# Hydrogen diatomic molecule for tests--constrained DFT ndtset 7 #Constrained DFT constraint_kind1 11 0 constraint_kind2 11 1 constraint_kind3 11 2 constraint_kind4 11 3 constraint_kind5 11 12 constraint_kind6 11 4 constraint_kind7 11 14 #Constrained DFT data magcon_lambda 2 spinat 0.0 0.0 0.6 sqrt(0.18) 0.0 -sqrt(0.18) chrgat 0.0 0.0 #Definition of the atomic spheres ratsph 2.0 2.0 ratsm 0.05 #System description acell 15 10 10 ntypat 2 znucl 1.0 1.0 so_psp 0 0 natom 2 typat 1 2 chksymtnons 3 # The default value for chksymtnons (which is 1) is not admitted in case of cDFT calculations. nspden 4 nspinor 2 # Non-collinear case nband 2 xcart -1.1 0.0 0.0 1.1 0.0 0.0 #Computational parameters tolvrs 1.0d-10 nstep 35 ecut 5 pp_dirpath "$ABI_PSPDIR/PseudosTM_pwteter" pseudos "1h.pspnc, 1h.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t29.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = X. Gonze #%% references = #%% keywords = #%% description = H2 diatomic molecule, static, to check the constrained DFT implementation in case nspden=4 #%% with mixed constraints (different for different atomic types), and also fixing the amplitude or the direction. #%% Case where the spheres overlap #%% Interestingly, in the case where only the magnitude of the magnetization on the second atom is fixed, #%% without fixing its charge, the optimal configuration gives a 90 degree difference of magnetization direction for both atoms. #%% It would be interesting to understand the meaning of such results, and see whether one is not in a local minimum. #%% A full mapping of the energy as a function of both magnitude and direction of the magnetization of the second atom would be interesting ... #%%