[Pw_forum] USPP + Hybrid XC in V5.1.1

[Amin Torabi]

Giuseppe,

Anatase is body-centred tetragonal, and not primitive tetragonal. So it
deserves ibrav=7. Mind you, that any body-centred tetragonal can be
expressed as primitive tetragonal by doubling the number of atoms, but this
is redundant.

Any other thoughts on USPP + Hybrid XC?




On Sun, Feb 22, 2015 at 3:58 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

> Dear Amin Torabi
> There are twelve atoms in the TiO2 anatase unit cell, which is
> tetragonal (ibrav=6). You should have something like this in your input:
>
>   &system
>      ibrav=6, celldm(1)=7.14695, celldm(3)=2.51243,
>      nat= 12, ntyp= 2,
>   /
>
> ATOMIC_POSITIONS {crystal}
> Ti       0.000000000   0.000000000   0.000003623
> Ti       0.000000000   0.500000000   0.249986945
> Ti       0.500000000   0.500000000   0.500003954
> Ti       0.500000000   0.000000000   0.750020715
> O        0.000000000   0.000000000   0.209045627
> O        0.000000000   0.000000000  -0.209037598
> O        0.000000000   0.500000000   0.458997835
> O        0.000000000   0.500000000   0.040931128
> O        0.500000000   0.500000000   0.709041098
> O        0.500000000   0.500000000   0.290968227
> O        0.500000000   0.000000000   0.959077715
> O        0.500000000   0.000000000   0.541010967
> K_POINTS {automatic}
> 4, 4, 2, 0, 0, 0
>
> Nevertheless, the EXX inplementation with US pseudopotential is still
> far from optimally implemented, and it may fail and/or employ much
> more time than the conventional NC implementation.
> HTH
> Giuseppe
>
> Giuseppe Mattioli
> ISM-CNR
> Italy
>
> Quoting Amin Torabi <mtorabi at uwo.ca>:
>
> > Sorry, I meant TiO2 (anatase)
> >
> >  I tried to test it on TiO2 (WZ)
> >>
> >>
> >
> > --
> > **********************************
> > Amin Torabi
> > Ph.D. Candidate
> > Department of Chemistry
> > University of Western Ontario
> > **********************************
>
>
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>     Giuseppe Mattioli
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-- 
**********************************
Amin Torabi
Ph.D. Candidate
Department of Chemistry
University of Western Ontario
**********************************
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