<div dir="ltr">Dear Prof. Blaha<div><br></div><div> Thank you again for the kind help. I will try this out and get back to you.</div><div><br></div><div>best,</div><div>Gang</div><div class="gmail_extra"><br><br><div class="gmail_quote">
On Tue, Oct 29, 2013 at 10:26 AM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Change the angles slightly during init_lapw and change them back afterwards.<br>
The initialization will then be done without symmetry.<div class="im"><br>
<br>
On 10/29/2013 10:18 AM, Gang Li wrote:<br>
</div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div class="im">
Dear Prof. Blaha<br>
<br>
Thank you for your reply. This is actually a 'have-to' in my case,<br>
as these unit cell vectors are convenient for me to construct a slab<br>
(from the maximal localized wannier function) with surface at<br>
z-direction. I have tried with primitive cell in wien2k and rotated the<br>
basis after I got the full hopping matrix from wannier90, however the<br>
quality of the surface state structure is worse than what I obtained (in<br>
a pseudopotential code) with these "convenient" unit vectors for which I<br>
do not need to rotate basis.<br>
<br>
I still have a question: even if I use P lattice and indicate a, b,<br>
c and every angles, wien2k probably would still suggest me a new<br>
structure after the symmetry analysis which (very possibly) changes the<br>
unit cell vectors back to the primitive ones. How can I continue with my<br>
initial structure without encountering any problem if I do not accept<br>
the suggested structure from wien2k?<br>
<br>
thanks,<br>
Gang<br>
<br>
<br>
On Tue, Oct 29, 2013 at 9:54 AM, Peter Blaha<br></div><div><div class="h5">
<<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.<u></u>tuwien.ac.at</a>>> wrote:<br>
<br>
In WIEN2k you cannot input a bravais matrix directly.<br>
<br>
If you really need to do this in such a cell (why at all ????) , you<br>
have to use a "P" cell and give a,b,c (a/sqrt(2)) and<br>
alpha,beta,gamma (as angles between your basis vectors).<br>
In addition you have to transform the positions of As into fractions<br>
of these vectors....<br>
<br>
<br>
On 10/29/2013 09:13 AM, Gang Li wrote:<br>
<br>
Dear all,<br>
<br>
As a follow-up question, taking GaAs as an example, if I<br>
actually<br>
want to work with an unit cell with the following lattice vectors:<br>
a1 = a*( 0.5, 0.5, 0.0),<br>
a2 = a*(-0.5, 0.5, 0.0),<br>
a3 = a*( 0.0, 0.5, 0.5),<br>
which contains only one Ga and one As atoms in each unit cell,<br>
at positions:<br>
Ga = (0.0, 0.0, 0.0),<br>
As = (0.25, -0.25, 0.5),<br>
what should I do then?<br>
<br>
This is different from the primitive cell and also only<br>
contains<br>
the one Ga and As atoms, thus, it is not possible for me to relabel<br>
atoms to reduce the symmetry. Is there any way to run wien2k<br>
with these<br>
unit vectors?<br>
<br>
best,<br>
Gang<br>
<br>
On Mon, Oct 28, 2013 at 10:29 PM, Gang Li <<a href="mailto:gangli.pku@gmail.com" target="_blank">gangli.pku@gmail.com</a><br>
<mailto:<a href="mailto:gangli.pku@gmail.com" target="_blank">gangli.pku@gmail.com</a>><br></div></div><div class="im">
<mailto:<a href="mailto:gangli.pku@gmail.com" target="_blank">gangli.pku@gmail.com</a> <mailto:<a href="mailto:gangli.pku@gmail.com" target="_blank">gangli.pku@gmail.com</a>>><u></u>> wrote:<br>
<br>
Dear Oleg<br>
<br>
Thank you so much. This is exactly what I want to know.<br>
Once a<br>
time, I thought to have wien2k to skip the symmetry analysis,<br>
however, I encountered some other problem originated from<br>
doing so.<br>
Your suggestion is much better.<br>
<br>
thanks,<br>
Gang<br>
<br>
On 28 Oct 2013, at 22:22, Oleg Rubel <<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a><br>
<mailto:<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>><br></div>
<mailto:<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a> <mailto:<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>>>><div class="im"><br>
wrote:<br>
<br>
> Hello,<br>
><br>
> here is an example of structure file for GaAs. It has a<br>
zinc-blende structure with 2-atom primitive cell or 8-atom<br>
conventional cell. The key is to label atoms (Ga1, Ga2,<br>
etc.) in<br>
order to avoid their recognition as equivalent spices.<br>
><br>
> Please note that such a structure will have lower<br>
symmetry (in<br>
this case just translational symmetry), which will<br>
significantly<br>
decrease the computational performance. It is therefore not<br>
advised<br>
to do it without a special need.<br>
><br>
> Oleg<br>
><br></div>
> ++++++++++++++++++++++++++++++<u></u>__+<div><div class="h5"><br>
> GaAs<br>
> P LATTICE,NONEQUIV.ATOMS: 8 1 P1<br>
> MODE OF CALC=RELA unit=bohr<br>
> 10.841631 10.841631 10.841631 90.000000 90.000000 90.000000<br>
> ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000<br>
> MULT= 1 ISPLIT= 8<br>
> Ga1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -2: X=0.50000000 Y=0.50000000 Z=0.00000000<br>
> MULT= 1 ISPLIT= 8<br>
> Ga2 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -3: X=0.50000000 Y=0.00000000 Z=0.50000000<br>
> MULT= 1 ISPLIT= 8<br>
> Ga3 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -4: X=0.00000000 Y=0.50000000 Z=0.50000000<br>
> MULT= 1 ISPLIT= 8<br>
> Ga4 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 31.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -5: X=0.25000000 Y=0.25000000 Z=0.25000000<br>
> MULT= 1 ISPLIT= 8<br>
> As1 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 33.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -6: X=0.75000000 Y=0.75000000 Z=0.25000000<br>
> MULT= 1 ISPLIT= 8<br>
> As2 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 33.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -7: X=0.75000000 Y=0.25000000 Z=0.75000000<br>
> MULT= 1 ISPLIT= 8<br>
> As3 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 33.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> ATOM -8: X=0.25000000 Y=0.75000000 Z=0.75000000<br>
> MULT= 1 ISPLIT= 8<br>
> As4 NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 33.0<br>
> LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
> 0.0000000 1.0000000 0.0000000<br>
> 0.0000000 0.0000000 1.0000000<br>
> 1 NUMBER OF SYMMETRY OPERATIONS<br>
> 1 0 0 0.00000000<br>
> 0 1 0 0.00000000<br>
> 0 0 1 0.00000000<br>
> 1<br>
><br>
> On 28/10/2013 4:06 PM, Gang Li wrote:<br>
>> Dear wien2k experts:<br>
>><br>
>> I am wondering if it is possible for wien2k to run with<br>
conventional<br>
>> cell instead of primitive cell? If it is, could anyone<br>
figure<br>
out to me<br>
>> how this is realized in practice.<br>
>><br>
>> thanks,<br>
>> Gang<br>
>><br>
>><br>
>><br></div></div>
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> --<br>
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> Adjunct Professor, Dept Physics, Lakehead University<br>
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> Phone: <a href="tel:%2B1-807-7663350" value="+18077663350" target="_blank">+1-807-7663350</a> <tel:%2B1-807-7663350><br>
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<br>
> Homepage: <a href="http://www.tbrri.com/~orubel/" target="_blank">http://www.tbrri.com/~orubel/</a><br>
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--<br>
<br>
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------------------------------<u></u>__----------------------------<u></u>--__--------------<div class="im"><br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br></div>
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<br>
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<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
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