[QE-users] Convergence problems of NMC85% (LiNi_{0.85}Mn_{0.1}Co_{0.05}O_{2})
Marcelo Albuquerque
marcelofilho at id.uff.br
Mon Apr 24 20:44:48 CEST 2023
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). 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_SPECIESLi
6.94 Li.pbe-s-kjpaw_psl.1.0.0.UPFNi 58.693
Ni.pbe-spn-kjpaw_psl.1.0.0.UPFCo 58.933
Co.pbe-spn-kjpaw_psl.0.3.1.UPFMn 59.938
Mn.pbe-spn-kjpaw_psl.0.3.1.UPFO 15.999
O.pbe-n-kjpaw_psl.1.0.0.UPFATOMIC_POSITIONS { angstrom }Li 0.00000000
3.46692995 1.99177730O 0.00000000 1.73319372 0.98867906O 1.50092064
4.33463450 0.98897772O 0.00000000 3.46781950 4.93425367O 0.00000000
0.00036671 2.96115442Ni 0.00000000 0.00000000 0.00000000Li 1.50092064
0.86914534 1.99317659Ni 1.50092064 2.60039542 -0.00008728O 1.50092064
2.60119919 2.96118098Li 0.00000000 0.00033256 5.91742907O 1.50092064
0.86689659 4.93424783Co 0.00000000 1.73415774 3.94807870Li 1.50092064
2.60072798 5.91734178O 0.00000000 1.73363647 6.90042989O 0.00000000
0.00029840 8.87370371Ni 1.50092064 4.33439558 3.94747746Li 0.00000000
1.73452601 9.84290626O 1.50092064 2.60025677 8.87350259O 1.50092064
4.33455937 6.90043573Ni 0.00000000 3.46729823 7.88660487Li 1.50092064
4.33231062 9.84150698O 0.00000000 3.46826225 10.84600450Ni 1.50092064
0.86706038 7.88720611O 1.50092064 0.86682146 10.84570585Li 3.00184216
3.46692995 1.99177730O 3.00184216 1.73319372 0.98867906O 4.50276279
4.33463450 0.98897772O 3.00184216 3.46781950 4.93425367O 3.00184216
0.00036671 2.96115442Mn 3.00184216 0.00000000 0.00000000Li 4.50276279
0.86914534 1.99317659Ni 4.50276279 2.60039542 -0.00008728O 4.50276279
2.60119919 2.96118098Li 3.00184216 0.00033256 5.91742907O 4.50276279
0.86689659 4.93424783Ni 3.00184216 1.73415774 3.94807870Li 4.50276279
2.60072798 5.91734178O 3.00184216 1.73363647 6.90042989O 3.00184216
0.00029840 8.87370371Ni 4.50276279 4.33439558 3.94747746Li 3.00184216
1.73452601 9.84290626O 4.50276279 2.60025677 8.87350259O 4.50276279
4.33455937 6.90043573Ni 3.00184216 3.46729823 7.88660487Li 4.50276279
4.33231062 9.84150698O 3.00184216 3.46826225 10.84600450Mn 4.50276279
0.86706038 7.88720611O 4.50276279 0.86682146 10.84570585Li 6.00368431
3.46692995 1.99177730O 6.00368431 1.73319372 0.98867906O 7.50460495
4.33463450 0.98897772O 6.00368431 3.46781950 4.93425367O 6.00368431
0.00036671 2.96115442Ni 6.00368431 0.00000000 0.00000000Li 7.50460495
0.86914534 1.99317659Ni 7.50460495 2.60039542 -0.00008728O 7.50460495
2.60119919 2.96118098Li 6.00368431 0.00033256 5.91742907O 7.50460495
0.86689659 4.93424783Ni 6.00368431 1.73415774 3.94807870Li 7.50460495
2.60072798 5.91734178O 6.00368431 1.73363647 6.90042989O 6.00368431
0.00029840 8.87370371Ni 7.50460495 4.33439558 3.94747746Li 6.00368431
1.73452601 9.84290626O 7.50460495 2.60025677 8.87350259O 7.50460495
4.33455937 6.90043573Ni 6.00368431 3.46729823 7.88660487Li 7.50460495
4.33231062 9.84150698O 6.00368431 3.46826225 10.84600450Ni 7.50460495
0.86706038 7.88720611O 7.50460495 0.86682146 10.84570585Li 0.00000000
8.66772001 1.99160133O 0.00000000 6.93398378 0.98850310O 1.50092064
9.53542456 0.98880175O 0.00000000 8.66860956 4.93407770O 0.00000000
5.20115678 2.96097846Ni 0.00000000 5.20079006 -0.00017597Li
1.50092064 6.06993540 1.99300062Ni 1.50092064 7.80118548 -0.00026325O
1.50092064 7.80198925 2.96100501Li 0.00000000 5.20112262 5.91725310O
1.50092064 6.06768665 4.93407186Ni 0.00000000 6.93494780 3.94790273Li
1.50092064 7.80151804 5.91716582O 0.00000000 6.93442653 6.90025393O
0.00000000 5.20108846 8.87352774Ni 1.50092064 9.53518564 3.94730149Li
0.00000000 6.93531608 9.84273030O 1.50092064 7.80104683 8.87332662O
1.50092064 9.53534943 6.90025977Ni 0.00000000 8.66808829 7.88642890Li
1.50092064 9.53310068 9.84133101O 0.00000000 8.66905231 10.84582853Ni
1.50092064 6.06785044 7.88703014O 1.50092064 6.06761152 10.84552988Li
3.00184216 8.66772001 1.99160133O 3.00184216 6.93398378 0.98850310O
4.50276279 9.53542456 0.98880175O 3.00184216 8.66860956 4.93407770O
3.00184216 5.20115678 2.96097846Ni 3.00184216 5.20079006
-0.00017597Li 4.50276279 6.06993540 1.99300062Ni 4.50276279
7.80118548 -0.00026325O 4.50276279 7.80198925 2.96100501Li 3.00184216
5.20112262 5.91725310O 4.50276279 6.06768665 4.93407186Mn 3.00184216
6.93494780 3.94790273Li 4.50276279 7.80151804 5.91716582O 3.00184216
6.93442653 6.90025393O 3.00184216 5.20108846 8.87352774Ni 4.50276279
9.53518564 3.94730149Li 3.00184216 6.93531608 9.84273030O 4.50276279
7.80104683 8.87332662O 4.50276279 9.53534943 6.90025977Ni 3.00184216
8.66808829 7.88642890Li 4.50276279 9.53310068 9.84133101O 3.00184216
8.66905231 10.84582853Mn 4.50276279 6.06785044 7.88703014O 4.50276279
6.06761152 10.84552988Li 6.00368431 8.66772001 1.99160133O 6.00368431
6.93398378 0.98850310O 7.50460495 9.53542456 0.98880175O 6.00368431
8.66860956 4.93407770O 6.00368431 5.20115678 2.96097846Ni 6.00368431
5.20079006 -0.00017597Li 7.50460495 6.06993540 1.99300062Ni
7.50460495 7.80118548 -0.00026325O 7.50460495 7.80198925 2.96100501Li
6.00368431 5.20112262 5.91725310O 7.50460495 6.06768665 4.93407186Ni
6.00368431 6.93494780 3.94790273Li 7.50460495 7.80151804 5.91716582O
6.00368431 6.93442653 6.90025393O 6.00368431 5.20108846 8.87352774Co
7.50460495 9.53518564 3.94730149Li 6.00368431 6.93531608 9.84273030O
7.50460495 7.80104683 8.87332662O 7.50460495 9.53534943 6.90025977Ni
6.00368431 8.66808829 7.88642890Li 7.50460495 9.53310068 9.84133101O
6.00368431 8.66905231 10.84582853Ni 7.50460495 6.06785044 7.88703014O
7.50460495 6.06761152 10.84552988K_POINTS automatic4 4 2 1 1 1!K_POINTS
gammaCELL_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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