#H in a box. #Tests: #wvl_ngauss # #Variables for Wavelets usewvl 1 wvl_ngauss 1 4 #Wavelets basis set: 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 #The next variables are too low (only for testing purposes): tolvrs 1.00d-10 # nnsclo 4 #NSCF cycles at each step nstep 20 # amu 1.00 nband 1 ixc 1 icoulomb 1 #isolated system # H in a box acell 3*17.400000 rprim 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 natom 1 xred 5.0000000000E-01 5.0000000000E-01 5.0000000000E-01 ntypat 1 typat 1 znucl 1.00 #Minimal test: do not print WFK files etc.. #optforces 0 optstress 0 kptopt 0 prtden 0 prtwf 0 prteig 0 pp_dirpath "$ABI_PSPDIR" pseudos "1h.atompaw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t32.out, tolnlines = 24, tolabs = 5.8e-2, tolrel = 9.0e-3 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = T. Rangel #%% keywords = PAW #%% description = H in a box (PAW). PAW projectors are fitted to Gaussians. #%% topics = Wavelets #%%