[Wien] vacancy

[Viktor Zano]

Dear Peter
Of course I repeated that calculation few times, every time with a new
session name  and new directory
Still without success.
The reason I didn't want to use that higher symmetry was to do relaxation
of the atoms (and vacancy) without enforcing symmetry considerations.
Best regards, Victor



2016-11-10 16:12 GMT+02:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>:

> a) You must not ignore warnings of nn (and of sgroup).
>
> b) If you do and continue the initialization until it stops, it has
> created a wrong   case.inst   file, and thus this file must be removed
> again before you make a new trial (or make a new directory and copy just
> the case.struct file. So this explains the first two problems you report.
>
> c) I do not understand what you did to obtain multiple vacancies.
>
> I'm trying to introduce a vacancy into a tetragonal lattice (U4Al7Si5;
>> original space group : /I4///mmm)/ with 64 atoms.
>>
>> I did it manually putting only 63 atoms in a P1 space group
>>
>> when I used 'nn' it gave mean error:
>>
>> WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>
>> First I didn't change it (and also didn't change space group into higher
>> symmetry, as I planned to relax the atoms) and got an stop 'error ':
>>
>> error: command /home/refelov/WIEN2k_13/lapw1c lapw1.def failed
>>
>> with lots of raws:
>>
>> _nb in zhcgst.F 640 128
>>
>>
>> I have to mention that I used "complex calculation (no inversion)"
>>
>>
>>
>> The next time I used the suggested file made by nn: case.struc_nn as the
>> case.struc
>>
>> Now I had 63 atoms in 23 wykocf positions in primitive space group (P).
>>
>> sgroup found: 99 (P 4 m m).
>>
>> I didn't change the space group and got “lstart lstart.def failed”
>>
>>
>> also:
>>
>> error: U4Al7Si5_Si_vacancy5.inst not consistent with Z
>> edit U4Al7Si5_Si_vacancy5.inst and rerun lstart afterwards or change Z
>> in StructGen!
>>
>>
>> Now I went back and agreed to change the space group....and I saw that
>> more atoms are missing (I only wanted to 1 vacancy!)
>>
>> Any idea how to proceed?
>>
>> Victor
>>
>>
>>
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>>
> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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