# Hydrogen systems for tests of symmetry recognition in the non-collinear case. Constrained DFT calculations

 ndtset 6
 udtset 3 2

#For DS 3 tests
#nsym 1
#          symrel      1  0  0   0  1  0   0  0  1      
#                     -1  0  0   0  0 -1   0 -1  0
#                      0  1  0   0  0  1   1  0  0     
#                      0 -1  0  -1  0  0   0  0 -1
#                      0  0  1   1  0  0   0  1  0       
#                      0  0 -1   0 -1  0  -1  0  0

#           tnons      0.0000000  0.0000000  0.0000000     
#                      0.0000000  0.0000000  0.0000000
#                      0.3333333  0.3333333  0.3333333     
#                      0.3333333  0.3333333  0.3333333
#                     -0.3333333 -0.3333333 -0.3333333    
#                     -0.3333333 -0.3333333 -0.3333333

#          symafm        1   
#                       -1    
#                        1   
#                       -1    
#                        1   
#                       -1

#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
 ngkpt1? 4 2 2

 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

#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
 ngkpt2?  2 2 2

 spinat21   0.08 0 0    0 0.08 0     0 0 0.08   # The spin obeys a trigonal screw symmetry
   nsym21   1         # There is a breaking of the expected symmetries at the level of eigenvalues, for the binary axes, for nsym=1  ?! To be fixed 
                      # On the other hand, the trigonal symmetry is correctly respected at the level of the eigenvalues, but
                      # allowing nsym=3 yield non-sense in CDFT
                      # At least with nsym=1, CDFT is behaving properly.
 chksymtnons 3    # The default value for chksymtnons (which is 1) is not admitted in case of cDFT calculations.
  
 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    
 kptrlen3?  15.0

 spinat31  0.04 0 0   0 -0.04 0  -0.04 0 0    0 0.04 0  
   nsym31  1   # Also, allowing more than one symmetry operation yield non-sense in CDFT, but CDFT is behaving properly with nsym=1

 spinat32  0.04 0 0.02   0 -0.04 0.02  -0.04 0 0.02   0 0.04 0.02 
   nsym32  1   # Also, allowing more than one symmetry operation yield non-sense in CDFT, but CDFT is behaving properly with nsym=1

#Atom types
 ntypat  1
 znucl  1.0
 so_psp 0
# Non-collinear case
 nspden 4  nspinor 2  
#Computational parameters
 tolvrs 1.0d-8
 nstep  35
 ecut 5
 kptopt 4
 tsmear 0.01
 occopt 7

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/1h.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t95.abo, tolnlines = 22, tolabs = 1.1e-4, tolrel = 7.0e-3, fld_options = -medium
#%% [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.
#%% Test decrease of k points. Works in several cases, but not all. So has set nsym=1 for thos who do not work. CDFT works in all cases.
#%%<END TEST_INFO>