# 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.

 getxred -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
#----------------

 ecut1   6
 ecut2   8
 ecut3  10
 ecut4  12
 ecut5  14
 ecut6  16
 ecut7  20
 ecut8  24
 ecut9  28
 ecut10 32

 diemac 1.0d0   diemix 0.5d0
 densfor_pred 1
 kpt   3*0.25
 nband 1

 kptopt 0

 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 =
#%%   t60.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Test multi-dataset mode. H2 molecule in a box (psp PseudosTM_pwteter/1h.pspnc). acell constant, small (7 5 5).
#%%   10 different values of ecut (convergence study). Use getxred=-1.
#%%<END TEST_INFO>