[Wien] wien2k with conventional cell?
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Oct 29 10:26:06 CET 2013
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>> 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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> >>
> >
> > --
> > 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
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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