[Wien] wien2k with conventional cell?
Gang Li
gangli.pku at gmail.com
Tue Oct 29 10:33:53 CET 2013
Dear Prof. Blaha
Thank you again for the kind help. I will try this out and get back to
you.
best,
Gang
On Tue, Oct 29, 2013 at 10:26 AM, Peter Blaha
<pblaha at theochem.tuwien.ac.at>wrote:
> Change the angles slightly during init_lapw and change them back
> afterwards.
> The initialization will then be done without symmetry.
>
>
> On 10/29/2013 10:18 AM, Gang Li wrote:
>
>> Dear Prof. Blaha
>>
>> Thank you for your reply. This is actually a 'have-to' in my case,
>> as these unit cell vectors are convenient for me to construct a slab
>> (from the maximal localized wannier function) with surface at
>> z-direction. I have tried with primitive cell in wien2k and rotated the
>> basis after I got the full hopping matrix from wannier90, however the
>> quality of the surface state structure is worse than what I obtained (in
>> a pseudopotential code) with these "convenient" unit vectors for which I
>> do not need to rotate basis.
>>
>> I still have a question: even if I use P lattice and indicate a, b,
>> c and every angles, wien2k probably would still suggest me a new
>> structure after the symmetry analysis which (very possibly) changes the
>> unit cell vectors back to the primitive ones. How can I continue with my
>> initial structure without encountering any problem if I do not accept
>> the suggested structure from wien2k?
>>
>> thanks,
>> Gang
>>
>>
>> On Tue, Oct 29, 2013 at 9:54 AM, Peter Blaha
>> <pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.**tuwien.ac.at<pblaha at theochem.tuwien.ac.at>>>
>> wrote:
>>
>> In WIEN2k you cannot input a bravais matrix directly.
>>
>> If you really need to do this in such a cell (why at all ????) , you
>> have to use a "P" cell and give a,b,c (a/sqrt(2)) and
>> alpha,beta,gamma (as angles between your basis vectors).
>> In addition you have to transform the positions of As into fractions
>> of these vectors....
>>
>>
>> On 10/29/2013 09:13 AM, Gang Li wrote:
>>
>> Dear all,
>>
>> As a follow-up question, taking GaAs as an example, if I
>> actually
>> want to work with an unit cell with the following lattice vectors:
>> a1 = a*( 0.5, 0.5, 0.0),
>> a2 = a*(-0.5, 0.5, 0.0),
>> a3 = a*( 0.0, 0.5, 0.5),
>> which contains only one Ga and one As atoms in each unit cell,
>> at positions:
>> Ga = (0.0, 0.0, 0.0),
>> As = (0.25, -0.25, 0.5),
>> what should I do then?
>>
>> This is different from the primitive cell and also only
>> contains
>> the one Ga and As atoms, thus, it is not possible for me to
>> relabel
>> atoms to reduce the symmetry. Is there any way to run wien2k
>> with these
>> unit vectors?
>>
>> best,
>> Gang
>>
>> On Mon, Oct 28, 2013 at 10:29 PM, Gang Li <gangli.pku at gmail.com
>> <mailto:gangli.pku at gmail.com>
>> <mailto:gangli.pku at gmail.com <mailto:gangli.pku at gmail.com>>**>
>> wrote:
>>
>> Dear Oleg
>>
>> Thank you so much. This is exactly what I want to know.
>> Once a
>> time, I thought to have wien2k to skip the symmetry analysis,
>> however, I encountered some other problem originated from
>> doing so.
>> Your suggestion is much better.
>>
>> thanks,
>> Gang
>>
>> On 28 Oct 2013, at 22:22, Oleg Rubel <orubel at lakeheadu.ca
>> <mailto:orubel at lakeheadu.ca>
>> <mailto:orubel at lakeheadu.ca <mailto:orubel at lakeheadu.ca>>>
>>
>> wrote:
>>
>> > Hello,
>> >
>> > here is an example of structure file for GaAs. It has a
>> zinc-blende structure with 2-atom primitive cell or 8-atom
>> conventional cell. The key is to label atoms (Ga1, Ga2,
>> etc.) in
>> order to avoid their recognition as equivalent spices.
>> >
>> > Please note that such a structure will have lower
>> symmetry (in
>> this case just translational symmetry), which will
>> significantly
>> decrease the computational performance. It is therefore not
>> advised
>> to do it without a special need.
>> >
>> > Oleg
>> >
>> > ++++++++++++++++++++++++++++++**__+
>>
>> > GaAs
>> > P LATTICE,NONEQUIV.ATOMS: 8 1 P1
>> > MODE OF CALC=RELA unit=bohr
>> > 10.841631 10.841631 10.841631 90.000000 90.000000
>> 90.000000
>> > ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>> > MULT= 1 ISPLIT= 8
>> > Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z:
>> 31.0
>> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > 0.0000000 1.0000000 0.0000000
>> > 0.0000000 0.0000000 1.0000000
>> > ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000
>> > MULT= 1 ISPLIT= 8
>> > Ga2 NPT= 781 R0=0.00005000 RMT= 2.0000 Z:
>> 31.0
>> > 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=0.00000000 Z=0.50000000
>> > MULT= 1 ISPLIT= 8
>> > Ga3 NPT= 781 R0=0.00005000 RMT= 2.0000 Z:
>> 31.0
>> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > 0.0000000 1.0000000 0.0000000
>> > 0.0000000 0.0000000 1.0000000
>> > ATOM -4: X=0.00000000 Y=0.50000000 Z=0.50000000
>> > MULT= 1 ISPLIT= 8
>> > Ga4 NPT= 781 R0=0.00005000 RMT= 2.0000 Z:
>> 31.0
>> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > 0.0000000 1.0000000 0.0000000
>> > 0.0000000 0.0000000 1.0000000
>> > ATOM -5: X=0.25000000 Y=0.25000000 Z=0.25000000
>> > MULT= 1 ISPLIT= 8
>> > As1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z:
>> 33.0
>> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > 0.0000000 1.0000000 0.0000000
>> > 0.0000000 0.0000000 1.0000000
>> > ATOM -6: X=0.75000000 Y=0.75000000 Z=0.25000000
>> > MULT= 1 ISPLIT= 8
>> > As2 NPT= 781 R0=0.00005000 RMT= 2.0000 Z:
>> 33.0
>> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > 0.0000000 1.0000000 0.0000000
>> > 0.0000000 0.0000000 1.0000000
>> > ATOM -7: X=0.75000000 Y=0.25000000 Z=0.75000000
>> > MULT= 1 ISPLIT= 8
>> > As3 NPT= 781 R0=0.00005000 RMT= 2.0000 Z:
>> 33.0
>> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > 0.0000000 1.0000000 0.0000000
>> > 0.0000000 0.0000000 1.0000000
>> > ATOM -8: X=0.25000000 Y=0.75000000 Z=0.75000000
>> > MULT= 1 ISPLIT= 8
>> > As4 NPT= 781 R0=0.00005000 RMT= 2.0000 Z:
>> 33.0
>> > LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
>> > 0.0000000 1.0000000 0.0000000
>> > 0.0000000 0.0000000 1.0000000
>> > 1 NUMBER OF SYMMETRY OPERATIONS
>> > 1 0 0 0.00000000
>> > 0 1 0 0.00000000
>> > 0 0 1 0.00000000
>> > 1
>> >
>> > On 28/10/2013 4:06 PM, Gang Li wrote:
>> >> Dear wien2k experts:
>> >>
>> >> I am wondering if it is possible for wien2k to run
>> with
>> conventional
>> >> cell instead of primitive cell? If it is, could anyone
>> figure
>> out to me
>> >> how this is realized in practice.
>> >>
>> >> thanks,
>> >> Gang
>> >>
>> >>
>> >>
>> >> ______________________________**___________________
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>> >
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>> >>
>>
>> >>
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>> >
>> >>
>> >
>> > --
>> > Oleg Rubel, PhD
>> > Scientist, Thunder Bay Regional Research Institute
>> > Adjunct Professor, Dept Physics, Lakehead University
>> > 290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada
>> > Phone: +1-807-7663350 <tel:%2B1-807-7663350>
>> <tel:%2B1-807-7663350>
>> > Fax: +1-807-3441948 <tel:%2B1-807-3441948>
>> <tel:%2B1-807-3441948>
>> > E-mail: orubel at lakeheadu.ca <mailto:orubel at lakeheadu.ca>
>> <mailto:orubel at lakeheadu.ca <mailto:orubel at lakeheadu.ca>>
>>
>> > Homepage: http://www.tbrri.com/~orubel/
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>> --
>>
>> P.Blaha
>> ------------------------------**__----------------------------**
>> --__--------------
>>
>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300>
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> --
>
> 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/**
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