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 < [email protected]> 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 <[email protected]>: > > > 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 < > > [email protected]> 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 <[email protected]>: > >> > >> > 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: <[email protected]> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > > > > > > -- > > ********************************** > > 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: <[email protected]> > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- ********************************** Amin Torabi Ph.D. Candidate Department of Chemistry University of Western Ontario **********************************
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