# Pt (fcc) band structure with spin-orbit at symmetry points ndtset 2 # Dataset 1 : self-consistent ground state calculation kptopt1 1 nband1 30 ngkpt1 4 4 4 nshiftk1 4 shiftk1 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 prtden1 1 tolvrs1 1.0d-10 # Dataset 2 : the band structure iscf2 -2 getden2 -1 nband2 30 kptopt2 0 nkpt2 3 kpt2 0.0 0.0 0.0 # Gamma point 0.0 0.5 0.5 # X point 0.5 0.5 0.5 # L point tolwfr2 1.0d-10 enunit2 1 # Will output the eigenenergies in eV # common input data acell 3*7.41 ecut 20.0 natom 1 nstep 50 nspinor 2 #added for spin-orbit nsppol 1 #added for spin-orbit nspden 1 #added for spin-orbit ntypat 1 occopt 3 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 tsmear 0.01 typat 1 xred 0.0 0.0 0.0 znucl 78 pp_dirpath "$ABI_PSPDIR" pseudos "78_Pt_r.oncvpsp.psp8" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t07.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = D.R. Hamann #%% keywords = psp8, SOC #%% description = #%% Test of the extension of the pspcod=8 input format to include #%% spin-orbit coupling with multiple non-local projectors. The #%% band structure of fcc Pt is computed at Gamma, X, and L. #%% The pseudopotential used in the test is generated by the open-source #%% ONCVPSP code, which is available at www.mat-simresearch.com, and #%% described in D. R. Hamann, Phys. Rev. B 88, 085177 (2013). #%% The relativistic extension is documented in the code package. #%% The Pt 5s and 5p semi-cores are treated as valence, and the band #%% structure is well-converged at the ecut used in the test (20 Ha). #%% A complete description of the input format is avaiable in #%% doc/psp_infos/psp8_info.txt. #%% topics = spinpolarisation #%%