# 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
#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.out, 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.
#%%