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 **********************************
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