[Wien] wien2k with conventional cell?
Gang Li
gangli.pku at gmail.com
Tue Oct 29 09:13:34 CET 2013
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> 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> 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
> >> Wien at zeus.theochem.tuwien.ac.at
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> >> SEARCH the MAILING-LIST at:
> 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
> > Fax: +1-807-3441948
> > E-mail: orubel at lakeheadu.ca
> > Homepage: http://www.tbrri.com/~orubel/
> > _______________________________________________
> > Wien mailing list
> > Wien at 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
>
>
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