Dear Giuseppe, Thank you very much! Manu On Mon, Aug 7, 2017 at 7:18 AM, Giuseppe Mattioli < [email protected]> wrote:
> > Dear Manu > > > Is EXX-ACE implemented in QE 6.1v by default or do I have to compile it > > separately?. > > Honestly, I would not give it for granted! Put the ACE flag in the > make.inc file, it should not harm. :-) > > > If I am not using HSE , do I have to use LDA level theory for TiO2 with > > defects?. > > Note that there are tons of papers on TiO2 defects. If you do not want > to use EXX, then you can try with DFT+U(Ti,O). I've used it here > > J. Phys. Chem. C 2010, 114, 21694 > J. Phys. Chem. C 2014, 118, 29928 > > with apparently good results. I would suggest these values or > something around: > > lda_plus_u=.true., > Hubbard_U(1)=3.2, <----Ti > Hubbard_U(2)=2.0, <----O > > HTH > Giuseppe > > Quoting Manu Hegde <[email protected]>: > > > Hi Stefano and Giuseppe, > > > > Thanks for your feedback. > > > > I just wanted to try 48 atom supercell initially and see how it goes (to > > save computation time as well). I will try 108 atom supercell definitely. > > > > Is EXX-ACE implemented in QE 6.1v by default or do I have to compile it > > separately?. I will try to run it (if our busy HPC facility permits!). > > > > If I am not using HSE , do I have to use LDA level theory for TiO2 with > > defects?. > > > > Thanks > > Manu > > (University of Waterloo) > > > > On Sun, Aug 6, 2017 at 6:08 PM, Giuseppe Mattioli < > > [email protected]> wrote: > > > >> > >> On the top of Stefano's answer, I would add that in a 48 atom > >> supercell the interaction between the relaxation sphere of an oxygen > >> vacancy and its periodic images along the 100 or 010 directions is too > >> strong and can lead to an improper description of the electronic > >> properties of the defect that can not be considered as an "isolated > >> defect" anymore. I suggest that you use at least a 3x3x1 108-atom > >> supercell. With the new EXX-ACE implementation you may probably afford > >> an HSE calculation, otherwise remember also that the small-polaron > >> character of excess electrons in TiO2 such as those induced by the O > >> vacancy is not at all well described at the GGA level of theory. > >> HTH > >> Giuseppe > >> > >> stefano de gironcoli <[email protected]> ha scritto: > >> > >> > yes > >> > start from the perfect relaxed geometry (as obtained from vc-relax) > >> > remove an atom and relax the internal structure. > >> > at the end also perform a vc-relaxation (from the fixed-cell relaxed > >> > geometry) > >> > stefano > >> > > >> > On 06/08/2017 17:33, Manu Hegde wrote: > >> >> Hello Stephano, > >> >> Thanks for your reply. Just to double check what you meant before > >> >> starting the calculations, you mean take the equilibrium values > >> >> from the vc-relax calculation (perfect cell, only co-ordinates) > >> >> and do the 'relax' calculation with defect?. > >> >> Manu > >> >> (University of Waterloo). > >> >> > >> >> > >> >> On Sun, Aug 6, 2017 at 11:15 AM, stefano de gironcoli > >> >> <[email protected] <mailto:[email protected]>> wrote: > >> >> > >> >> does the energy (enthalpy) decreases as the vc-relaxation > >> >> progresses ? > >> >> The local structure around the defect may be quite different. It > >> >> may just take long. > >> >> > >> >> I would start by performing a fixed cell relaxation with the cell > >> >> parameters fixed at the undefected equilibrium values. And only > >> >> after that I would start the vc-relax calculation from the so > >> >> relaxed configuration to evaluate the vacancy formation volume. > >> >> The local arrangement around the defect should be already more or > >> >> less ok (if the supercell is large enough). > >> >> > >> >> HTH > >> >> stefano > >> >> > >> >> > >> >> > >> >> On 06/08/2017 16:40, Manu Hegde wrote: > >> >>> Hello, > >> >>> > >> >>> I am trying to optimize anatase TiO2 supercell with 48 atoms. The > >> >>> supercell converges in 15 BFGS cycles for a perfect cell. But > >> >>> when I introduce defect (by removing one of the oxygen atom), the > >> >>> vc-relax is not t all converging. I am using the same parameters > >> >>> in both the cases. Can anyone give some feedback on this.?. Here > >> >>> is my input, > >> >>> > >> >>> > >> >>> &control > >> >>> calculation = 'vc-relax' , > >> >>> restart_mode = 'from_scratch' , > >> >>> outdir = '/work/mhegde/tmp_tiodef/', > >> >>> pseudo_dir = '/home/mhegde/tio_project/def_tio/', > >> >>> prefix = 'tioan', > >> >>> verbosity = 'high', > >> >>> > >> >>> / > >> >>> &system > >> >>> ibrav = 0, > >> >>> nat = 47, > >> >>> ntyp = 2, > >> >>> ecutwfc =40, > >> >>> ecutrho=400, > >> >>> occupations='smearing', > >> >>> degauss=0.003 > >> >>> > >> >>> / > >> >>> &electrons > >> >>> conv_thr = 1.D-6, > >> >>> mixing_beta=0.1 > >> >>> / > >> >>> &ions > >> >>> ion_dynamics='bfgs' > >> >>> > >> >>> / > >> >>> &cell > >> >>> cell_dynamics='bfgs' > >> >>> > >> >>> / > >> >>> ATOMIC_SPECIES > >> >>> Ti 47.867000 Ti.pw91-nsp-van.UPF > >> >>> O 15.99900 O.pw91-van_ak.UPF > >> >>> > >> >>> ATOMIC_POSITIONS angstrom > >> >>> Ti 0.00000000 2.84182500 1.20970000 > >> >>> Ti 1.89455000 2.84182500 3.62910000 > >> >>> O 0.00000000 0.94727500 1.99939216 > >> >>> O 0.00000000 2.84182500 4.41879216 > >> >>> O 1.89455000 0.94727500 2.83940784 > >> >>> Ti -1.89455000 0.94727500 -3.62910000 > >> >>> Ti 0.00000000 0.94727500 -1.20970000 > >> >>> O -1.89455000 -0.94727500 -2.83940784 > >> >>> O -1.89455000 0.94727500 -0.42000784 > >> >>> O 0.00000000 -0.94727500 -1.99939216 > >> >>> O 0.00000000 0.94727500 -4.41879216 > >> >>> Ti 0.00000000 -0.94727500 1.20970000 > >> >>> Ti 1.89455000 -0.94727500 3.62910000 > >> >>> O 0.00000000 -2.84182500 1.99939216 > >> >>> O 0.00000000 -0.94727500 4.41879216 > >> >>> O 1.89455000 -2.84182500 2.83940784 > >> >>> O 1.89455000 -0.94727500 0.42000784 > >> >>> Ti -1.89455000 -2.84182500 -3.62910000 > >> >>> Ti 0.00000000 -2.84182500 -1.20970000 > >> >>> O -1.89455000 2.84182500 -2.83940784 > >> >>> O -1.89455000 -2.84182500 -0.42000784 > >> >>> O 0.00000000 2.84182500 -1.99939216 > >> >>> O 0.00000000 -2.84182500 -4.41879216 > >> >>> Ti -3.78910000 2.84182500 1.20970000 > >> >>> Ti -1.89455000 2.84182500 3.62910000 > >> >>> O -3.78910000 0.94727500 1.99939216 > >> >>> O -3.78910000 2.84182500 4.41879216 > >> >>> O -1.89455000 0.94727500 2.83940784 > >> >>> O -1.89455000 2.84182500 0.42000784 > >> >>> Ti 1.89455000 0.94727500 -3.62910000 > >> >>> Ti -3.78910000 0.94727500 -1.20970000 > >> >>> O 1.89455000 -0.94727500 -2.83940784 > >> >>> O 1.89455000 0.94727500 -0.42000784 > >> >>> O -3.78910000 -0.94727500 -1.99939216 > >> >>> O -3.78910000 0.94727500 -4.41879216 > >> >>> Ti -3.78910000 -0.94727500 1.20970000 > >> >>> Ti -1.89455000 -0.94727500 3.62910000 > >> >>> O -3.78910000 -2.84182500 1.99939216 > >> >>> O -3.78910000 -0.94727500 4.41879216 > >> >>> O -1.89455000 -2.84182500 2.83940784 > >> >>> O -1.89455000 -0.94727500 0.42000784 > >> >>> Ti 1.89455000 -2.84182500 -3.62910000 > >> >>> Ti -3.78910000 -2.84182500 -1.20970000 > >> >>> O 1.89455000 2.84182500 -2.83940784 > >> >>> O 1.89455000 -2.84182500 -0.42000784 > >> >>> O -3.78910000 2.84182500 -1.99939216 > >> >>> O -3.78910000 -2.84182500 -4.41879216 > >> >>> > >> >>> K_POINTS {automatic} > >> >>> > >> >>> 2 2 2 0 0 0 > >> >>> > >> >>> CELL_PARAMETERS angstrom > >> >>> > >> >>> 7.57820000 0.00000000 0.00000000 > >> >>> 0.00000000 7.57820000 0.00000000 > >> >>> 0.00000000 0.00000000 9.67760000 > >> >>> > >> >>> Thanks, > >> >>> Manu > >> >>> (University of Waterloo) > >> >>> > >> >>> > >> >>> > >> >>> > >> >>> > >> >>> > >> >>> _______________________________________________ > >> >>> Pw_forum mailing list > >> >>> [email protected] <mailto:[email protected]> > >> >>> http://pwscf.org/mailman/listinfo/pw_forum > >> >>> <http://pwscf.org/mailman/listinfo/pw_forum> > >> >> > >> >> > >> >> > >> >> _______________________________________________ > >> >> Pw_forum mailing list > >> >> [email protected] <mailto:[email protected]> > >> >> http://pwscf.org/mailman/listinfo/pw_forum > >> >> <http://pwscf.org/mailman/listinfo/pw_forum> > >> >> > >> >> > >> >> > >> >> > >> >> _______________________________________________ > >> >> Pw_forum mailing list > >> >> [email protected] > >> >> http://pwscf.org/mailman/listinfo/pw_forum > >> > >> > >> -- > >> ******************************************************** > >> - Article premier - Les hommes naissent et demeurent > >> libres et égaux en droits. Les distinctions sociales > >> ne peuvent être fondées que sur l'utilité commune > >> - Article 2 - Le but de toute association politique > >> est la conservation des droits naturels et > >> imprescriptibles de l'homme. Ces droits sont la liberté, > >> la propriété, la sûreté et la résistance 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]> > >> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > >> ResearcherID: F-6308-2012 > >> > >> > >> _______________________________________________ > >> Pw_forum mailing list > >> [email protected] > >> http://pwscf.org/mailman/listinfo/pw_forum > >> > > > -- > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et égaux en droits. Les distinctions sociales > ne peuvent être fondées que sur l'utilité commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la liberté, > la propriété, la sûreté et la résistance 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]> > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
