<html><head><meta http-equiv="Content-Type" content="text/html; charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">Hello,<div class=""><br class=""></div><div class="">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?</div><div class=""><br class=""></div><div class="">Maybe check first the structure if it is what you really want.</div><div class=""><br class=""></div><div class="">HTH,</div><div class="">Pascal</div><div class=""><br class=""><div><br class=""><blockquote type="cite" class=""><div class="">Le 24 avr. 2023 à 20:44, Marcelo Albuquerque <<a href="mailto:marcelofilho@id.uff.br" class="">marcelofilho@id.uff.br</a>> a écrit :</div><br class="Apple-interchange-newline"><div class=""><meta http-equiv="Content-Type" content="text/html; charset=utf-8" class=""><div dir="ltr" class=""><div class="gmail_default" style="font-size:small">Dear all,</div><div class="gmail_default" style="font-size:small"><br class=""></div><div class="gmail_default" style="font-size:small">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.</div><div class="gmail_default" style="font-size:small"><br class=""></div><div class="gmail_default" style="font-size:small">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 (<a href="https://doi.org/10.1016/j.ensm.2021.08.005" class="">https://doi.org/10.1016/j.ensm.2021.08.005</a>). I have to say that none of the work I've seen so far shows the number of k-points used in their simulations.</div><div class="gmail_default" style="font-size:small"><br class=""></div><div class="gmail_default" style="font-size:small">Here is a copy of the input parameters:</div><div class="gmail_default" style="font-size:small"><i class=""><font color="#0000ff" class="">&control<br class=""> calculation = 'relax' ,<br class=""> restart_mode = 'from_scratch' ,<br class=""> wf_collect = .true. ,<br class=""> outdir = './' ,<br class=""> wfcdir = './' ,<br class=""> pseudo_dir = '../../pseudos' ,<br class=""> prefix = 'NMC_ferr' ,<br class=""> verbosity = 'high' ,<br class=""> tprnfor = .true. ,<br class=""> tstress = .true. ,<br class=""> forc_conv_thr = 1.0D-4 ,<br class=""> etot_conv_thr = 5.0D-7 ,<br class=""> nstep = 300 ,<br class=""> dt = 10.d0 ,<br class="">/<br class="">&system<br class=""> ibrav = 0<br class=""> nat = 144,<br class=""> ntyp = 5,<br class=""> ecutwfc = 38.25<br class=""> nbnd = 700,<br class=""> input_dft = 'pbe',<br class=""> vdw_corr = 'grimme-d3',<br class=""> ! lda_plus_u = .TRUE.,<br class=""> ! lda_plus_u_kind = 0,<br class=""> ! Hubbard_U(2) = 5.96,<br class=""> ! Hubbard_U(3) = 5.96,<br class=""> ! Hubbard_U(4) = 5.00,<br class=""> ! Hubbard_U(5) = 5.00,<br class=""> ! Hubbard_U(6) = 5.10,<br class=""> ! Hubbard_U(7) = 5.10,<br class=""> ! U_projection_type = 'atomic',<br class=""> occupations = 'smearing',<br class=""> smearing = 'mp',<br class=""> degauss = 0.015,<br class=""> ! nspin = 2,<br class=""> ! starting_magnetization(2) = 2.25,<br class=""> ! starting_magnetization(3) = 2.25,<br class=""> ! starting_magnetization(4) = 2.25,<br class=""> ! starting_magnetization(5) = 2.25,<br class=""> ! starting_magnetization(6) = 2.25,<br class=""> ! starting_magnetization(7) = 2.25,<br class=""> ! starting_magnetization(1) = 0.6,<br class=""> ! starting_magnetization(8) = 0.6<br class="">/<br class="">&electrons<br class=""> electron_maxstep = 600,<br class=""> conv_thr = 1.D-5 ,<br class=""> startingwfc = 'atomic+random' ,<br class=""> mixing_mode = 'local-TF',<br class=""> mixing_beta = 0.1D0 ,<br class=""> mixing_ndim = 8,<br class=""> diagonalization = 'david' ,<br class="">/<br class="">&ions<br class=""> ion_dynamics = 'bfgs' ,<br class=""> ion_positions = 'default' ,<br class=""> pot_extrapolation = 'second_order' ,<br class=""> wfc_extrapolation = 'second_order' ,<br class=""> upscale = 100 ,<br class="">/<br class="">&cell<br class=""> press = 0.0,<br class=""> cell_dynamics = 'bfgs' ,<br class=""> cell_dofree = 'all' ,<br class="">/<br class="">ATOMIC_SPECIES<br class="">Li 6.94 Li.pbe-s-kjpaw_psl.1.0.0.UPF<br class="">Ni 58.693 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF<br class="">Co 58.933 Co.pbe-spn-kjpaw_psl.0.3.1.UPF<br class="">Mn 59.938 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br class="">O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF<br class="">ATOMIC_POSITIONS { angstrom }<br class="">Li 0.00000000 3.46692995 1.99177730<br class="">O 0.00000000 1.73319372 0.98867906<br class="">O 1.50092064 4.33463450 0.98897772<br class="">O 0.00000000 3.46781950 4.93425367<br class="">O 0.00000000 0.00036671 2.96115442<br class="">Ni 0.00000000 0.00000000 0.00000000<br class="">Li 1.50092064 0.86914534 1.99317659<br class="">Ni 1.50092064 2.60039542 -0.00008728<br class="">O 1.50092064 2.60119919 2.96118098<br class="">Li 0.00000000 0.00033256 5.91742907<br class="">O 1.50092064 0.86689659 4.93424783<br class="">Co 0.00000000 1.73415774 3.94807870<br class="">Li 1.50092064 2.60072798 5.91734178<br class="">O 0.00000000 1.73363647 6.90042989<br class="">O 0.00000000 0.00029840 8.87370371<br class="">Ni 1.50092064 4.33439558 3.94747746<br class="">Li 0.00000000 1.73452601 9.84290626<br class="">O 1.50092064 2.60025677 8.87350259<br class="">O 1.50092064 4.33455937 6.90043573<br class="">Ni 0.00000000 3.46729823 7.88660487<br class="">Li 1.50092064 4.33231062 9.84150698<br class="">O 0.00000000 3.46826225 10.84600450<br class="">Ni 1.50092064 0.86706038 7.88720611<br class="">O 1.50092064 0.86682146 10.84570585<br class="">Li 3.00184216 3.46692995 1.99177730<br class="">O 3.00184216 1.73319372 0.98867906<br class="">O 4.50276279 4.33463450 0.98897772<br class="">O 3.00184216 3.46781950 4.93425367<br class="">O 3.00184216 0.00036671 2.96115442<br class="">Mn 3.00184216 0.00000000 0.00000000<br class="">Li 4.50276279 0.86914534 1.99317659<br class="">Ni 4.50276279 2.60039542 -0.00008728<br class="">O 4.50276279 2.60119919 2.96118098<br class="">Li 3.00184216 0.00033256 5.91742907<br class="">O 4.50276279 0.86689659 4.93424783<br class="">Ni 3.00184216 1.73415774 3.94807870<br class="">Li 4.50276279 2.60072798 5.91734178<br class="">O 3.00184216 1.73363647 6.90042989<br class="">O 3.00184216 0.00029840 8.87370371<br class="">Ni 4.50276279 4.33439558 3.94747746<br class="">Li 3.00184216 1.73452601 9.84290626<br class="">O 4.50276279 2.60025677 8.87350259<br class="">O 4.50276279 4.33455937 6.90043573<br class="">Ni 3.00184216 3.46729823 7.88660487<br class="">Li 4.50276279 4.33231062 9.84150698<br class="">O 3.00184216 3.46826225 10.84600450<br class="">Mn 4.50276279 0.86706038 7.88720611<br class="">O 4.50276279 0.86682146 10.84570585<br class="">Li 6.00368431 3.46692995 1.99177730<br class="">O 6.00368431 1.73319372 0.98867906<br class="">O 7.50460495 4.33463450 0.98897772<br class="">O 6.00368431 3.46781950 4.93425367<br class="">O 6.00368431 0.00036671 2.96115442<br class="">Ni 6.00368431 0.00000000 0.00000000<br class="">Li 7.50460495 0.86914534 1.99317659<br class="">Ni 7.50460495 2.60039542 -0.00008728<br class="">O 7.50460495 2.60119919 2.96118098<br class="">Li 6.00368431 0.00033256 5.91742907<br class="">O 7.50460495 0.86689659 4.93424783<br class="">Ni 6.00368431 1.73415774 3.94807870<br class="">Li 7.50460495 2.60072798 5.91734178<br class="">O 6.00368431 1.73363647 6.90042989<br class="">O 6.00368431 0.00029840 8.87370371<br class="">Ni 7.50460495 4.33439558 3.94747746<br class="">Li 6.00368431 1.73452601 9.84290626<br class="">O 7.50460495 2.60025677 8.87350259<br class="">O 7.50460495 4.33455937 6.90043573<br class="">Ni 6.00368431 3.46729823 7.88660487<br class="">Li 7.50460495 4.33231062 9.84150698<br class="">O 6.00368431 3.46826225 10.84600450<br class="">Ni 7.50460495 0.86706038 7.88720611<br class="">O 7.50460495 0.86682146 10.84570585<br class="">Li 0.00000000 8.66772001 1.99160133<br class="">O 0.00000000 6.93398378 0.98850310<br class="">O 1.50092064 9.53542456 0.98880175<br class="">O 0.00000000 8.66860956 4.93407770<br class="">O 0.00000000 5.20115678 2.96097846<br class="">Ni 0.00000000 5.20079006 -0.00017597<br class="">Li 1.50092064 6.06993540 1.99300062<br class="">Ni 1.50092064 7.80118548 -0.00026325<br class="">O 1.50092064 7.80198925 2.96100501<br class="">Li 0.00000000 5.20112262 5.91725310<br class="">O 1.50092064 6.06768665 4.93407186<br class="">Ni 0.00000000 6.93494780 3.94790273<br class="">Li 1.50092064 7.80151804 5.91716582<br class="">O 0.00000000 6.93442653 6.90025393<br class="">O 0.00000000 5.20108846 8.87352774<br class="">Ni 1.50092064 9.53518564 3.94730149<br class="">Li 0.00000000 6.93531608 9.84273030<br class="">O 1.50092064 7.80104683 8.87332662<br class="">O 1.50092064 9.53534943 6.90025977<br class="">Ni 0.00000000 8.66808829 7.88642890<br class="">Li 1.50092064 9.53310068 9.84133101<br class="">O 0.00000000 8.66905231 10.84582853<br class="">Ni 1.50092064 6.06785044 7.88703014<br class="">O 1.50092064 6.06761152 10.84552988<br class="">Li 3.00184216 8.66772001 1.99160133<br class="">O 3.00184216 6.93398378 0.98850310<br class="">O 4.50276279 9.53542456 0.98880175<br class="">O 3.00184216 8.66860956 4.93407770<br class="">O 3.00184216 5.20115678 2.96097846<br class="">Ni 3.00184216 5.20079006 -0.00017597<br class="">Li 4.50276279 6.06993540 1.99300062<br class="">Ni 4.50276279 7.80118548 -0.00026325<br class="">O 4.50276279 7.80198925 2.96100501<br class="">Li 3.00184216 5.20112262 5.91725310<br class="">O 4.50276279 6.06768665 4.93407186<br class="">Mn 3.00184216 6.93494780 3.94790273<br class="">Li 4.50276279 7.80151804 5.91716582<br class="">O 3.00184216 6.93442653 6.90025393<br class="">O 3.00184216 5.20108846 8.87352774<br class="">Ni 4.50276279 9.53518564 3.94730149<br class="">Li 3.00184216 6.93531608 9.84273030<br class="">O 4.50276279 7.80104683 8.87332662<br class="">O 4.50276279 9.53534943 6.90025977<br class="">Ni 3.00184216 8.66808829 7.88642890<br class="">Li 4.50276279 9.53310068 9.84133101<br class="">O 3.00184216 8.66905231 10.84582853<br class="">Mn 4.50276279 6.06785044 7.88703014<br class="">O 4.50276279 6.06761152 10.84552988<br class="">Li 6.00368431 8.66772001 1.99160133<br class="">O 6.00368431 6.93398378 0.98850310<br class="">O 7.50460495 9.53542456 0.98880175<br class="">O 6.00368431 8.66860956 4.93407770<br class="">O 6.00368431 5.20115678 2.96097846<br class="">Ni 6.00368431 5.20079006 -0.00017597<br class="">Li 7.50460495 6.06993540 1.99300062<br class="">Ni 7.50460495 7.80118548 -0.00026325<br class="">O 7.50460495 7.80198925 2.96100501<br class="">Li 6.00368431 5.20112262 5.91725310<br class="">O 7.50460495 6.06768665 4.93407186<br class="">Ni 6.00368431 6.93494780 3.94790273<br class="">Li 7.50460495 7.80151804 5.91716582<br class="">O 6.00368431 6.93442653 6.90025393<br class="">O 6.00368431 5.20108846 8.87352774<br class="">Co 7.50460495 9.53518564 3.94730149<br class="">Li 6.00368431 6.93531608 9.84273030<br class="">O 7.50460495 7.80104683 8.87332662<br class="">O 7.50460495 9.53534943 6.90025977<br class="">Ni 6.00368431 8.66808829 7.88642890<br class="">Li 7.50460495 9.53310068 9.84133101<br class="">O 6.00368431 8.66905231 10.84582853<br class="">Ni 7.50460495 6.06785044 7.88703014<br class="">O 7.50460495 6.06761152 10.84552988<br class="">K_POINTS automatic<br class="">4 4 2 1 1 1<br class="">!K_POINTS gamma<br class="">CELL_PARAMETERS { angstrom }<br class=""> 8.64550000 0.00000000 0.00000000<br class=""> 0.00000000 8.64550000 0.00000000<br class=""> 0.00000000 0.00000000 14.20700000</font></i></div><div class="gmail_default" style="font-size:small"><br class=""></div><div class="gmail_default" style="font-size:small"><br class=""></div><div class="gmail_default" style="font-size:small">I hope to get any feedback from you and really appreciate it in advance.</div><div class="gmail_default" style="font-size:small"><br class=""></div><div class="gmail_default" style="font-size:small"><br class=""></div><div class="gmail_default" style="font-size:small">Kind regards,</div><div class=""><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr" class=""><font color="#666666" face="monospace" size="1" class="">Marcelo Albuquerque</font></div><div class=""><font color="#666666" face="monospace" size="1" class=""><span class="gmail_default" style="">Postdoc at Angstrom Laboratory</span><span class="gmail_default" style="font-size:small"></span></font></div><div class=""><font color="#666666" face="monospace" size="1" class=""><span class="gmail_default" style="">Department of Chemistry - Structural Chemistry</span></font></div><div class=""><font color="#666666" face="monospace" size="1" class=""><span class="gmail_default" style="">Uppsala University - Sweden</span></font></div><div class=""><span class="gmail_default" style="color:rgb(102,102,102);font-family:monospace"><br class=""></span></div><div class=""><span class="gmail_default" style="color:rgb(102,102,102);font-family:monospace"><br class=""></span></div></div></div></div>
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<div dir="auto" style="caret-color: rgb(0, 0, 0); color: rgb(0, 0, 0); letter-spacing: normal; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; word-spacing: 0px; -webkit-text-stroke-width: 0px; text-decoration: none; word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class=""><div class=""><font face="Brush Script MT" size="4" class="">Pascal Boulet</font></div><div class=""><span style="font-size: 21px; font-family: "Lucida Handwriting";" class="">—</span></div><div class=""><em class="" style="color: rgb(34, 187, 234); font-family: verdana; font-size: 11px; line-height: 22px;">Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY</em></div><div class=""><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">University of Aix-Marseille </span><span class="" style="font-size: 11px; font-family: verdana;">- Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE</span></div><div class="" style="font-family: Tahoma, Verdana, Arial, Helvetica, sans-serif; font-size: 15px; line-height: 22px;"><span class="" style="font-size: 11px; font-family: verdana;">Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50</span></div><div class=""><font face="Verdana" class=""><span style="font-style: normal; font-size: 11px;" class=""><font class=""><span class="" style="line-height: 22px;">Email : </span></font><font color="#22bbea" class=""><span style="line-height: 20px;" class=""><a href="mailto:pascal.boulet@univ-amu.fr" class="">pascal.boulet@univ-amu.fr</a></span></font></span></font></div><div class=""><font color="#22bbea" face="verdana" class=""><br class=""></font></div></div></div><br class="Apple-interchange-newline"><br class="Apple-interchange-newline">
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