[Wien] errors still exit Re: ROTDEF - Error found in AFM calculations
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Apr 24 07:36:05 CEST 2007
runafm does not change any struct file. Only some init_lapw parts create
new struct files (nn, sgroup, symmetry).
However, both struct files you sent do NOT pass the initialization of
WIEN2k.
The first one has positive "atom numbers", i.e. would be valid only for
cubic symmetry. symmetry complains about that and writes a new struct
file, which you should take.
The second struct file does not even pass "x nn", since it complains
about different environments. This second structure is also completely
different from the first one (different position, distances,..) and I
don't know who (except you) should have produced this file.
I don't know which is your intended structure, but compare all distances
(outputnn) with the original crystallographic struct file. They must be
identical.
Anyway: keypoints are: You must always run init_lapw (or all !! steps in
w2web) for your structures, check for errors or warning messages and
accept at least any changes from nn and symmetry.
> The key point seems that for some structures, somehow, the .struct files are not correct anymore after runafm_lapw.
> That is really confusing.
>
> Could anyone please try a example .struct_init file as I attached below in your system to see if you would have the same errors?
> .struct_init file :
> test5-afm
> P LATTICE,NONEQUIV.ATOMS: 11115_P-4m2
> MODE OF CALC=RELA unit=bohr
> 15.119535 15.119535 22.000000 90.000000 90.000000 90.000000
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Cu1 NPT= 781 R0=0.00005000 RMT= 2.4600 Z: 29.0
> 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= 8
> Cu2 NPT= 781 R0=0.00005000 RMT= 2.4600 Z: 29.0
> 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=0.00000000
> MULT= 2 ISPLIT= 8
> ATOM 3:X= 0.50000000 Y=0.00000000 Z=0.00000000
> Ge1 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.0
> 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= 2 ISPLIT= 8
> ATOM 4:X= 0.00000000 Y=0.50000000 Z=0.50000000
> Ge2 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 5: X=0.25000000 Y=0.25000000 Z=0.75000000
> MULT= 8 ISPLIT= 8
> ATOM 5:X= 0.25000000 Y=0.75000000 Z=0.25000000
> ATOM 5:X= 0.75000000 Y=0.25000000 Z=0.75000000
> ATOM 5:X= 0.75000000 Y=0.75000000 Z=0.75000000
> ATOM 5:X= 0.25000000 Y=0.25000000 Z=0.25000000
> ATOM 5:X= 0.75000000 Y=0.25000000 Z=0.25000000
> ATOM 5:X= 0.25000000 Y=0.75000000 Z=0.75000000
> ATOM 5:X= 0.75000000 Y=0.75000000 Z=0.25000000
> Ge3 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 6: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 8
> Ge4 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 7: X=0.50000000 Y=0.50000000 Z=0.00000000
> MULT= 1 ISPLIT= 8
> Ge5 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 8: X=0.00000000 Y=0.25000000 Z=0.12500000
> MULT= 4 ISPLIT= 8
> ATOM 8:X= 0.25000000 Y=0.00000000 Z=0.87500000
> ATOM 8:X= 0.00000000 Y=0.75000000 Z=0.12500000
> ATOM 8:X= 0.75000000 Y=0.00000000 Z=0.87500000
> Ge6 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 9: X=0.50000000 Y=0.75000000 Z=0.62500000
> MULT= 4 ISPLIT= 8
> ATOM 9:X= 0.75000000 Y=0.50000000 Z=0.37500000
> ATOM 9:X= 0.50000000 Y=0.25000000 Z=0.62500000
> ATOM 9:X= 0.25000000 Y=0.50000000 Z=0.37500000
> Ge7 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 10: X=0.25000000 Y=0.00000000 Z=0.37500000
> MULT= 4 ISPLIT= 8
> ATOM 10:X= 0.00000000 Y=0.75000000 Z=0.62500000
> ATOM 10:X= 0.75000000 Y=0.00000000 Z=0.37500000
> ATOM 10:X= 0.00000000 Y=0.25000000 Z=0.62500000
> Ge8 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 11: X=0.75000000 Y=0.50000000 Z=0.87500000
> MULT= 4 ISPLIT= 8
> ATOM 11:X= 0.50000000 Y=0.25000000 Z=0.12500000
> ATOM 11:X= 0.25000000 Y=0.50000000 Z=0.87500000
> ATOM 11:X= 0.50000000 Y=0.75000000 Z=0.12500000
> Ge9 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 8 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
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 3
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 4
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 5
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 6
> 0 1 0 0.00000000
> 1 0 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
>
> .struct file (wrongly produced):
> test5-afm
> P 11 115
> RELA
> 15.119535 15.119535 22.000000 90.000000 90.000000 90.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> Cu1 NPT= 781 R0=0.00005000 RMT= 2.4600 Z: 29.00000
> 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=0.50000000
> MULT= 1 ISPLIT=-2
> Cu2 NPT= 781 R0=0.00005000 RMT= 2.4600 Z: 29.00000
> 0.7071068-0.7071068 0.0000000
> 0.7071068 0.7071068 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000
> MULT= 2 ISPLIT= 8
> -3: X=0.50000000 Y=0.00000000 Z=0.00000000
> Ge1 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -4: X=0.25000000 Y=0.75000000 Z=0.50000000
> MULT= 2 ISPLIT= 8
> -4: X=0.75000000 Y=0.25000000 Z=0.50000000
> Ge2 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -5: X=0.25000000 Y=0.25000000 Z=0.75000000
> MULT= 8 ISPLIT= 8
> -5: X=0.75000000 Y=0.75000000 Z=0.75000000
> -5: X=0.25000000 Y=0.75000000 Z=0.25000000
> -5: X=0.75000000 Y=0.25000000 Z=0.25000000
> -5: X=0.25000000 Y=0.75000000 Z=0.75000000
> -5: X=0.75000000 Y=0.25000000 Z=0.75000000
> -5: X=0.25000000 Y=0.25000000 Z=0.25000000
> -5: X=0.75000000 Y=0.75000000 Z=0.25000000
> Ge3 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT=-2
> Ge4 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
> 0.7071068-0.7071068 0.0000000
> 0.7071068 0.7071068 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.75000000 Y=0.75000000 Z=0.00000000
> MULT= 1 ISPLIT=-2
> Ge5 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
> 0.7071068-0.7071068 0.0000000
> 0.7071068 0.7071068 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -8: X=0.00000000 Y=0.25000000 Z=0.12500000
> MULT= 4 ISPLIT= 8
> -8: X=0.00000000 Y=0.75000000 Z=0.12500000
> -8: X=0.25000000 Y=0.00000000 Z=0.87500000
> -8: X=0.75000000 Y=0.00000000 Z=0.87500000
> Ge6 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -9: X=0.25000000 Y=0.00000000 Z=0.62500000
> MULT= 4 ISPLIT= 8
> -9: X=0.25000000 Y=0.50000000 Z=0.62500000
> -9: X=0.50000000 Y=0.75000000 Z=0.37500000
> -9: X=0.00000000 Y=0.75000000 Z=0.37500000
> Ge7 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> ATOM -10: X=0.25000000 Y=0.00000000 Z=0.37500000
> MULT= 4 ISPLIT= 8
> -10: X=0.75000000 Y=0.00000000 Z=0.37500000
> -10: X=0.00000000 Y=0.75000000 Z=0.62500000
> -10: X=0.00000000 Y=0.25000000 Z=0.62500000
> Ge8 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -11: X=0.75000000 Y=0.00000000 Z=0.87500000
> MULT= 4 ISPLIT= 8
> -11: X=0.25000000 Y=0.00000000 Z=0.87500000
> -11: X=0.50000000 Y=0.75000000 Z=0.12500000
> -11: X=0.50000000 Y=0.25000000 Z=0.12500000
> Ge9 NPT= 781 R0=0.00005000 RMT= 2.1800 Z: 32.00000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> 8 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
> 0 1 0 0.00000000
> -1 0 0 0.00000000
> 0 0-1 0.00000000
> 3
> 0-1 0 0.00000000
> 1 0 0 0.00000000
> 0 0-1 0.00000000
> 4
> 1 0 0 0.00000000
> 0-1 0 0.00000000
> 0 0 1 0.00000000
> 5
> -1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 6
> 0 1 0 0.00000000
> 1 0 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
>
> .inclmcopy_st file :
> 6 NUMBER of ATOMS to CHANGE
> 1 2 INTERCHANGE these ATOMS
> 1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
> 0.00000000000 1.00000000000 0.00000000000 0 1 0 0.00000000
> 0.00000000000 0.00000000000 1.00000000000 0 0 1 0.00000000
> 0 NUMBER of LM to CHANGE SIGN
> 3 4 INTERCHANGE these ATOMS
> 1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
> 0.00000000000 1.00000000000 0.00000000000 0 1 0 0.00000000
> 0.00000000000 0.00000000000 1.00000000000 0 0 1 0.00000000
> 0 NUMBER of LM to CHANGE SIGN
> 5 5 INTERCHANGE these ATOMS
> 0.00000000000 -1.00000000000 0.00000000000 0 -1 0 0.00000000 SYMMETRY OPERATION
> -1.00000000000 0.00000000000 0.00000000000 -1 0 0 0.00000000
> 0.00000000000 0.00000000000 -1.00000000000 0 0 -1 0.00000000
> 36 NUMBER of LM to CHANGE SIGN
> 1 0 1 0 -1.00
> 1 1 -1 1 -1.00
> -1 1 1 1 -1.00
> 2 1 -2 1 1.00
> -2 1 2 1 1.00
> 2 2 2 2 -1.00
> 3 0 3 0 -1.00
> 3 1 -3 1 -1.00
> -3 1 3 1 -1.00
> -3 2 -3 2 -1.00
> 3 3 -3 3 1.00
> -3 3 3 3 1.00
> 4 1 -4 1 1.00
> -4 1 4 1 1.00
> 4 2 4 2 -1.00
> 4 3 -4 3 -1.00
> -4 3 4 3 -1.00
> -4 4 -4 4 -1.00
> 5 0 5 0 -1.00
> 5 1 -5 1 -1.00
> -5 1 5 1 -1.00
> -5 2 -5 2 -1.00
> 5 3 -5 3 1.00
> -5 3 5 3 1.00
> 5 4 5 4 -1.00
> 5 5 -5 5 -1.00
> -5 5 5 5 -1.00
> 6 1 -6 1 1.00
> -6 1 6 1 1.00
> 6 2 6 2 -1.00
> 6 3 -6 3 -1.00
> -6 3 6 3 -1.00
> -6 4 -6 4 -1.00
> 6 5 -6 5 1.00
> -6 5 6 5 1.00
> 6 6 6 6 -1.00
> 6 7 INTERCHANGE these ATOMS
> 1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
> 0.00000000000 1.00000000000 0.00000000000 0 1 0 0.00000000
> 0.00000000000 0.00000000000 1.00000000000 0 0 1 0.00000000
> 0 NUMBER of LM to CHANGE SIGN
> 8 9 INTERCHANGE these ATOMS
> 1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
> 0.00000000000 1.00000000000 0.00000000000 0 1 0 0.00000000
> 0.00000000000 0.00000000000 1.00000000000 0 0 1 0.00000000
> 0 NUMBER of LM to CHANGE SIGN
> 10 11 INTERCHANGE these ATOMS
> 1.00000000000 0.00000000000 0.00000000000 1 0 0 0.00000000 SYMMETRY OPERATION
> 0.00000000000 1.00000000000 0.00000000000 0 1 0 0.00000000
> 0.00000000000 0.00000000000 1.00000000000 0 0 1 0.00000000
> 0 NUMBER of LM to CHANGE SIGN
> 1 0 0 0.50000
> 0 1 0 0.50000
> 0 0 1 0.50000
> The symmetry operation above is one of the operations of the NM-supergroup
> missing in the AFM-subgroup (transfers spin-up into spin-dn atom)
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