Dear Marko and Thomas, I ran the tests you suggested, the problem comes from the Rh relativistic pseudopotential. The others are okay, even with the occupations fixed (there is a large gap anyway).
I may try the older psp of Rh available in the pslibrary, or do you have other suggestion(s)? Thank you Best regards Pascal 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]> > Le 19 déc. 2019 à 20:53, Mladenovic Marko <[email protected]> a écrit : > > I would also try non-fixed occupancies and different pseudopotentials (in > line to what Thomas proposed). > > Marko > ________________________________ > From: users <[email protected] > <mailto:[email protected]>> on behalf of Dr. Thomas > Brumme <[email protected] <mailto:[email protected]>> > Sent: Thursday, December 19, 2019 7:03:25 PM > To: [email protected] <mailto:[email protected]>; > [email protected] <mailto:[email protected]> > Subject: Re: [QE-users] Problem with SCF including spin-orbit coupling > > Dear Pascal, > > If the non-SOC calculation converged, try to replace sthe pseudos one > by one with the relativistic ones - I know for example that the > relativistic tungsten potential of the PS library had (has?) some > problems. You could have the same problem. If it is a specific pseudo > we can try to change/improve it ;) > > Thomas > > Zitat von pboulet <[email protected] > <mailto:[email protected]>>: > >> 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] <mailto:[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] >>> <mailto:[email protected]>> on behalf of >>> pboulet <[email protected] <mailto:[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]> >>> <mailto:[email protected] <mailto:[email protected]>> >>> >>> >>> >>> >>> >>> >>> >>> _______________________________________________ >>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso >>> <http://www.max-centre.eu/quantum-espresso><http://www.max-centre.eu/quantum-espresso >>> <http://www.max-centre.eu/quantum-espresso>>) >>> users mailing list [email protected] >>> https://lists.quantum-espresso.org/mailman/listinfo/users > > > -- > Dr. rer. nat. Thomas Brumme > Wilhelm-Ostwald-Institute for Physical and Theoretical Chemistry > Leipzig University > Phillipp-Rosenthal-Strasse 31 > 04103 Leipzig > Tel: +49 (0)341 97 36456 > email: [email protected] > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > <http://www.max-centre.eu/quantum-espresso><http://www.max-centre.eu/quantum-espresso > <http://www.max-centre.eu/quantum-espresso>>) > users mailing list [email protected] > <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users> > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso > <http://www.max-centre.eu/quantum-espresso>) > users mailing list [email protected] > <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users>
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