25000000 Z=0.25000000
1: X=0.75000000 Y=0.25000000 Z=0.75000000
1: X=0.25000000 Y=0.75000000 Z=0.75000000
Fe1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 26.0
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=0.00000000 Z=0.00000000
MULT= 3 ISPLIT= 8
2: X=0.00000000 Y=0.50000000 Z=0.00000000
2: X=0.00000000 Y=0.00000000 Z=0.50000000
Al1 NPT= 781 R0=0.00010000 RMT= 2.2000 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=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Al2 NPT= 781 R0=0.00010000 RMT= 2.2000 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 4: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 3 ISPLIT= 8
4: X=0.50000000 Y=0.50000000 Z=0.00000000
4: X=0.00000000 Y=0.50000000 Z=0.50000000
Al3 NPT= 781 R0=0.00010000 RMT= 2.2000 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 5: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Cr1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 24.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
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1
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0 0 1 0.0000000
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31
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0-1 0 0.0000000
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40
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41
1 0 0 0.0000000
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42
1 0 0 0.0000000
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43
-1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
44
0 0-1 0.0000000
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1 0 0 0.0000000
45
0 0-1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
46
0 0 1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
47
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
48
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