# Hydrogen diatomic molecule --broyden minimization. acell much too small. # Multidataset testing : different k-points, with getxcart and getwfk # This is to determine the optimal xred, at different nkpt : convergence study. # Note that mkmem==0, unlike the preceeding test. getxcart -1 getwfk -1 # DATASET configuration #---------------------- ndtset 2 # Atomic Structure #----------------- acell 7 5 5 natom 2 ntypat 1 rprim 1 0 0 0 1 0 0 0 1 typat 2*1 xangst -0.385 0 0 0.385 0 0 znucl 1.0 # Structure Optimization #----------------------- ionmov 2 ntime 5 tolmxf 5.0d-5 # Other Variables #---------------- nkpt1 1 kptnrm1 4 kpt1 1 1 1 wtk1 1 nkpt2 4 kptnrm2 8 kpt2 1 1 1 1 1 3 1 3 3 3 3 3 wtk2 1 3 3 1 diemac 1.0d0 diemix 0.5d0 ecut 12 densfor_pred 1 kptopt 0 nband 1 nline 3 nstep 10 nsym 8 occ 2 occopt 0 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1 tnons 24*0 toldff 5.0d-6 wtk 1 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t65.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% psp_files = 1h.pspnc #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Test multi-dataset mode. H2 molecule with 1 and 4 k points. #%% (use getxcart=-1 and getwfk=-1). Convergence study with k points. #%%