[Wien] structeditor for creating a surface
Madhav Ghimire
ghimire.mpg at gmail.com
Thu Jun 27 09:53:49 CEST 2013
Dear Michael & Prof. Blaha,
The information you provided are really helpful. My doubt are clear now.
Thanks
Madhav
On Thu, Jun 27, 2013 at 4:30 PM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> Exactly like this.
>
> And then: "look" at your structure (xcrysden or VESTA or ..), "count" the
> number of generated layers, check if all atoms are there, .....
>
>
> On 06/27/2013 09:18 AM, Michael Sluydts wrote:
>
>> Hello Madhav,
>>
>> The thickness of the slab will vary depending on the interplanar
>> distance for that surface. Usually you can do this more accurately by
>> using an expression based on the bulk lattice constants. For instance:
>>
>> bulk = loadstruct(...)
>> surface = makesurface(bulk,1,bulk.a(3)/**2,20.0)
>>
>> where bulk.a(3) will be half the lattice constant in the z direction.
>> You may have to add 0.001 or something so that it does not cut off the
>> uppermost atoms (most likely there's a smaller or greater than somewhere
>> that could benefit from an equals sign). So
>>
>> surface = makesurface(bulk,1,bulk.a(3)/**2+0.001,20.0)
>>
>> Also make sure your number of atoms is always correct since for more
>> exotic surfaces sometimes the structeditor eats a few atoms somewhere at
>> the bottom of the slab where the 001 direction used to be... Which is
>> then usually easily fixed by making a bit thicker slab and removing
>> layers again.
>>
>>
>> Regards,
>>
>> Michael Sluydts
>>
>> Op 27/06/2013 8:44, Madhav Ghimire schreef:
>>
>>> Dear Prof. Blaha,
>>> Thanks.
>>> Using x supercell, I could generate a 001 surface of Fe .
>>>
>>> But my current case is for 111 surface with 5 layers which is
>>> difficult to create using x supercell.
>>> In my current structure, I need to create a vacuum of 20 Ang. on the
>>> fifth layer.
>>>
>>> So I was not sure whether the thickness of the material [30.0]
>>> selection in sr=makesurface (s,1,30.0,20.0) is OK for Fe.
>>> It will be great if you could confirm sr=makesurface (s,1,30.0,20.0)
>>> on structeditor is OK.
>>> Best regards
>>> Madhav
>>>
>>>
>>> On Thu, Jun 27, 2013 at 3:27 PM, Peter Blaha
>>> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.**tuwien.ac.at<pblaha at theochem.tuwien.ac.at>
>>> >>
>>>
>>> wrote:
>>>
>>> It is up to you, how "thick" (how many layers) you want to make
>>> your slab. The thicker the better, but soon you will run out of
>>> computer power.
>>>
>>> PS: For a (001) surface the program x supercell is probably
>>> easier to use. There you would be asked for the number of cells
>>> along x,y,z
>>> and with 1x1x2 (3,4,5..) you can create slabs with different
>>> thickness.
>>>
>>> PS:
>>>
>>>
>>> On 06/27/2013 03:48 AM, Madhav Ghimire wrote:
>>>
>>> Dear Robert and wien2k users,
>>> I am creating a surface using structeditor program which
>>> required
>>> octave enironment, I came across
>>>
>>> sr=makesurface(s,n,ind,depth,**vac)
>>>
>>> which creates surface for a given unitcell
>>>
>>> where: s input structure
>>> n normal vector (in lattice coordinates)
>>> ind an index of an atom which should be
>>> in (0 0 0)
>>> *depth thickness of the material*
>>>
>>> vac thickness of the vacuum layer
>>>
>>> example: sr=makesurface(s,[0 0 1],1,30.0,20.0)
>>>
>>> Now my doubt is:
>>> How shall I realize the thickness of the particular material (for
>>> example Fe)
>>> I mean can I choose it manually (any number) or I need to
>>> know the
>>> proper thickness of the material.
>>> If so, can anyone help where I can find the thickness
>>> information of the
>>> material.
>>>
>>> Thanks in advance
>>> Madhav
>>>
>>>
>>> ______________________________**_________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.**at<Wien at zeus.theochem.tuwien.ac.at>
>>> <mailto:Wien at zeus.theochem.**tuwien.ac.at<Wien at zeus.theochem.tuwien.ac.at>
>>> >
>>>
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**
>>> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>>
>>>
>>> --
>>>
>>> P.Blaha
>>> ------------------------------**------------------------------**
>>> --------------
>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>
>>> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982>
>>> Email: blaha at theochem.tuwien.ac.at
>>> <mailto:blaha at theochem.tuwien.**ac.at <blaha at theochem.tuwien.ac.at>>
>>> WWW:
>>>
>>> http://info.tuwien.ac.at/**theochem/<http://info.tuwien.ac.at/theochem/>
>>> ------------------------------**------------------------------**
>>> --------------
>>> ______________________________**_________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>>> <mailto:Wien at zeus.theochem.**tuwien.ac.at<Wien at zeus.theochem.tuwien.ac.at>
>>> >
>>>
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/**wien@zeus.theochem.tuwien.ac.**
>>> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>>
>>>
>>>
>>>
>>> ______________________________**_________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>> SEARCH the MAILING-LIST at:http://www.mail-archive.**
>>> com/wien at zeus.theochem.tuwien.**ac.at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>>
>>
>>
>>
>> ______________________________**_________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>> SEARCH the MAILING-LIST at: http://www.mail-archive.com/**
>> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>>
>>
> --
>
> P.Blaha
> ------------------------------**------------------------------**
> --------------
> 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 WWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
> ------------------------------**------------------------------**
> --------------
> ______________________________**_________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at>
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
> SEARCH the MAILING-LIST at: http://www.mail-archive.com/**
> wien at zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html>
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130627/971865ed/attachment.htm>
More information about the Wien
mailing list