# ================================================================
# Fe hcp structure - non-magnetic - norm-conserving psp
#
# Test for Abinit: use of a Graphics Processing Unit
#
# Test multidataset mode with different values for use_gpu_cuda
# Low cut-off for test; too few k-points
# ================================================================

#Datasets
 ndtset 2
 use_gpu_cuda1 0 ! No use of the GPU
 use_gpu_cuda2 1 !    Use of the GPU
 prtwf1 1  getwfk2 -1

#Unit cell
 acell 2*4.62  7.52
 rprim sqrt(0.75) 0.5 0.0
      -sqrt(0.75) 0.5 0.0
       0.0        0.0 1.0
 ntypat 1  natom 2  typat 2*1
 xred 1/3 2/3 1/4
      2/3 1/3 3/4
 znucl 26  nband 14

#K-points and symmmetries
 kptopt 1  ngkpt 6 6 6
 nshiftk 1  shiftk 0.5 0.5 0.5
 nsym 0  chksymbreak 0
 occopt 7  tsmear 0.01

#Self-consistent cycle
 nstep 15  tolvrs 1.0d-7

#Plane-wave basis set
 ecut 6.

#Miscelaneous
 prtwf 0  prtden 0  prteig 0
 paral_kgb 1

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/26fe.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t02.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = NC
#%% description = 
#%%   hcp iron - non magnetic - 2 atoms (metal)
#%%   Test the use of GPU within Norm-Conserving PseupoPotential formalism.
#%%   Test multidataset mode with different use_gpu_cuda values.
#%%   paral_kgb is activated.
#%%<END TEST_INFO>