# Hydrogen diatomic molecule --broyden minimization. acell much too small.
# Multidataset testing : different ecut, with getxred.
# This is to determine the optimal xred, at different ecut : convergence study.
# Use getwfk -1 and define a geometric series.

 getxcart -1
 getwfk -1

# DATASET configuration
#----------------------
 ndtset 10

# Atomic Structure
#-----------------
 acell  7 5 5
 natom  2
 ntypat  1
 rprim 1 0 0
       0 1 0
       0 0 1
 typat  2*1
 xcart  -0.385  0 0
         0.385  0 0   Angstrom
 znucl  1.0

# Structure Optimization
#-----------------------
 ionmov  2
 ntime  5
 tolmxf 5.0d-5

# Other Variables
#----------------
 ecut: 5    #
 ecut* 1.2  # Here defines the geometric series

 diemac 1.0d0
 diemix 0.5d0
 ecut  12
 densfor_pred 1
 kptopt 0
 kpt   3*0.25
 nband 1
 nkpt 1
 nline 3
 nstep 7
 nsym 8
 occ 2
 occopt 0
 symrel  1  0  0   0  1  0   0  0  1
        -1  0  0   0  1  0   0  0  1
         1  0  0   0 -1  0   0  0  1
        -1  0  0   0 -1  0   0  0  1
         1  0  0   0  1  0   0  0 -1
        -1  0  0   0  1  0   0  0 -1
         1  0  0   0 -1  0   0  0 -1
        -1  0  0   0 -1  0   0  0 -1
 tnons 24*0
 toldff 5.0d-6
 wtk  1

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%  t74.out, tolnlines = 1, tolabs = 1.010e-08, tolrel = 2.000e-04
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Test multi-dataset mode. H2 molecule with 1 k points.
#%%   Convergence study, using a geometric series for ecut.
#%%<END TEST_INFO>