[QE-users] Large estimated SCF accuracy for monolayer \alpha-RuCl3
Lingzhi ZHANG
lingzhi at g.ecc.u-tokyo.ac.jp
Wed Jun 21 16:05:32 CEST 2023
Dear Dr. Paolo,
Thanks for your reply.
>> I’m conducting GGA+SOC+U+Constrained DFT in QE-7.0.
>
> what do you mean by "constrained DFT” ?
Sorry for my unclear words.
Constrained DFT means applying constraint on the spin magnetic moment of specified atoms.
It’s used to conduct the calculation for different magnetic order, such ferromagnetic order and zigzag anti-ferromagnetic order.
> Are you sure DFT+U for SOC works with PAW potentials?
I think it’s ok.
Some previous study used paw potential for SOC calculation.
With best regards
Lingzhi Zhang
Department of Applied Physics,
University of Tokyo, Japan
> On Jun 21, 2023, at 18:59, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
>
> On 6/21/23 07:29, Lingzhi ZHANG wrote:
>
>> I’m conducting GGA+SOC+U+Constrained DFT in QE-7.0.
>
> what do you mean by "constrained DFT" ?
>
>> But the estimated SCF accuracy for my system is considerably large in the first and the following steps, more enormous than 10000 Ry.
>> I have tried many methods such as modifying the mixing scheme from plain to TF, tuning the degauss, and trying different occupation and smearing schemes.
>> I also tried to start from the GGA+LSDA+U case, which works well and gets converged in 700 steps.
>> But no scheme works for GGA+SOC+U+Constrained DFT.
>> And even for just the GGA+SOC+U case, I can't obtain a small SCF accuracy.
>
> Are you sure DFT+U for SOC works with PAW potentials?
>
> Paolo
>
>> I’d like to know what I can do for it and get a normal SCF process.
>> My input is in the following.
>> This structure was obtained from OpenMX, another DFT package based on the LCAO method.
>> &CONTROL
>> calculation='scf',
>> prefix='mono',
>> pseudo_dir='/home/zhang/calculation/rucl3/pseudo',
>> restart_mode='from_scratch',
>> outdir='./',
>> verbosity='high',
>> /
>> &SYSTEM
>> ibrav= 0,
>> nat= 16, ntyp= 3,
>> occupations = 'smearing',
>> smearing='mp', degauss=1d-9,
>> ecutwfc= 100,
>> noncolin=.true.,lspinorb=.true.,
>> starting_magnetization(1)= 0.5,
>> starting_magnetization(2)= 0.5,
>> starting_magnetization(3)= 0.0,
>> lda_plus_u = .true.,
>> lda_plus_u_kind = 1,
>> U_projection_type = 'ortho-atomic',
>> Hubbard_U(1)=1.5,
>> Hubbard_U(2)=1.5
>> /
>> &ELECTRONS
>> electron_maxstep = 1600
>> conv_thr = 1.0d-8
>> mixing_mode = 'TF'
>> mixing_beta = 4.0d-2
>> mixing_ndim = 20
>> startingpot = 'atomic'
>> diagonalization = 'david'
>> /
>> ATOMIC_SPECIES
>> Ruu 101.07 Ru.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
>> Rud 101.07 Ru.rel-pbe-spn-kjpaw_psl.1.0.0.UPF
>> Cl 35.45 Cl.pbe-n-kjpaw_psl.1.0.0.UPF
>> ATOMIC_POSITIONS {angstrom}
>> Ruu -2.4165100 0.0119000 2.4251100
>> Ruu 0.0032200 0.0119000 0.0053700
>> Cl 2.3833500 -0.0499700 0.0334100
>> Cl -2.3884800 -0.0499700 4.8052300
>> Cl -0.0381100 0.0580100 2.3837700
>> Cl -2.3751800 -0.0342100 0.0467100
>> Cl -2.4518700 -2.3681500 2.5014800
>> Cl 0.0796000 -2.3681500 -0.0299800
>> Rud 0.0105400 2.4538100 -2.4511300
>> Rud 2.4302700 2.4538100 -4.8708700
>> Cl 4.8104000 2.3919400 -4.8428300
>> Cl 0.0385700 2.3919400 -0.0710100
>> Cl 2.3889400 2.4999200 -2.4924700
>> Cl 0.0518700 2.4077000 -4.8295300
>> Cl -0.0248200 0.0737600 -2.3747600
>> Cl 2.5066500 0.0737600 -4.9062200
>> CELL_PARAMETERS {angstrom}
>> 4.8541000 4.8838200 -9.7524800
>> -4.8762300 2.4419100 2.4270500
>> 10.0203300 10.0185400 10.0203300
>> K_POINTS {automatic}
>> 6 12 1 0 0 0
>> The following is part of the output
>> total energy = -2977.28363823 Ry estimated scf accuracy < 529768.11044287 Ry
>> total energy = -2977.28363823 Ry estimated scf accuracy < 529768.11044287 Ry
>> total energy = -3184.06809008 Ry estimated scf accuracy < 814811.34802588 Ry
>> total energy = -3274.94372181 Ry estimated scf accuracy < 746852.52429958 Ry
>> total energy = -3307.21972156 Ry estimated scf accuracy < 752237.62011255 Ry
>> total energy = -3291.26999775 Ry estimated scf accuracy < 757458.22549562 Ry
>> total energy = -3349.60629608 Ry estimated scf accuracy < 765501.04417510 Ry
>> total energy = -3337.49045478 Ry estimated scf accuracy < 768896.10678680 Ry
>> total energy = -3287.13640144 Ry estimated scf accuracy < 762797.72531670 Ry
>> total energy = -3333.32846680 Ry estimated scf accuracy < 751861.05720886 Ry
>> total energy = -3341.65785225 Ry estimated scf accuracy < 754604.69881806 Ry
>> total energy = -3350.72599779 Ry estimated scf accuracy < 749241.08182438 Ry
>> total energy = -3366.01560869 Ry estimated scf accuracy < 741018.08470080 Ry
>> With best regards
>> Lingzhi Zhang
>> Department of Applied Physics,
>> University of Tokyo, Japan
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>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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