# Isolated Li atom. Spin-polarized, collinear.(based on v5/t31) ndtset 3 nband1 2 nband2 2 2 nband3 2 2 nsppol1 1 nsppol2 2 nsppol3 2 nspden1 1 nspden2 2 nspden3 2 nspinor 1 occopt 2 occ1 2 1 occ2 1 1 #spin-up 1 0 #spin-down occ3 1 1 #spin-up 1 0 #spin-down # Test output of elf # (test 1: no spin. Give total ELF with 1rst equation) # (test 2: spin-polarized, collinear. Give spin-up and spin-down ELF, and also total ELF with 1rst equation) # (test 3: spin-polarized, collinear. Give spin-up and spin-down ELF, and also total ELF with 2nd equation) prtelf1 1 prtelf2 1 prtelf3 2 # Common data acell 3*10 xred 3*0.0 kptopt 0 ntypat 1 znucl 3 natom 1 typat 1 spinat1 0 0 0 spinat2 0 0 3 spinat3 0 0 3 so_psp 0 ecut 10 #This parameter is of course for testing purposes only (100 could be a good value in real case) nstep 20 toldfe 1.0d-7 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t50.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% psp_files = 03li.pspfhi #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Lithium atom, isolated, in a supercell. #%% Test all current ELF output in different cases #%% - no spin #%% - spin-polarized collinear (nspinor=1, nspden=2, nsppol=2, no spin-orbit) #%% Both with fixed occupation numbers. #%%