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
