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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