[QE-users] Convergence problems of NMC85% (LiNi_{0.85}Mn_{0.1}Co_{0.05}O_{2})
pboulet
pascal.boulet at univ-amu.fr
Tue Apr 25 10:13:53 CEST 2023
Hello,
I don’t know this system, but have you had a look at the structure for instance with xcrysden? It is like if you want to simulate a surface in the z-direction but with a very small vacuum. In addition, some distances look short, for instance Ni-Ni=1.42 angs. Is it normal?
Maybe check first the structure if it is what you really want.
HTH,
Pascal
> Le 24 avr. 2023 à 20:44, Marcelo Albuquerque <marcelofilho at id.uff.br> a écrit :
>
> Dear all,
>
> I'm trying to do a relaxation run for this system. However, I'm facing many SCF convergence problems, which I'm trying to circumvent them with no success. The "total energy" oscillates too much over the whole number of electronic steps (SCF steps). I have tried to change the mixing_mode and mixing_beta, as well as different pseudopotentials, but none have worked.
>
> The calculations I've found in the literature for this kind of system use VASP, and I am using the same parameters as the one in this work (https://doi.org/10.1016/j.ensm.2021.08.005 <https://doi.org/10.1016/j.ensm.2021.08.005>). I have to say that none of the work I've seen so far shows the number of k-points used in their simulations.
>
> Here is a copy of the input parameters:
> &control
> calculation = 'relax' ,
> restart_mode = 'from_scratch' ,
> wf_collect = .true. ,
> outdir = './' ,
> wfcdir = './' ,
> pseudo_dir = '../../pseudos' ,
> prefix = 'NMC_ferr' ,
> verbosity = 'high' ,
> tprnfor = .true. ,
> tstress = .true. ,
> forc_conv_thr = 1.0D-4 ,
> etot_conv_thr = 5.0D-7 ,
> nstep = 300 ,
> dt = 10.d0 ,
> /
> &system
> ibrav = 0
> nat = 144,
> ntyp = 5,
> ecutwfc = 38.25
> nbnd = 700,
> input_dft = 'pbe',
> vdw_corr = 'grimme-d3',
> ! lda_plus_u = .TRUE.,
> ! lda_plus_u_kind = 0,
> ! Hubbard_U(2) = 5.96,
> ! Hubbard_U(3) = 5.96,
> ! Hubbard_U(4) = 5.00,
> ! Hubbard_U(5) = 5.00,
> ! Hubbard_U(6) = 5.10,
> ! Hubbard_U(7) = 5.10,
> ! U_projection_type = 'atomic',
> occupations = 'smearing',
> smearing = 'mp',
> degauss = 0.015,
> ! nspin = 2,
> ! starting_magnetization(2) = 2.25,
> ! starting_magnetization(3) = 2.25,
> ! starting_magnetization(4) = 2.25,
> ! starting_magnetization(5) = 2.25,
> ! starting_magnetization(6) = 2.25,
> ! starting_magnetization(7) = 2.25,
> ! starting_magnetization(1) = 0.6,
> ! starting_magnetization(8) = 0.6
> /
> &electrons
> electron_maxstep = 600,
> conv_thr = 1.D-5 ,
> startingwfc = 'atomic+random' ,
> mixing_mode = 'local-TF',
> mixing_beta = 0.1D0 ,
> mixing_ndim = 8,
> diagonalization = 'david' ,
> /
> &ions
> ion_dynamics = 'bfgs' ,
> ion_positions = 'default' ,
> pot_extrapolation = 'second_order' ,
> wfc_extrapolation = 'second_order' ,
> upscale = 100 ,
> /
> &cell
> press = 0.0,
> cell_dynamics = 'bfgs' ,
> cell_dofree = 'all' ,
> /
> ATOMIC_SPECIES
> Li 6.94 Li.pbe-s-kjpaw_psl.1.0.0.UPF
> Ni 58.693 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF
> Co 58.933 Co.pbe-spn-kjpaw_psl.0.3.1.UPF
> Mn 59.938 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF
> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
> ATOMIC_POSITIONS { angstrom }
> Li 0.00000000 3.46692995 1.99177730
> O 0.00000000 1.73319372 0.98867906
> O 1.50092064 4.33463450 0.98897772
> O 0.00000000 3.46781950 4.93425367
> O 0.00000000 0.00036671 2.96115442
> Ni 0.00000000 0.00000000 0.00000000
> Li 1.50092064 0.86914534 1.99317659
> Ni 1.50092064 2.60039542 -0.00008728
> O 1.50092064 2.60119919 2.96118098
> Li 0.00000000 0.00033256 5.91742907
> O 1.50092064 0.86689659 4.93424783
> Co 0.00000000 1.73415774 3.94807870
> Li 1.50092064 2.60072798 5.91734178
> O 0.00000000 1.73363647 6.90042989
> O 0.00000000 0.00029840 8.87370371
> Ni 1.50092064 4.33439558 3.94747746
> Li 0.00000000 1.73452601 9.84290626
> O 1.50092064 2.60025677 8.87350259
> O 1.50092064 4.33455937 6.90043573
> Ni 0.00000000 3.46729823 7.88660487
> Li 1.50092064 4.33231062 9.84150698
> O 0.00000000 3.46826225 10.84600450
> Ni 1.50092064 0.86706038 7.88720611
> O 1.50092064 0.86682146 10.84570585
> Li 3.00184216 3.46692995 1.99177730
> O 3.00184216 1.73319372 0.98867906
> O 4.50276279 4.33463450 0.98897772
> O 3.00184216 3.46781950 4.93425367
> O 3.00184216 0.00036671 2.96115442
> Mn 3.00184216 0.00000000 0.00000000
> Li 4.50276279 0.86914534 1.99317659
> Ni 4.50276279 2.60039542 -0.00008728
> O 4.50276279 2.60119919 2.96118098
> Li 3.00184216 0.00033256 5.91742907
> O 4.50276279 0.86689659 4.93424783
> Ni 3.00184216 1.73415774 3.94807870
> Li 4.50276279 2.60072798 5.91734178
> O 3.00184216 1.73363647 6.90042989
> O 3.00184216 0.00029840 8.87370371
> Ni 4.50276279 4.33439558 3.94747746
> Li 3.00184216 1.73452601 9.84290626
> O 4.50276279 2.60025677 8.87350259
> O 4.50276279 4.33455937 6.90043573
> Ni 3.00184216 3.46729823 7.88660487
> Li 4.50276279 4.33231062 9.84150698
> O 3.00184216 3.46826225 10.84600450
> Mn 4.50276279 0.86706038 7.88720611
> O 4.50276279 0.86682146 10.84570585
> Li 6.00368431 3.46692995 1.99177730
> O 6.00368431 1.73319372 0.98867906
> O 7.50460495 4.33463450 0.98897772
> O 6.00368431 3.46781950 4.93425367
> O 6.00368431 0.00036671 2.96115442
> Ni 6.00368431 0.00000000 0.00000000
> Li 7.50460495 0.86914534 1.99317659
> Ni 7.50460495 2.60039542 -0.00008728
> O 7.50460495 2.60119919 2.96118098
> Li 6.00368431 0.00033256 5.91742907
> O 7.50460495 0.86689659 4.93424783
> Ni 6.00368431 1.73415774 3.94807870
> Li 7.50460495 2.60072798 5.91734178
> O 6.00368431 1.73363647 6.90042989
> O 6.00368431 0.00029840 8.87370371
> Ni 7.50460495 4.33439558 3.94747746
> Li 6.00368431 1.73452601 9.84290626
> O 7.50460495 2.60025677 8.87350259
> O 7.50460495 4.33455937 6.90043573
> Ni 6.00368431 3.46729823 7.88660487
> Li 7.50460495 4.33231062 9.84150698
> O 6.00368431 3.46826225 10.84600450
> Ni 7.50460495 0.86706038 7.88720611
> O 7.50460495 0.86682146 10.84570585
> Li 0.00000000 8.66772001 1.99160133
> O 0.00000000 6.93398378 0.98850310
> O 1.50092064 9.53542456 0.98880175
> O 0.00000000 8.66860956 4.93407770
> O 0.00000000 5.20115678 2.96097846
> Ni 0.00000000 5.20079006 -0.00017597
> Li 1.50092064 6.06993540 1.99300062
> Ni 1.50092064 7.80118548 -0.00026325
> O 1.50092064 7.80198925 2.96100501
> Li 0.00000000 5.20112262 5.91725310
> O 1.50092064 6.06768665 4.93407186
> Ni 0.00000000 6.93494780 3.94790273
> Li 1.50092064 7.80151804 5.91716582
> O 0.00000000 6.93442653 6.90025393
> O 0.00000000 5.20108846 8.87352774
> Ni 1.50092064 9.53518564 3.94730149
> Li 0.00000000 6.93531608 9.84273030
> O 1.50092064 7.80104683 8.87332662
> O 1.50092064 9.53534943 6.90025977
> Ni 0.00000000 8.66808829 7.88642890
> Li 1.50092064 9.53310068 9.84133101
> O 0.00000000 8.66905231 10.84582853
> Ni 1.50092064 6.06785044 7.88703014
> O 1.50092064 6.06761152 10.84552988
> Li 3.00184216 8.66772001 1.99160133
> O 3.00184216 6.93398378 0.98850310
> O 4.50276279 9.53542456 0.98880175
> O 3.00184216 8.66860956 4.93407770
> O 3.00184216 5.20115678 2.96097846
> Ni 3.00184216 5.20079006 -0.00017597
> Li 4.50276279 6.06993540 1.99300062
> Ni 4.50276279 7.80118548 -0.00026325
> O 4.50276279 7.80198925 2.96100501
> Li 3.00184216 5.20112262 5.91725310
> O 4.50276279 6.06768665 4.93407186
> Mn 3.00184216 6.93494780 3.94790273
> Li 4.50276279 7.80151804 5.91716582
> O 3.00184216 6.93442653 6.90025393
> O 3.00184216 5.20108846 8.87352774
> Ni 4.50276279 9.53518564 3.94730149
> Li 3.00184216 6.93531608 9.84273030
> O 4.50276279 7.80104683 8.87332662
> O 4.50276279 9.53534943 6.90025977
> Ni 3.00184216 8.66808829 7.88642890
> Li 4.50276279 9.53310068 9.84133101
> O 3.00184216 8.66905231 10.84582853
> Mn 4.50276279 6.06785044 7.88703014
> O 4.50276279 6.06761152 10.84552988
> Li 6.00368431 8.66772001 1.99160133
> O 6.00368431 6.93398378 0.98850310
> O 7.50460495 9.53542456 0.98880175
> O 6.00368431 8.66860956 4.93407770
> O 6.00368431 5.20115678 2.96097846
> Ni 6.00368431 5.20079006 -0.00017597
> Li 7.50460495 6.06993540 1.99300062
> Ni 7.50460495 7.80118548 -0.00026325
> O 7.50460495 7.80198925 2.96100501
> Li 6.00368431 5.20112262 5.91725310
> O 7.50460495 6.06768665 4.93407186
> Ni 6.00368431 6.93494780 3.94790273
> Li 7.50460495 7.80151804 5.91716582
> O 6.00368431 6.93442653 6.90025393
> O 6.00368431 5.20108846 8.87352774
> Co 7.50460495 9.53518564 3.94730149
> Li 6.00368431 6.93531608 9.84273030
> O 7.50460495 7.80104683 8.87332662
> O 7.50460495 9.53534943 6.90025977
> Ni 6.00368431 8.66808829 7.88642890
> Li 7.50460495 9.53310068 9.84133101
> O 6.00368431 8.66905231 10.84582853
> Ni 7.50460495 6.06785044 7.88703014
> O 7.50460495 6.06761152 10.84552988
> K_POINTS automatic
> 4 4 2 1 1 1
> !K_POINTS gamma
> CELL_PARAMETERS { angstrom }
> 8.64550000 0.00000000 0.00000000
> 0.00000000 8.64550000 0.00000000
> 0.00000000 0.00000000 14.20700000
>
>
> I hope to get any feedback from you and really appreciate it in advance.
>
>
> Kind regards,
> Marcelo Albuquerque
> Postdoc at Angstrom Laboratory
> Department of Chemistry - Structural Chemistry
> Uppsala University - Sweden
>
>
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Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>
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