# ================================================================
# Si in diamond structure - PAW
# Cell optimisation
#
# Test for Abinit: use of a Graphics Processing Unit
#
# Test structure relaxation (multiples calls to gstate)
# Low cut-off for test; few k-points
# ================================================================

#Datasets (2 different PW cut-off)
 ndtset 2
 fftalg 401
 getcell -1

#Structure Optimization
 ionmov 2  ntime 4  tolmxf 1.0d-4
 optcell 1  dilatmx 1.01

#Unit cell
 acell 3*10.40  rprim 0 .5 .5 .5  0 .5 .5 .5 0
 natom 2  ntypat 1  typat 1 1
 xred  3*0.00d0
       3*0.25d0
 znucl 14  nband 4

#K-points and symmmetries
 kptopt 1 ngkpt 2 2 2
 nsym 0  chksymbreak 0
 occopt 1

#Self-consistent cycle
 nstep 20  toldfe 1.0d-8

#Plane-wave basis set
 ecut1 3.0  ecut2 4.0
 pawecutdg 10.
 ecutsm 0.5

#Miscelaneous
 prtwf 0  prtden 0  prteig 0

#The following parameter is present for testing purposes only;
#It forces the use of linear algebra on the GPU.
gpu_linalg_limit 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "si_ps.736.pbe"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test =
#%%   t04.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = M. Torrent
#%% keywords = PAW
#%% description =
#%%   Silicon - diamond structure - PAW - volume relaxation
#%%   Test the use of GPU within Projector Augmented-Wave formalism.
#%%   Test structure relaxation (multiple calls to gstate routine).
#%%<END TEST_INFO>