Dear Prof. Blaha Thank you again for the kind help. I will try this out and get back to you.
best, Gang On Tue, Oct 29, 2013 at 10:26 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at>wrote: > 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:pblaha@theochem.**tuwien.ac.at<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 >> >> >> >> >> >> >> >> ______________________________**___________________ >> >> Wien mailing list >> >> w...@zeus.theochem.tuwien.ac._**_at >> >> <mailto:Wien@zeus.theochem.**tuwien.ac.at<Wien@zeus.theochem.tuwien.ac.at> >> > >> <mailto:Wien@zeus.theochem.__t**uwien.ac.at<http://tuwien.ac.at> >> >> <mailto:Wien@zeus.theochem.**tuwien.ac.at<Wien@zeus.theochem.tuwien.ac.at> >> >> >> >> >> >> >> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien> >> >> >> <http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > >> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/__**w...@zeus.theochem.tuwien.ac._** >> _at/index.html<http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html> >> >> <http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** >> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> > >> >> >> > >> > -- >> > 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/ >> > ______________________________**___________________ >> > Wien mailing list >> > w...@zeus.theochem.tuwien.ac._**_at >> >> <mailto:Wien@zeus.theochem.**tuwien.ac.at<Wien@zeus.theochem.tuwien.ac.at> >> > >> <mailto:Wien@zeus.theochem.__t**uwien.ac.at<http://tuwien.ac.at> >> >> <mailto:Wien@zeus.theochem.**tuwien.ac.at<Wien@zeus.theochem.tuwien.ac.at> >> >> >> >> > >> >> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien> >> >> >> <http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > >> > SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/__**w...@zeus.theochem.tuwien.ac._** >> _at/index.html<http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html> >> <http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** >> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> > >> >> >> >> >> ______________________________**___________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac._**_at >> >> <mailto:Wien@zeus.theochem.**tuwien.ac.at<Wien@zeus.theochem.tuwien.ac.at> >> > >> >> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien> >> >> >> <http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/__**w...@zeus.theochem.tuwien.ac._** >> _at/index.html<http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html> >> <http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** >> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> > >> >> >> -- >> >> P.Blaha >> ------------------------------**__----------------------------** >> --__-------------- >> >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 <tel:%2B43-1-58801-165300> >> FAX: +43-1-58801-165982 <tel:%2B43-1-58801-165982> >> Email: bl...@theochem.tuwien.ac.at >> <mailto:blaha@theochem.tuwien.**ac.at <bl...@theochem.tuwien.ac.at>> >> WWW: >> >> http://info.tuwien.ac.at/__**theochem/<http://info.tuwien.ac.at/__theochem/> >> <http://info.tuwien.ac.at/**theochem/<http://info.tuwien.ac.at/theochem/> >> > >> ------------------------------**__----------------------------** >> --__-------------- >> >> ______________________________**___________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac._**_at >> >> <mailto:Wien@zeus.theochem.**tuwien.ac.at<Wien@zeus.theochem.tuwien.ac.at> >> > >> >> http://zeus.theochem.tuwien.__**ac.at/mailman/listinfo/wien<http://ac.at/mailman/listinfo/wien> >> >> >> <http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> > >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/__**w...@zeus.theochem.tuwien.ac._** >> _at/index.html<http://www.mail-archive.com/__wien@zeus.theochem.tuwien.ac.__at/index.html> >> >> <http://www.mail-archive.com/**w...@zeus.theochem.tuwien.ac.** >> at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> > >> >> >> >> >> >> ______________________________**_________________ >> Wien mailing list >> w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/** >> w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >> >> > -- > > P.Blaha > ------------------------------**------------------------------** > -------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/** > theochem/ <http://info.tuwien.ac.at/theochem/> > ------------------------------**------------------------------** > -------------- > ______________________________**_________________ > Wien mailing list > w...@zeus.theochem.tuwien.ac.**at <Wien@zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > SEARCH the MAILING-LIST at: http://www.mail-archive.com/** > w...@zeus.theochem.tuwien.ac.**at/index.html<http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html> >
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
