[Wien] ROTDEF - Error during AFM calculations, Re: Some problems with afminput
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Apr 17 07:21:37 CEST 2007
Your struct file contains wrong positions.
Both atom 1 and 14 have (0,0,0.5) positions. Most likely that of atom 1
is wrong.
Lei Liu schrieb:
>> The procedure with the supergroup works of course only, when the
>> unitcell
>> stays the same. This in not the case here, as you double the cell
>> in c
>> direction, changing the cubic to a tetragonal cell.
>>
>> Simply remove case.struct_supergroup and supply the symmetry
>> operation "by
>> hand".
>>
>> In your case it ought to be simply:
>>
>> 1 0 0 0.
>> 0 1 0 0.
>> 0 0 1 0.5
>>
>
> Dear Prof. Blaha and Wien users,
>
> I find ROTDEF - Error may exit in the doubled unit cell cases during AFM calculations.
> Here I use symmetry operations "by hand".
>> 1 0 0 0.
>> 0 1 0 0.
>> 0 0 1 0.5
>
> The error messages are as below.
>
> runafm_lapw -ec 0.0001 -NI
> struct_afm_check END
> ROTDEF - Error
> $ more *.error
> dndstart.error
> dstart.error
> lapw0.error
> 'ROTDEF' - no symmetry operation found.
> 'ROTDEF' - for jatom, index 1 2
> 'ROTDEF' - atomposition of jatom 0.0000000 0.0000000 0.5000000
> 'ROTDEF' - atomposition of index 0.8333333 0.1666667 0.2500000
> updstart.error
>
> In fact there is a vacancy in in my .struct file. I notice that if there is no vacancy such error will disappear.
>
> Could anyone please give me some suggestions?
> I attact my input files as below. I use the version WIEN2k_07.2 compiled with intel ifort 9.0 and MKL8.1.
> Many thanks,
> Lei LIU
>
> .struct file:
>
> test1-afm
> H 14 56_P
> RELA
> 15.119699 15.119699 24.690028 90.000000 90.000000120.000000
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 3 ISPLIT= 8
> -1: X=0.83333333 Y=0.16666666 Z=0.25000000
> -1: X=0.83333333 Y=0.66666667 Z=0.25000000
> Zn NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 30.00000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -2: X=0.83333333 Y=0.66666667 Z=0.75000000
> MULT= 3 ISPLIT= 8
> -2: X=0.33333333 Y=0.16666666 Z=0.75000000
> -2: X=0.83333334 Y=0.16666667 Z=0.75000000
> Zn NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 30.00000
> 0.0000000-0.5000000 0.8660254
> 0.0000000-0.8660254-0.5000000
> 1.0000000 0.0000000 0.0000000
> ATOM -3: X=0.50000000 Y=0.00000000 Z=0.00000000
> MULT= 3 ISPLIT= 8
> -3: X=0.00000000 Y=0.50000000 Z=0.00000000
> -3: X=0.50000000 Y=0.50000000 Z=0.00000000
> Zn NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 30.00000
> 0.0000000-0.5000000 0.8660254
> 0.0000000-0.8660254-0.5000000
> 1.0000000 0.0000000 0.0000000
> ATOM -4: X=0.00000000 Y=0.50000000 Z=0.50000000
> MULT= 3 ISPLIT= 8
> -4: X=0.50000000 Y=0.50000000 Z=0.50000000
> -4: X=0.50000000 Y=0.00000000 Z=0.50000000
> Zn NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 30.00000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -5: X=0.33333333 Y=0.66666667 Z=0.43750000
> MULT= 1 ISPLIT= 4
> S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -6: X=0.33333333 Y=0.66666667 Z=0.93750000
> MULT= 1 ISPLIT= 4
> S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -7: X=0.33333333 Y=0.16666667 Z=0.93750000
> MULT= 3 ISPLIT= 8
> -7: X=0.83333333 Y=0.16666666 Z=0.93750000
> -7: X=0.83333333 Y=0.66666667 Z=0.93750000
> S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 1.0000000 0.0000000 0.0000000
> ATOM -8: X=0.83333333 Y=0.66666667 Z=0.43750000
> MULT= 3 ISPLIT= 8
> -8: X=0.33333333 Y=0.16666666 Z=0.43750000
> -8: X=0.83333334 Y=0.16666667 Z=0.43750000
> S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
> 0.0000000-0.5000000 0.8660254
> 0.0000000-0.8660254-0.5000000
> 1.0000000 0.0000000 0.0000000
> ATOM -9: X=0.50000000 Y=0.00000000 Z=0.68750000
> MULT= 3 ISPLIT= 8
> -9: X=0.00000000 Y=0.50000000 Z=0.68750000
> -9: X=0.50000000 Y=0.50000000 Z=0.68750000
> S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
> 0.0000000-0.5000000 0.8660254
> 0.0000000-0.8660254-0.5000000
> 1.0000000 0.0000000 0.0000000
> ATOM -10: X=0.50000000 Y=0.00000000 Z=0.18750000
> MULT= 3 ISPLIT= 8
> -10: X=0.00000000 Y=0.50000000 Z=0.18750000
> -10: X=0.50000000 Y=0.50000000 Z=0.18750000
> S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
> 0.0000000-0.5000000 0.8660254
> 0.0000000-0.8660254-0.5000000
> 1.0000000 0.0000000 0.0000000
> ATOM -11: X=0.00000000 Y=0.00000000 Z=0.18750000
> MULT= 1 ISPLIT= 4
> S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -12: X=0.00000000 Y=0.00000000 Z=0.68750000
> MULT= 1 ISPLIT= 4
> S NPT= 781 R0=0.00010000 RMT= 2.1600 Z: 16.00000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -13: X=0.00000000 Y=0.00000000 Z=0.00000000
> MULT= 1 ISPLIT= 4
> Cu1 NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 29.00000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> ATOM -14: X=0.00000000 Y=0.00000000 Z=0.50000000
> MULT= 1 ISPLIT= 4
> Cu2 NPT= 781 R0=0.00005000 RMT= 2.4400 Z: 29.00000
> 1.0000000 0.0000000 0.0000000
> 0.0000000 1.0000000 0.0000000
> 0.0000000 0.0000000 1.0000000
> 6 NUMBER OF SYMMETRY OPERATIONS
> 1 0 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 1
> 0-1 0 0.00000000
> 1-1 0 0.00000000
> 0 0 1 0.00000000
> 2
> -1 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 1 0 0.00000000
> 0 1 0 0.00000000
> 0 0 1 0.00000000
> 5
> 1 0 0 0.00000000
> 1-1 0 0.00000000
> 0 0 1 0.00000000
> 6
>
> .inclmcopy_st file:
> 14 NUMBER of ATOMS to CHANGE
> 1 1 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
> 2 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
> 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
> 4 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
> 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 6 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
> 7 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 8 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
> 9 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 10 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
> 11 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
> 12 12 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
> 13 13 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
> 14 14 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 0.00000
> 0 1 0 0.00000
> 0 0 1 0.00000
> 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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