# ========================================================================
# Rhombohedral Bi treated as a semiconductor
# 2x2x2 K grid ; low cut-off for test
#
# Test for Abinit: parallelization over spinorial components
#                  (within spin-orbit)
#
#                                                                M.T. 2011
# ========================================================================

# === Datasets
ndtset 2
nspden1 1  nspinor1 2  pawspnorb1 1 ! spin-orbit, zero-magnetization
nspden2 4  nspinor2 2  pawspnorb2 1 ! spin-orbit, non-collinear magnetism

!prtwf1  1 getwfk 1 getwfk1 0
 iomode 0  # Only for testing purposes

# === Parallelization
paral_kgb 1
fftalg 401
npspinor 2
npband 2

# === Structure and cell
natom 2 ntypat 1 typat 2*1
znucl  83.
spinat 0 0 1.2   0 1.1 0
xred   3*0.231d0
       3*-0.231d0
acell  3*9.
angdeg 3*57.25
nband 32

# === SCF cycle options
nstep 20  tolvrs 1.d-7
ecut 5. pawecutdg 10.

# === K-points and syms
kptopt 4
ngkpt 2 2 2

# === Other options
prtden 0  prteig 0  prtwf 0


 pp_dirpath "$ABI_PSPDIR"
 pseudos "83bi.paw"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% [paral_info]
#%% nprocs_to_test = 4
#%% max_nprocs = 4
#%% [NCPU_4]
#%% files_to_test = t28_MPI4.out, tolnlines= 25, tolabs=  5.0e-3, tolrel= 1.001, fld_options = -easy
#%% [extra_info]
#%% keywords = PAW 
#%% authors = M. Torrent
#%% description = 
#%%    Test the parallelization over spinorial components of WF
#%%    Bi A7 structure (2 atoms, treated as semi-conductor),
#%%    using PAW, within LDA and spin-orbit coupling.
#%%     - with zero magnetization      (nspden=1, nspinor=2)
#%%     - with non-collinear magnetism (nspden=4, nspinor=2)
#%%<END TEST_INFO>