<div dir="ltr">Dear users,<br>I have done a spin-polarized calculation for doped graphene nanomesh, but when I have tried to add the spin-orbit coupling, the convergence for relax-calculation did not achieve after 100 iterations. I have not changed anything in the input file except the PPs and nspin, also I have added noncolin and lspinorb into the input file.<div><br></div><div>Input file,</div><div><br></div><div>&CONTROL<br>                 calculation = 'relax' ,<br>                 restart_mode = 'from_scratch' ,<br>                 pseudo_dir = '/psudo' ,<br>                 outdir = '/tmp', <br>                 prefix= '',<br>                 tstress = .true. ,<br>                 tprnfor = .true. ,<br>                forc_conv_thr = 1.00e-03,<br>                      wf_collect=.true.,<br>                 nstep = 200,<br>               max_seconds = 65000 ,<br>                        <br>                verbosity = 'high' ,<br><br>/<br>&SYSTEM<br>                       ibrav = 0,<br>                   celldm(1) = 27.89615,<br>                         nat = 66,<br>                        ntyp = 3,<br>                        nspin=4,<br>                     starting_magnetization(1)= 0.5,<br>                     noncolin= .true. ,<br>                     lspinorb= .true. ,<br>                     ecutwfc = 60.0 ,<br>                     ecutrho = 600.0 ,<br>                        nbnd = 280,<br>                 occupations = 'smearing' ,<br>                     degauss = 0.002 ,<br>                    smearing = 'fermi-dirac' ,<br>/<br>&ELECTRONS<br>                    conv_thr = 1.0e-9 ,<br>                 mixing_mode = 'local-TF' ,<br>                 mixing_beta = 0.2 ,<br>             diagonalization = 'david' , <br><br>/<br>&IONS<br>     ion_dynamics      = 'damp',<br>     pot_extrapolation = 'second_order',<br>     wfc_extrapolation = 'second_order',  <br><br>/<br>CELL_PARAMETERS<br>     0.8660254037844386   -0.5      0.000000000 <br>     0.8660254037844386    0.5      0.000000000 <br>     0.000000000            0.000000000    1.05<br><br>ATOMIC_SPECIES<br>  Sc     44.955912     Sc.rel-pbe-spn-kjpaw_psl.1.0.0.UPF<br>  C     12.01070       C.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>  N     14.0067        N.rel-pbe-n-kjpaw_psl.1.0.0.UPF<br>  <br>ATOMIC_POSITIONS (angstrom)<br>   Sc         -0.01172422        -0.00229281          1.57124774<br>   C          1.40619419         -0.00231833          1.57398292<br>   C          2.11189463         -1.25230193          1.57415806<br>   C          2.11211866          1.24751828          1.57385102<br>   C          3.54724982         -1.23888973          1.57401669<br>   C          3.54741847          1.23404436          1.57384665<br>   C          4.25567319         -2.46715404          1.57131900<br>   C          4.27630343         -0.00242496          1.57381525<br>   C          4.25634189          2.46202282          1.57127435<br>   C          5.69899295         -2.44679380          1.57112957<br>   C          5.70292486         -0.00267281          1.57434841<br>   C          5.69977245          2.44143906          1.57146618<br>   C          6.41091214         -3.67964743          1.57134275<br>   C          6.45298022         -1.22842570          1.57600295<br>   C          6.45359673          1.22275074          1.57625859<br>   C          6.41140618          3.67441934          1.57168854<br>   C          7.84319375         -3.63598265          1.57609072<br>   C          7.90378882         -1.17051664          1.58989905<br>   C          7.90434471          1.16424864          1.59009945<br>   C          7.84356954          3.63046015          1.57614348<br>   C          8.52976057         -4.89815882          1.57457762<br>   C          8.61885920         -2.40868085          1.58989610<br>   C          8.61896606          2.40284409          1.58999518<br>   C          8.52952601          4.89308832          1.57430173<br>   C          9.96634806         -4.86044795          1.57622484<br>   N          8.62224356         -0.00352569          1.60945848<br>   C          9.96605819          4.85586816          1.57578444<br>   C         10.64456300         -6.12274136          1.57116181<br>   C         10.64121306         -3.57475321          1.59016962<br>   N          9.98894892         -2.36900225          1.60966830<br>   N          9.98899376          2.36357974          1.60986006<br>   C         10.64083251          3.56996111          1.58988193<br>   C         10.64442875          6.11821000          1.57103463<br>   C         12.06822408         -6.12316248          1.57119417<br>   C         12.06814092          6.11860928          1.57144495<br>   C         12.07125142         -3.57549776          1.59007931<br>   N         12.72214780         -2.36949512          1.60934497<br>   N         12.72146699          2.36452513          1.60849696<br>   C         12.07102429          3.57096840          1.58990576<br>   C         12.74630267         -4.86100258          1.57620788<br>   C         12.74627243          4.85657646          1.57654720<br>   N         14.08808356         -0.00301900          1.60631823<br>   C         14.18270337         -4.89828823          1.57450407<br>   C         14.09265959         -2.40804734          1.58964259<br>   C         14.09212656          2.40299113          1.58947051<br>   C         14.18257631          4.89339321          1.57486167<br>   C         14.86864507         -3.63561595          1.57632099<br>   C         14.86825362          3.63063195          1.57651482<br>   C         14.80809766         -1.16968100          1.58839124<br>   C         14.80728368          1.16430945          1.58835638<br>   C         16.30097232         -3.67902282          1.57153397<br>   C         16.25929249         -1.22777935          1.57556833<br>   C         16.25865317          1.22250564          1.57546209<br>   C         16.30042857          3.67395480          1.57154906<br>   C         17.01314415         -2.44616926          1.57172504<br>   C         17.00956055         -0.00250377          1.57399870<br>   C         17.01244936          2.44090986          1.57154045<br>   C         18.45670005         -2.46641261          1.57194370<br>   C         18.45608798          2.46154984          1.57171898<br>   C         18.43623296         -0.00234742          1.57429762<br>   C         19.16582548         -1.23855761          1.57455791<br>   C         19.16568451          1.23394473          1.57446677<br>   C         20.60119317         -1.25205088          1.57419693<br>   C         20.60101196          1.24723637          1.57429256<br>   C         21.30718967         -0.00229704          1.57414896<br>   C         22.72509988         -0.00217042          1.57107333<br>K_POINTS automatic                                 <br>  1  1  1   0 0  0  </div><div><br></div><div>I will appreciate any help.</div><div>Regards, <br></div><div>Reem<br></div><div><br></div></div>