The message says "change Z in strust Gen".
It looks like you are using a Z value of sulfur instead of for oxygen.
You can delete the oxygen Z values in StructGen so that the boxes are
blank and then click "Save Structure", such that StructGen should set
the right Z values for oxygen.
On 10/8/2013 9:41 AM, mouhamed mahdi wrote:
Dear Prof Blaha and Wien2k user.
i am using wien2k to calculate Mtot in a doped ZnO structure (Co)
i had this masg in init lapw:
error
edit inst
error: dop1.inst not consistent with Z
edit dop1.inst rerun lstart or change Z in strust Gen !
this is my case.struct:
dop1
P LATTICE,NONEQUIV.ATOMS: 4
MODE OF CALC=RELA unit=bohr
8.447079 8.447079 8.447079 90.000000 90.000000 90.000000
ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 4 ISPLIT= 4
-1: X=0.75000000 Y=0.75000000 Z=0.25000000
-1: X=0.75000000 Y=0.25000000 Z=0.75000000
-1: X=0.25000000 Y=0.75000000 Z=0.75000000
Zn1 NPT= 781 R0=0.00005000 RMT= 1.7800 Z: 30.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
O 2 NPT= 781 R0=0.00010000 RMT= 1.6000 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 -3: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 3 ISPLIT=-2
-3: X=0.00000000 Y=0.50000000 Z=0.50000000
-3: X=0.50000000 Y=0.00000000 Z=0.50000000
O 3 NPT= 781 R0=0.00010000 RMT= 1.6000 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 4: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 2
Co4 NPT= 781 R0=0.00005000 RMT= 1.7800 Z: 27.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
...
any help PLZ.
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