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
<pbl...@theochem.tuwien.ac.at <mailto:pbl...@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....@gmail.com
<mailto:gangli....@gmail.com>
<mailto:gangli....@gmail.com <mailto:gangli....@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 <oru...@lakeheadu.ca
<mailto:oru...@lakeheadu.ca>
<mailto:oru...@lakeheadu.ca <mailto:oru...@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: oru...@lakeheadu.ca <mailto:oru...@lakeheadu.ca>
<mailto:oru...@lakeheadu.ca <mailto:oru...@lakeheadu.ca>>
> Homepage: http://www.tbrri.com/~orubel/
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------------------------------__------------------------------__--------------
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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