Dear Hüsnü, If you add "noncolin" and "lspinorb" values as true, you have to use relativistic pseodopotentials and include spin orbit intetaction. I advice you to remove these two ( noncolin and lspinorb) and resubmit again.
27 Ağu 2018 Pzt 15:23 tarihinde Hüsnü Kara <husnuk...@konya.edu.tr> şunu yazdı: > 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 > users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users >
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