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<div class="moz-cite-prefix">The message says "change Z in strust
Gen".<br>
<br>
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.<br>
<br>
On 10/8/2013 9:41 AM, mouhamed mahdi wrote:<br>
</div>
<blockquote
cite="mid:CAE5qfjdt=uA4wCVCMGLA4+9-JbA6Sv-0KP3p1g-K--bh-Y=CNw@mail.gmail.com"
type="cite">
<div dir="ltr">Dear Prof Blaha and Wien2k user.
<div><br>
</div>
<div>i am using wien2k to calculate Mtot in a doped ZnO
structure (Co)</div>
<div>i had this masg in init lapw:</div>
<div><br>
</div>
<div>error</div>
<div>edit inst</div>
<div>error: dop1.inst not consistent with Z </div>
<div>edit dop1.inst rerun lstart or change Z in strust Gen !</div>
<div><br>
</div>
<div>this is my case.struct:</div>
<div>dop1
</div>
<div>P LATTICE,NONEQUIV.ATOMS: 4
</div>
<div>MODE OF CALC=RELA unit=bohr
</div>
<div> 8.447079 8.447079 8.447079 90.000000 90.000000
90.000000 </div>
<div>ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 </div>
<div> MULT= 4 ISPLIT= 4 </div>
<div> -1: X=0.75000000 Y=0.75000000 Z=0.25000000 </div>
<div> -1: X=0.75000000 Y=0.25000000 Z=0.75000000 </div>
<div> -1: X=0.25000000 Y=0.75000000 Z=0.75000000 </div>
<div>Zn1 NPT= 781 R0=0.00005000 RMT= 1.7800 Z:
30.0 </div>
<div>LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 </div>
<div> 0.4082483 0.7071068 0.5773503 </div>
<div> -0.8164966 0.0000000 0.5773503 </div>
<div>ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 </div>
<div> MULT= 1 ISPLIT= 2 </div>
<div>O 2 NPT= 781 R0=0.00010000 RMT= 1.6000 Z:
16.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 </div>
<div> 0.0000000 1.0000000 0.0000000 </div>
<div> 0.0000000 0.0000000 1.0000000 </div>
<div>ATOM -3: X=0.50000000 Y=0.50000000 Z=0.00000000 </div>
<div> MULT= 3 ISPLIT=-2 </div>
<div> -3: X=0.00000000 Y=0.50000000 Z=0.50000000 </div>
<div> -3: X=0.50000000 Y=0.00000000 Z=0.50000000 </div>
<div>O 3 NPT= 781 R0=0.00010000 RMT= 1.6000 Z:
16.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 </div>
<div> 0.0000000 1.0000000 0.0000000 </div>
<div> 0.0000000 0.0000000 1.0000000 </div>
<div>ATOM 4: X=0.50000000 Y=0.50000000 Z=0.50000000 </div>
<div> MULT= 1 ISPLIT= 2 </div>
<div>Co4 NPT= 781 R0=0.00005000 RMT= 1.7800 Z:
27.0 </div>
<div>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 </div>
<div> 0.0000000 1.0000000 0.0000000 </div>
<div> 0.0000000 0.0000000 1.0000000 </div>
<div> 24 NUMBER OF SYMMETRY OPERATIONS </div>
<div>...</div>
<div>any help PLZ. <br>
</div>
</div>
<br>
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<br>
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</pre>
</blockquote>
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