[Wien] wien2k with conventional cell?
Gang Li
gangli.pku at gmail.com
Tue Oct 29 10:18:27 CET 2013
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>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>> 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>> 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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>> >>
>> >
>> > --
>> > 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>
>> > Fax: +1-807-3441948 <tel:%2B1-807-3441948>
>> > E-mail: orubel at lakeheadu.ca <mailto:orubel at lakeheadu.ca>
>>
>> > Homepage: http://www.tbrri.com/~orubel/
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>>
>>
>>
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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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