# Pt (fcc): # GS calculation with spin-orbit pseudopotentials. ndtset 2 nspinor1 2 spnorbscl1 0.99999999 # This is just to test this variable with NC pseudos # This is almost equivalent to the default behaviour. nspinor2 1 nsppol2 2 prtdos1 5 # Spin-resolved DOS. prtdos2 4 # DOS with gaussian method. FIXME: This part is buggy # Dataset 1: self-consistent ground state calculation kptopt 1 nband 30 ngkpt 4 4 4 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 ecut 20.0 tolvrs 1.0d-10 occopt 3 tsmear 0.01 # common input data acell 3*7.41 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 natom 1 ntypat 1 typat 1 xred 0.0 0.0 0.0 znucl 78 pp_dirpath "$ABI_PSPDIR" pseudos "Pt-sp_r.psp8" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t17.abo, tolnlines=0, tolabs=0.000e+00, tolrel=0.000e+00; #%% t17o_DS1_DOS , tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options=-ridiculous; #####%% t17o_DS2_DOS_AT0001, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options=-ridiculous; #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = psp8, SOC #%% description = #%% Test of the extension of the pspcod=8 input format to include #%% spin-orbit coupling with multiple non-local projectors and pseudized valence charge density #%% The relativistic extension is documented in the code package. #%% The Pt 5s and 5p semi-cores are treated as valence. #%% A complete description of the input format is avaiable in doc/psp_infos/psp8_info.txt. #%% topics = ElecDOS #%%