[Pw_forum] Spin-Orbit Calculation
Ajit Kumar Jena
jenapsi at gmail.com
Thu Sep 10 19:15:15 CEST 2015
Thanks a lot Roberta for your informative reply.
On 10-Sep-2015 10:30 pm, "roberta pigliapochi" <rpigliapochi at gmail.com>
> 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
> 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 Pigliapochi
> 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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