<div dir="ltr">Dear Prof. Blaha<div><br></div><div> 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. </div>
<div><br></div><div> 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?</div>
<div><br></div><div>thanks,</div><div>Gang</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Oct 29, 2013 at 9:54 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">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 have to use a "P" cell and give a,b,c (a/sqrt(2)) and alpha,beta,gamma (as angles between your basis vectors).<br>
In addition you have to transform the positions of As into fractions of these vectors....<div class="im"><br>
<br>
On 10/29/2013 09:13 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 all,<br>
<br>
As a follow-up question, taking GaAs as an example, if I 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, 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 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 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></div><div class="im">
<mailto:<a href="mailto:gangli.pku@gmail.com" target="_blank">gangli.pku@gmail.com</a>>> wrote:<br>
<br>
Dear Oleg<br>
<br>
Thank you so much. This is exactly what I want to know. Once a<br>
time, I thought to have wien2k to skip the symmetry analysis,<br>
however, I encountered some other problem originated from 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></div><div><div class="h5">
<mailto:<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>>> 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, etc.) in<br>
order to avoid their recognition as equivalent spices.<br>
><br>
> Please note that such a structure will have lower symmetry (in<br>
this case just translational symmetry), which will significantly<br>
decrease the computational performance. It is therefore not advised<br>
to do it without a special need.<br>
><br>
> Oleg<br>
><br>
> ++++++++++++++++++++++++++++++<u></u>+<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 figure<br>
out to me<br>
>> how this is realized in practice.<br>
>><br>
>> thanks,<br>
>> Gang<br>
>><br>
>><br>
>><br>
>> ______________________________<u></u>_________________<br>
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>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.<u></u>at</a><br></div></div>
<mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.<u></u>tuwien.ac.at</a>><div class="im"><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.<u></u>ac.at/mailman/listinfo/wien</a><br>
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>><br>
><br>
> --<br>
> Oleg Rubel, PhD<br>
> Scientist, Thunder Bay Regional Research Institute<br>
> Adjunct Professor, Dept Physics, Lakehead University<br>
> 290 Munro St, Thunder Bay, P7A 7T1, Ontario, Canada<br></div>
> Phone: <a href="tel:%2B1-807-7663350" value="+18077663350" target="_blank">+1-807-7663350</a> <tel:%2B1-807-7663350><br>
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> E-mail: <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>
> Homepage: <a href="http://www.tbrri.com/~orubel/" target="_blank">http://www.tbrri.com/~orubel/</a><br>
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</div></blockquote><span class="HOEnZb"><font color="#888888">
<br>
-- <br>
<br>
P.Blaha<br>
------------------------------<u></u>------------------------------<u></u>--------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
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