# Hydrogen systems for tests of symmetry recognition in the non-collinear case. Constrained DFT calculations ndtset 6 udtset 3 2 #Definition of the atomic spheres ratsph 1.0 ratsm 0.05 constraint_kind 1 magcon_lambda 2 prtvol 2 #Dataset 1. First system, a chain of H atoms along 1 0 0, with spins pointing in different directions. Tetragonal cell. natom1? 2 typat1? 2*1 nband1? 4 tsmear1? 0.01 occopt1? 7 acell1? 10 6 6 xred1? 0 0 0 0.5 0 0 spinat11 0.01 0.01 0.08 0.01 -0.01 0.08 # The spin system is invariant with respect to a gliding plane symmetry # For this system, there are some symmetry operations that goes unnoticed because the # coherency with spin-orbit coupling is enforced even if it is not present. spinat12 0.01 0.01 0.08 -0.01 0.01 -0.08 # Inversion of the spin on the second atom with respect to the case 11 tolvrs11 1.0d-10 # For portability of the test #Dataset 2. Second system, a chain of H atoms along 1 1 1, with spins pointing in different directions. Rhombohedral cell. natom2? 3 typat2? 3*1 nband2? 6 acell2? 3*6 rprim2? 0 1 1 1 0 1 1 1 0 xred2? 0 0 0 1/3 1/3 1/3 2/3 2/3 2/3 spinat21 0.08 0 0 0 0.08 0 0 0 0.08 # The spin obeys a trigonal screw symmetry spinat22 0 0 0 0.04 0.04 0.04 -0.04 -0.04 -0.04 #Dataset 3. Third system, a square of H atoms, in a BCT cell. natom3? 4 typat3? 4*1 nband3? 8 scalecart3? 4 4 8 rprim3? 0 1 1 1 0 1 1 1 0 xcart3? 1.0 0 0 0 1.0 0 -1.0 0 0 0 -1.0 0 spinat31 0.04 0 0 0 -0.04 0 -0.04 0 0 0 0.04 0 spinat32 0.04 0 0.02 0 -0.04 0.02 -0.04 0 0.02 0 0.04 0.02 #Atom types ntypat 1 znucl 1.0 so_psp 0 # Non-collinear case nspden 4 nspinor 2 chksymtnons 3 # The default value for chksymtnons (which is 1) is not admitted in case of cDFT calculations. #Computational parameters tolvrs 1.0d-8 nstep 60 ecut 5 kptopt 0 nkpt 1 kpt 0.0 0.0 0.0 tsmear 0.01 occopt 7 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/1h.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t97.abo, tolnlines = 220, tolabs = 4.0e+4, tolrel = 1.1, fld_options = -ridiculous #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = X. Gonze #%% references = #%% keywords = #%% description = Hydrogen systems for tests of symmetry recognition in the non-collinear case. Constrained DFT calculations for the magnetization. #%% At present DS21, 31 and 32 do not work as expected. Hence the huge tolerance. #%%