Dear Paolo and Others, Thank you very much,
Best Regards, ----- Orijinal Mesaj ----- Kimden: "Paolo Giannozzi" <p.gianno...@gmail.com> Kime: "Quantum Espresso" <users@lists.quantum-espresso.org> Gönderilenler: 27 Ağustos Pazartesi 2018 16:23:16 Konu: Re: [QE-users] Spin-polarized scf calculation without spin-orbit contribution On Mon, Aug 27, 2018 at 3:13 PM, Hüsnü Kara < [ mailto:husnuk...@konya.edu.tr | 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" < [ mailto:husnuk...@konya.edu.tr | husnuk...@konya.edu.tr ] > Kime: "Quantum Espresso" < [ mailto:users@lists.quantum-espresso.org | 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" < [ mailto:arvi...@gmail.com | arvi...@gmail.com ] > Kime: "Quantum Espresso" < [ mailto:users@lists.quantum-espresso.org | 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: [ mailto:husnuk...@konya.edu.tr | husnuk...@konya.edu.tr ] | [ 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: [ mailto:users@lists.quantum-espresso.org | users@lists.quantum-espresso.org ] | [ 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 ] | [ https://lists.quantum-espresso.org/mailman/listinfo/users | https://lists.quantum-espresso.org/mailman/listinfo/users ] ] -- Arles V. _______________________________________________ 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 ] _______________________________________________ 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 ] _______________________________________________ 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 ] -- 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 _______________________________________________ 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