[Wien] Slab convergence -- continuation

[Lukasz Plucinski]

  Ok, it seems I got "non-complex" version running using space group 123 
P4mmm for Fe1Au19Fe1 slab.

To further inspect this I need to reinstall xcrysden, it got lost after 
my recent WIEN2k_10 installations/compilations.

L.

On 9/26/2010 9:28 PM, Laurence Marks wrote:
> Make sure to look at the structures. I personally use atoms (Shape
> software) and cryscon, or just xcrygen.
>
> On Sun, Sep 26, 2010 at 1:50 PM, Lukasz Plucinski
> <pluto at physics.ucdavis.edu>  wrote:
>>
>> Dear Laurence,
>>
>> Thank you for the rapid comment.
>>
>>> The structure you sent is P4mm, with only one Fe. This about it, it is
>>> not that hard.
>> Right, but when I put Fe on the other side its still P4mm (sgroup does not
>> discover other space group) , although it seems to me that there must be a
>> difference. Au20 slab (without Fe) is also "discovered" as P4mm. I thought
>> that maybe my z-axis positions were not accurate enough, so I checked this
>> out today and retyped them with full (8 decimal digits) accuracy, and I
>> still got P4mm for Fe1Au19Fe1.
>>
>> So I thought that maybe I do something wrong with my definition of the
>> case.struct. Anyway, I will keep working on this.
>>
>> Regards,
>> Lukasz
>>
>>
>>
>> On 9/26/2010 7:30 PM, Laurence Marks wrote:
>>> On Sun, Sep 26, 2010 at 11:57 AM, Lukasz Plucinski
>>> <pluto at physics.ucdavis.edu>    wrote:
>>>>   Dear Laurence, Prof. Blaha,
>>>>
>>>>
>>>> So far I used default (spin up) for instgen. Do you mean that in
>>>> case.inst
>>>> file I should use "unpolarized" Au for most atoms in Fe1Au20 slab, and
>>>> e.g.
>>>> "up" Au only for 2-3 Au atoms near the surface ? (see below for example
>>>> inputs for Au) Or maybe I should use "unpolarized" for all Au atoms ?
>>> Unpolarized for all Au
>>>
>>>> I understand case.inst only provide the starting configuration ? Is there
>>>> a
>>>> way to make some Au atoms permanently non-magnetic ?
>>> I don't think so.
>>>
>>>> In  the meantime I am having problems with getting inversion symmetry in
>>>> my
>>>> Fe/Au(001) slab. I created the Fe1Au19Fe1 slab with very precise
>>>> positions.
>>>> I also tried to force the equivalent positions for all but mid-slab Au
>>>> atom... however, sgroup always finds the 99 (P4mm) group. I believe the
>>>> concept of my slab is correct because I was able to reproduce the results
>>>> of
>>>> Li and Freeman JMMM 75, 201 (1988) for Fe1Au5 slab. I just paste this
>>>> slab
>>>> below, where theoretical Au bulk lattice constant of 4.11 A was used. I
>>>> will
>>>> keep working on this, but maybe there is some procedure I should use to
>>>> get
>>>> the inversion symmetry (to get rid of the complex version of the
>>>> program).
>>> The structure you sent is P4mm, with only one Fe. This about it, it is
>>> not that hard.
>>>> Regards,
>>>> Lukasz
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
>