Hello Pascal,
it seems that you are performing a non-scf calculation (calculation ='nscf') and you are restarting an other calculation (restart_mode = 'restart'). Is this what you want? Best, Marko ________________________________ From: users <[email protected]> on behalf of pboulet <[email protected]> Sent: Thursday, December 19, 2019 5:03:40 PM To: Quantum Espresso users Forum Subject: [QE-users] Problem with SCF including spin-orbit coupling Dear All, I have some troubles with a SCF calculation using SOC (QE 6.1). 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: >>>> Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 14.2 negative rho (up, down): 8.197E+02 0.000E+00 total cpu time spent up to now is 2293.7 secs total energy = -16093.90449193 Ry Harris-Foulkes estimate = -18277.15379034 Ry estimated scf accuracy < 5077678.52441197 Ry iteration # 2 ecut= 35.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 negative rho (up, down): 2.677E+03 0.000E+00 total cpu time spent up to now is 3119.6 secs total energy = 79024.56634461 Ry Harris-Foulkes estimate = -17101.52000727 Ry estimated scf accuracy < 4036754.22296032 Ry iteration # 3 ecut= 35.00 Ry beta=0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 negative rho (up, down): 2.815E+03 0.000E+00 total cpu time spent up to now is 4658.4 secs total energy = 132135.46722241 Ry Harris-Foulkes estimate = -142275.32127673 Ry estimated scf accuracy < 6116470.38137350 Ry <<<<< I am using PAW pseudopotentials (Ba, Rh, Ge and S) from the PSL library. The cg diagonalisation does not solve the problem. Here is a piece of the input file: &CONTROL calculation ='nscf', nstep = 300, etot_conv_thr = 1.d-7, forc_conv_thr = 1.d-4, wfcdir = './WFC' , prefix = 'STe_nscf_LS', pseudo_dir = '/scratch/cnt0022/pmc6881/paboulet/pseudo/', verbosity = 'high', restart_mode = 'restart', wf_collect = .true., disk_io = 'high', / &SYSTEM ! celldm(1) = 1.0, nat = 52, ntyp = 5, ibrav = 0, ecutwfc = 35.d0, ecutrho = 350.d0, occupations = 'fixed', nbnd = 630, lspinorb = .true., noncolin = .true., nr1 = 72, nr2 = 72, nr3 = 360, / &ELECTRONS electron_maxstep = 200, conv_thr = 1.d-10, mixing_beta = 0.2d0, diagonalization = 'david', / K_POINTS automatic 16 16 8 0 0 0 ATOMIC_SPECIES Ba 137.3270 Ba.rel-pbe-spn-kjpaw_psl.1.0.0.UPF, Rh 102.9055 Rh.rel-pbe-spn-kjpaw_psl.1.0.0.UPF, Ge 72.6400 Ge.rel-pbe-dn-kjpaw_psl.1.0.0.UPF, S 32.0650 S.rel-pbe-nl-kjpaw_psl.1.0.0.UPF, Te 127.6000 Te.rel-pbe-dn-kjpaw_psl.0.2.2.UPF etc… Do you have a special recipe for this type of calculation? Thank you, Best regards Pascal Boulet — Professor in computational materials - DEPARTMENT OF CHEMISTRY Aix-Marseille University - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Email : [email protected]<mailto:[email protected]>
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