On Mon, Aug 27, 2018 at 3:13 PM, Hüsnü Kara <husnuk...@konya.edu.tr> wrote:
> .. ..... *.rel-pbe-spn-rrkjus_psl.1.0.0.UPF > .. ..... *.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF > .. ..... *.rel-pbe-spn-rrkjus_psl.1.0.0.UPF > .. ..... *.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF > all these are fully relativistic pseudopotentials, suitable for spin-orbit calculations ... FR-PP please use lspinorb=.true. > ... so you get the above message. Use PP's without "rel" in the name for "normal" calculations, without relativistic effects Paolo Best Regards, > > ----- Orijinal Mesaj ----- > Kimden: "Hüsnü Kara" <husnuk...@konya.edu.tr> > Kime: "Quantum Espresso" <users@lists.quantum-espresso.org> > Gönderilenler: 27 Ağustos Pazartesi 2018 15:43:20 > Konu: Re: [QE-users] Spin-polarized scf calculation without > spin-orbit contribution > > Dear Rebeza and Hüseyin, > > My first e-mail was mistake that there were no lines like following. > > noncolin = .true > lspinorb = .true > > The code advices me to add these two lines. > > Best Regards, > > ----- Orijinal Mesaj ----- > Kimden: "Arles V. Gil Rebaza" <arvi...@gmail.com> > Kime: "Quantum Espresso" <users@lists.quantum-espresso.org> > Gönderilenler: 27 Ağustos Pazartesi 2018 15:34:02 > Konu: Re: [QE-users] Spin-polarized scf calculation without spin-orbit > contribution > > Dear if you are performing non-colinear calculation (noncolin = .true.), > you must use SO coupling and the tag nspin=4. > > Best > > Arles V. Gil Rebaza > Instituto de Física La Plata > Argentina > > 2018-08-27 9:22 GMT-03:00 Hüsnü Kara < [ mailto:husnuk...@konya.edu.tr | > husnuk...@konya.edu.tr ] > : > > > Dear All, > > I want to make the scf calculation which is spin-polarized without > spin-orbit contribution. > > When I try it like following: > > &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& > &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& > &control > calculation = 'scf' > pseudo_dir = '/truba/home/.../qe-6.0/pseudo/' > / > &system > ibrav = 0 > nat = 128 > ntyp = 4 > starting_magnetization(1) = 1 > starting_magnetization(2) = 1 > starting_magnetization(3) = 1 > starting_magnetization(4) = 1 > nspin = 2 > occupations = 'smearing' > smearing = 'gaussian' > degauss = 0.01 > ecutwfc = 300.0 > noncolin = .true > lspinorb = .true > / > &electrons > diagonalization = 'david' > conv_thr = 1.0d-4 > / > K_POINTS automatic > 1 1 1 1 1 1 > CELL_PARAMETERS bohr > ...... ...... > ATOMIC_SPECIES > ...... ...... > ATOMIC_POSITIONS crystal > ...... ...... > > &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& > &&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&&& > > The code gives error and enforces me to make the scf calculation with > spin-orbit coupling. > > Please could you help me? > > Best Regards, > > > > > > _______________________________________________ > users mailing list > [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso. > org ] > [ https://lists.quantum-espresso.org/mailman/listinfo/users | > https://lists.quantum-espresso.org/mailman/listinfo/users ] > > > > -- > Arles V. > > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > _______________________________________________ > users mailing list > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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