<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="">Dear All,<div class=""><br class=""></div><div class="">I have some troubles with a SCF calculation using SOC (QE 6.1).</div><div class="">I have optimised a structure with non-SOC pseudopotentials and now I want to perform a SCF calculation by including SOC to get the electronic band structure. The problem is that the SCF diverges right away as you can see here:</div><div class="">>>>></div><div class=""><div class="">Self-consistent Calculation</div><div class=""><br class=""></div><div class=""> iteration # 1 ecut= 35.00 Ry beta=0.10</div><div class=""> Davidson diagonalization with overlap</div><div class=""> ethr = 1.00E-05, avg # of iterations = 14.2</div><div class=""><br class=""></div><div class=""> negative rho (up, down): 8.197E+02 0.000E+00</div><div class=""><br class=""></div><div class=""> total cpu time spent up to now is 2293.7 secs</div><div class=""><br class=""></div><div class=""> total energy = -16093.90449193 Ry</div><div class=""> Harris-Foulkes estimate = -18277.15379034 Ry</div><div class=""> estimated scf accuracy < 5077678.52441197 Ry</div><div class=""><br class=""></div><div class=""> iteration # 2 ecut= 35.00 Ry beta=0.10</div><div class=""> Davidson diagonalization with overlap</div><div class=""> ethr = 1.00E-02, avg # of iterations = 5.0</div><div class=""><br class=""></div><div class=""> negative rho (up, down): 2.677E+03 0.000E+00</div><div class=""><br class=""></div><div class=""> total cpu time spent up to now is 3119.6 secs</div><div class=""><br class=""></div><div class=""> total energy = 79024.56634461 Ry</div><div class=""> Harris-Foulkes estimate = -17101.52000727 Ry</div><div class=""> estimated scf accuracy < 4036754.22296032 Ry</div><div class=""><br class=""></div><div class=""> iteration # 3 ecut= 35.00 Ry beta=0.10</div><div class=""> Davidson diagonalization with overlap</div><div class=""> ethr = 1.00E-02, avg # of iterations = 6.0</div><div class=""><br class=""></div><div class=""> negative rho (up, down): 2.815E+03 0.000E+00</div><div class=""><br class=""></div><div class=""> total cpu time spent up to now is 4658.4 secs</div><div class=""><br class=""></div><div class=""> total energy = 132135.46722241 Ry</div></div><div class=""><div class=""> Harris-Foulkes estimate = -142275.32127673 Ry</div><div class=""> estimated scf accuracy < 6116470.38137350 Ry</div></div><div class=""><<<<<</div><div class=""> </div><div class="">I am using PAW pseudopotentials (Ba, Rh, Ge and S) from the PSL library. The cg diagonalisation does not solve the problem. </div><div class=""><br class=""></div><div class="">Here is a piece of the input file:</div><div class=""><div class="">&CONTROL</div><div class=""> calculation ='nscf',</div><div class=""> nstep = 300,</div><div class=""> etot_conv_thr = 1.d-7,</div><div class=""> forc_conv_thr = 1.d-4,</div><div class=""> wfcdir = './WFC' ,</div><div class=""> prefix = 'STe_nscf_LS',</div><div class=""> pseudo_dir = '/scratch/cnt0022/pmc6881/paboulet/pseudo/',</div><div class=""> verbosity = 'high',</div><div class=""> restart_mode = 'restart',</div><div class=""> wf_collect = .true.,</div><div class=""> disk_io = 'high',</div><div class="">/</div><div class="">&SYSTEM</div><div class="">! celldm(1) = 1.0,</div><div class=""> nat = 52,</div><div class=""> ntyp = 5,</div><div class=""> ibrav = 0,</div><div class=""> ecutwfc = 35.d0,</div><div class=""> ecutrho = 350.d0,</div><div class=""> occupations = 'fixed',</div><div class=""> nbnd = 630,</div><div class=""> lspinorb = .true.,</div><div class=""> noncolin = .true.,</div><div class=""> nr1 = 72, nr2 = 72, nr3 = 360,</div><div class="">/</div></div><div class=""><div class="">&ELECTRONS</div><div class=""> electron_maxstep = 200,</div><div class=""> conv_thr = 1.d-10,</div><div class=""> mixing_beta = 0.2d0,</div><div class=""> diagonalization = 'david',</div><div class="">/</div><div class=""><br class=""></div><div class=""><div class="">K_POINTS automatic</div><div class="">16 16 8 0 0 0</div><div class=""><br class=""></div><div class=""><div class="">ATOMIC_SPECIES</div><div class="">Ba 137.3270 Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF,</div><div class="">Rh 102.9055 Rh.rel-pbe-spn-kjpaw_psl.1.0.0.UPF,</div><div class="">Ge 72.6400 Ge.rel-pbe-dn-kjpaw_psl.1.0.0.UPF,</div><div class="">S 32.0650 S.rel-pbe-nl-kjpaw_psl.1.0.0.UPF,</div><div class="">Te 127.6000 Te.rel-pbe-dn-kjpaw_psl.0.2.2.UPF</div></div><div class=""><br class=""></div><div class="">etc…</div><div class=""><br class=""></div><div class=""><br class=""></div></div></div><div class="">Do you have a special recipe for this type of calculation?</div><div class=""><br class=""></div><div class="">Thank you,</div><div class="">Best regards</div><div class=""><br class=""></div><div class="">
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