#O2 in a box. #Tests: #NC implementation with wvl_bigdft_comp =0 #Test: density and potential mixing within the DIIS. #Test parallelism as well. # ndtset 2 #Variables for Wavelets usewvl 1 #Wavelets basis set: wvl_ngauss 1 10 wvl_hgrid 0.4 wvl_frmult 1.0 wvl_crmult 3.0 #Rise it to converge nsym 1 nscforder 14 wvl_nprccg 5 # wvl_bigdft_comp 0 #Follow the ABINIT path #Gamma point nkpt 1 kpt 0.0 0.0 0.0 istwfk 1 #This is mandatory for WVLs # Self-consistent run to get the density #Variables to control convergency: iscf1 17 # Density mixing iscf2 7 # Potential mixing diemix 0.7 nstep 20 nnsclo 3 # Self-consistent run to get the density tolvrs 1.00d-06 amu 1.00 #semiconducting case: nband 7 #important give only occupied bands occopt 0 occ 2 2 2 2 2 1 1 #occupations must be given as well ixc 1 icoulomb 1 #isolated system # O2 in a box acell 16.800000 14.400000 14.400000 rprim 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 natom 2 xcart 7.5567156896E+00 8.7000000000E+00 8.7000000000E+00 9.8432843104E+00 8.7000000000E+00 8.7000000000E+00 ntypat 1 typat 1 1 znucl 8.00 #Minimal test: do not print WFK files etc.. chksymbreak 0 #optforces 0 optstress 0 kptopt 0 prtden 0 prtwf 0 prteig 0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/08o.pspgth" #%% #%% [setup] #%% executable = abinit #%% [files] #%% [paral_info] #%% max_nprocs = 10 #%% nprocs_to_test = 4, 10 #%%[NCPU_4] #%% files_to_test = t01_MPI4.abo, tolnlines = 15, tolabs = 2.0e-6, tolrel = 2.0e-4 #%%[NCPU_10] #%% files_to_test = t01_MPI10.abo, tolnlines = 15, tolabs = 1.100e-7, tolrel = 5.0e-7 #%% [extra_info] #%% authors = T. Rangel, M. Torrent #%% keywords = NC, WVL #%% description = O2 in a box (NC). ABINIT routines are used (wvl_bigdft_comp=0) #%% Test: DIIS, potential/density mixing and parallelism #%% topics = Wavelets #%%