[Wien] ROTDEF - Error found in AFM calculations
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Apr 23 14:19:05 CEST 2007
I could not really reproduce the problem you mentioned.
Nevertheless I found a related problem when I do not have a supergroup file
(the case.inclmcopy_st file is incomplete!).
There is a small bug in afminput.f, which in some cases could lead to a problem:
...
! Ensure that lsymm has unitary as first -- for simplicity
do j=1,iord1
In the last line it should be iord and NOT iord1 !
Regards
Lei Liu schrieb:
>
> Dear Wien users,
>
> I found ROTDEF - Error may exit during AFM calculations for quite some structures. It bore me so much that I have to report the error again.
> Could anyone please give me some suggestions or try such structures in your system? Your help would be highly appreciated.
>
> The normal error message is something like, after I run runafm_lapw:
> 'ROTDEF' - no symmetry operation found.
> 'ROTDEF' - for jatom, index 514
> 'ROTDEF' - atomposition of jatom 0.5000000 0.5000000 0.5000000
> 'ROTDEF' - atomposition of index 0.0000000 0.0000000 0.5000000
>
> I attact my input files of two test models as below. I use the version WIEN2k_07.2 compiled with intel ifort 9.0 and MKL8.1.
>
>
>
> Many thanks,
> Lei LIU
>
> .struct file
>
> test3-afm
> P LATTICE,NONEQUIV.ATOMS: 11 115 P-4m2
> MODE OF CALC=RELA unit=bohr
> 15.119510 15.119510 22.676714 90.000000 90.000000 90.000000
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 5
> Cu1 NPT= 781 R0=0.00005000 RMT= 2.4900 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= 5
> Cu2 NPT= 781 R0=0.00005000 RMT= 2.4900 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=0.25000000 Y=0.25000000 Z=0.75000000
> MULT= 8 ISPLIT= 5
> 3: X=0.75000000 Y=0.75000000 Z=0.75000000
> 3: X=0.25000000 Y=0.75000000 Z=0.25000000
> 3: X=0.75000000 Y=0.25000000 Z=0.25000000
> 3: X=0.25000000 Y=0.75000000 Z=0.75000000
> 3: X=0.75000000 Y=0.25000000 Z=0.75000000
> 3: X=0.25000000 Y=0.25000000 Z=0.25000000
> 3: X=0.75000000 Y=0.75000000 Z=0.25000000
> Zn1 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 30.0
> 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=0.00000000
> MULT= 2 ISPLIT= 5
> 4: X=0.00000000 Y=0.50000000 Z=0.00000000
> Zn2 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 30.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 5: X=0.00000000 Y=0.50000000 Z=0.50000000
> MULT= 2 ISPLIT= 5
> 5: X=0.50000000 Y=0.00000000 Z=0.50000000
> Zn3 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 30.0
> 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= 5
> Zn4 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 30.0
> 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= 5
> Zn5 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 30.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 8: X=0.75000000 Y=0.00000000 Z=0.12500000
> MULT= 4 ISPLIT= 5
> 8: X=0.25000000 Y=0.00000000 Z=0.12500000
> 8: X=0.00000000 Y=0.25000000 Z=0.87500000
> 8: X=0.00000000 Y=0.75000000 Z=0.87500000
> S 1 NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 16.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 9: X=0.25000000 Y=0.50000000 Z=0.62500000
> MULT= 4 ISPLIT= 5
> 9: X=0.75000000 Y=0.50000000 Z=0.62500000
> 9: X=0.50000000 Y=0.75000000 Z=0.37500000
> 9: X=0.50000000 Y=0.25000000 Z=0.37500000
> S 2 NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 16.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 10: X=0.50000000 Y=0.25000000 Z=0.87500000
> MULT= 4 ISPLIT= 5
> 10: X=0.50000000 Y=0.75000000 Z=0.87500000
> 10: X=0.25000000 Y=0.50000000 Z=0.12500000
> 10: X=0.75000000 Y=0.50000000 Z=0.12500000
> S 3 NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 16.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 11: X=0.00000000 Y=0.75000000 Z=0.37500000
> MULT= 4 ISPLIT= 5
> 11: X=0.00000000 Y=0.25000000 Z=0.37500000
> 11: X=0.75000000 Y=0.00000000 Z=0.62500000
> 11: X=0.25000000 Y=0.00000000 Z=0.62500000
> S 4 NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 16.0
> 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 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 1
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 2
> 0 1 0 0.0000000
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 3
> 0-1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 4
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 5
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 6
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 7
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 8
>
>
> .struct_supergroup
>
> test3
> B LATTICE,NONEQUIV.ATOMS: 6 119 I-4m2
> MODE OF CALC=RELA unit=bohr
> 15.119510 15.119510 22.676714 90.000000 90.000000 90.000000
> ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 5
> Cu1 NPT= 781 R0=0.00005000 RMT= 2.4900 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=0.25000000 Y=0.25000000 Z=0.75000000
> MULT= 4 ISPLIT= 5
> 2: X=0.75000000 Y=0.75000000 Z=0.75000000
> 2: X=0.25000000 Y=0.75000000 Z=0.25000000
> 2: X=0.75000000 Y=0.25000000 Z=0.25000000
> Zn1 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 30.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 3: X=0.50000000 Y=0.00000000 Z=0.00000000
> MULT= 2 ISPLIT= 5
> 3: X=0.00000000 Y=0.50000000 Z=0.00000000
> Zn2 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 30.0
> 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=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 5
> Zn3 NPT= 781 R0=0.00005000 RMT= 2.4900 Z: 30.0
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM 5: X=0.75000000 Y=0.00000000 Z=0.12500000
> MULT= 4 ISPLIT= 5
> 5: X=0.25000000 Y=0.00000000 Z=0.12500000
> 5: X=0.00000000 Y=0.25000000 Z=0.87500000
> 5: X=0.00000000 Y=0.75000000 Z=0.87500000
> S 1 NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 16.0
> 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=0.25000000 Z=0.87500000
> MULT= 4 ISPLIT= 5
> 6: X=0.50000000 Y=0.75000000 Z=0.87500000
> 6: X=0.25000000 Y=0.50000000 Z=0.12500000
> 6: X=0.75000000 Y=0.50000000 Z=0.12500000
> S 2 NPT= 781 R0=0.00010000 RMT= 2.2100 Z: 16.0
> 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 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 1
> -1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 2
> 0 1 0 0.0000000
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 3
> 0-1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 4
> 1 0 0 0.0000000
> 0-1 0 0.0000000
> 0 0 1 0.0000000
> 5
> -1 0 0 0.0000000
> 0 1 0 0.0000000
> 0 0 1 0.0000000
> 6
> 0 1 0 0.0000000
> 1 0 0 0.0000000
> 0 0-1 0.0000000
> 7
> 0-1 0 0.0000000
> -1 0 0 0.0000000
> 0 0-1 0.0000000
> 8
>
> .inclmcopy_st.
>
> 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 3 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
> 4 5 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
> 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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--
P.Blaha
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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/
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