[Pw_forum] Spin-Orbit Calculation
rpigliapochi at gmail.com
Thu Sep 10 18:59:37 CEST 2015
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
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
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 (:
PhD Student | Grey Research Group
University of Cambridge
On 8 September 2015 at 12:48, Ajit Kumar Jena <jenapsi at gmail.com> 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
> 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.
> 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,
> 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,
> IIT Madras, Chennai
> Pw_forum mailing list
> Pw_forum at pwscf.org
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