[Pw_forum] USPP + Hybrid XC in V5.1.1

[Amin Torabi]

Well, I am getting absolutely nonsense with USPP + EXX, which is far from
being "less than perfect".
Unless my input file is proven to be wrong, I believe it should be removed
from the current version.



On Mon, Feb 23, 2015 at 2:58 AM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

>
> Sorry, you are right. But it is generally easier to fill up the unit
> cells with all atoms, like sc instead of bcc or fcc, and it helps very
> much when you have to build supercells. I was not able to open your
> input with xcrysden, so I did not thought to the internal symmetry.
> However, it does not change the fact that the present implementation
> of EXX with US is still less than perfect...
> YS
> Giuseppe
>
> Quoting Amin Torabi <mtorabi at uwo.ca>:
>
> > 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
> >> > **********************************
> >>
> >>
> >> --
> >> ********************************************************
> >> - Article premier - Les hommes naissent et demeurent
> >> libres et ègaux en droits. Les distinctions sociales
> >> ne peuvent être fondèes que sur l'utilitè commune
> >> - Article 2 - Le but de toute association politique
> >> est la conservation des droits naturels et
> >> imprescriptibles de l'homme. Ces droits sont la libertè,
> >> la propriètè, la sùretè et la rèsistance à l'oppression.
> >> ********************************************************
> >>
> >>     Giuseppe Mattioli
> >>     CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
> >>     v. Salaria Km 29,300 - C.P. 10
> >>     I 00015 - Monterotondo Stazione (RM)
> >>     Tel + 39 06 90672836 - Fax +39 06 90672316
> >>     E-mail: <giuseppe.mattioli at ism.cnr.it>
> >>
> >> _______________________________________________
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> >
> >
> >
> >
> > --
> > **********************************
> > Amin Torabi
> > Ph.D. Candidate
> > Department of Chemistry
> > University of Western Ontario
> > **********************************
>
>
> --
> ********************************************************
> - Article premier - Les hommes naissent et demeurent
> libres et ègaux en droits. Les distinctions sociales
> ne peuvent être fondèes que sur l'utilitè commune
> - Article 2 - Le but de toute association politique
> est la conservation des droits naturels et
> imprescriptibles de l'homme. Ces droits sont la libertè,
> la propriètè, la sùretè et la rèsistance à l'oppression.
> ********************************************************
>
>     Giuseppe Mattioli
>     CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
>     v. Salaria Km 29,300 - C.P. 10
>     I 00015 - Monterotondo Stazione (RM)
>     Tel + 39 06 90672836 - Fax +39 06 90672316
>     E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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>



-- 
**********************************
Amin Torabi
Ph.D. Candidate
Department of Chemistry
University of Western Ontario
**********************************
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