ndtset 2 nspden 4 nspinor 2 pawspnorb 1 # spin-orbit, non-collinear magnetism paral_kgb 1 iomode 1 # enforce MPI-IO for the time being because netcdf with MPI-IO # does not support npspinor = 2. prtdos 3 # Compute PJDOS prtpot 1 prtvha 1 prtvpsp 1 prtvclmb 1 prtvhxc 1 prtvxc 1 nband 50 # === Dataset 1 npkpt1 2 npfft1 2 npspinor1 1 # npband 2 # === Dataset 2 npkpt2 1 npfft2 2 npspinor2 2 # npband 2 getwfk2 -1 # === Structure and cell acell 3*5.6533 angstrom # expt value rprim 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0 natom 2 ntypat 2 typat 1 2 znucl 31 33 xred 3*0 3*1/4 # === SCF cycle options nstep 20 tolvrs 1.d-7 ecut 5. pawecutdg 10. diemac 8.0 # === K-points and syms kptopt 4 kptrlatt 2 2 -2 -2 2 -2 -2 2 2 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% exclude_hosts = nag@abiref #%% [files] #%% psp_files = 31Ga_LDA_abinit, 33As_LDA_abinit #%% [paral_info] #%% nprocs_to_test = 4 #%% max_nprocs = 4 #%% [NCPU_4] #%% files_to_test = #%% t28_MPI4.out, tolnlines=100, tolabs=7.5e-4, tolrel=0.3; #%% t28_MPI4o_DS1_DOS_TOTAL, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous; #%% t28_MPI4o_DS1_DOS_AT0001, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous; #%% t28_MPI4o_DS2_DOS_AT0001, tolnlines=50, tolabs=0.05, tolrel=0.01, fld_options = -ridiculous; #%% [extra_info] #%% keywords = PAW #%% authors = M. Giantomassi #%% description = #%% GaAs with PAW and spin-orbit coupling. 2x2x2 K grid; low cut-off for test #%% Test paral_kgb==1 with MPI-FFT/spinor parallelization, the IO of the WFK file, #%% the output of potential files and the calculation of PJDOS in parallel #%% (PW term + on-site contributions) #%%