Hello Marko, Thank you for your prompt response.
I copy-pasted the wrong input file. The right one is a SCF one (the nscf should be subsequent to scf): &CONTROL calculation ='scf', nstep = 200, etot_conv_thr = 1.d-7, ! forc_conv_thr = 1.d-4, wfcdir = './WFC' , ! tstress = .true., prefix = 'STe_scf_LS', pseudo_dir = '/scratch/cnt0022/pmc6881/paboulet/pseudo/', verbosity = 'high', restart_mode = ‘from_scratch', wf_collect = .true., disk_io = 'high', The rest is the same as in my previous email, except for the k-points: 12x12x4 1 1 1, as in the non-SO optimisation. Pascal > Le 19 déc. 2019 à 17:42, Mladenovic Marko <[email protected]> a écrit : > > 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]> > > > > > > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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