Thanks a lot Roberta for your informative reply. ___ Ajit On 10-Sep-2015 10:30 pm, "roberta pigliapochi" <[email protected]> wrote:
> Dear Ajit, > please bear in mind that I AM NOT AN EXPERT and I would instead really > appreciate comments from more experienced users. I will try to give some > advice but take it with a pinch of salt. I would also like to follow up on > this by asking: > > can noncolinear calculations and DFT+U go together now? > > Referring to your points: > > 1)the AFM initial guess is set up fine. The system might still converge to > a FM situation, though. If instead you'd rather force it to stay AFM I'd go > for 'tot_magnetization' > 2)yes. You may also need to specify lda_plus_u=.true. beforehand. > 3)I'd say so, and I also think that the 'angle' isn't a fixed value but > rather will be optimised during the scf. Instead if you'd prefer the two > (or total) magnetizations to be kept fixed along y I'd go for > 'constrained_magnetization' > 4)I think that the default 'domag' (whatever it means) is set to false, > hence there should be no need for your flag to be there. Also, 'nspin=4' > may be redundant considering that you have set 'noncolin=.true.' > > hope some more hard-core expert will comment on this. > > good luck (: > Roberta > > Roberta Pigliapochi > PhD Student | Grey Research Group > University of Cambridge > > > On 8 September 2015 at 12:48, Ajit Kumar Jena <[email protected]> wrote: > >> Dear All, >> I wish to do a *spin-orbit calculation* of our system >> (LiFePO4) which involves iron (Fe) as a magnetic element. Her*e *I am >> providing my input variables containing the system name lists and atomic >> species. >> >> My questions are the following : >> >> 1) As it is mentioned in the input, should I consider two different types >> of spins ( up and down ) to do a anti-ferromagnetic calculation ? >> 2) The way I have incorporated Hubbard 'U' is appropriate or not ? >> 3) If I am giving the inputs in this way, will it take the starting spin >> quantization axis along Y-direction or not ? >> 4) Is there any problem if i will not include " starting_spin_angle = >> .true. " ? >> >> Any kind of help is highly appreciated. I am extremely sorry if my >> questions are very trivial. >> >> *Input* >> &system >> ibrav= 8, >> celldm(1) = 19.326236, >> celldm(2) = 0.587151, >> celldm(3) = 0.458766, >> nat= 28, >> ntyp= 7, >> ! nspin = 4, >> starting_magnetization(2) = 0.7, >> starting_magnetization(3) = -0.7, >> ecutwfc =30.0, >> ecutrho = 250.0, >> occupations = 'smearing' , >> degauss = 0.001 , >> smearing = 'gaussian' , >> noncolin = .true. >> lspinorb = .true. >> starting_spin_angle = .true. >> angle1(2) = 90.0 >> angle2(2) = 90.0 >> angle1(3) = 90.0 >> angle2(3) = 90.0 >> lda_plus_u_kind = 0, >> Hubbard_U(2)=3.0, >> Hubbard_U(3)=3.0, >> >> ATOMIC_SPECIES >> Li1 6.94 Li.pbe-s-van_ak.UPF >> Fe1 55.845 Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF >> Fe2 55.845 Fe.rel-pbe-spn-rrkjus_psl.0.2.1.UPF >> P1 30.9737 P.pbe-van_ak.UPF >> O1 15.999 O.pbe-van_ak.UPF >> O2 15.999 O.pbe-van_ak.UPF >> O3 15.999 O.pbe-van_ak.UPF >> >> Thanks & Regards, >> Ajit, >> IIT Madras, Chennai >> >> _______________________________________________ >> 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 >
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