# Hydrogen diatomic molecule. acell much too small.
# Multidataset testing : geometry optimisation,
# then use getxcart and getwfk, and increase the number of bands
# as well as ecut for a fixed geometry calculation.

 getxcart -1
 getwfk -1

# DATASET configuration
#----------------------
 ndtset 2

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

# Structure Optimization
#-----------------------
 ionmov1  2
 ionmov2  0
 ntime  5
 tolmxf 5.0d-5

# Other Variables
#----------------

 ecut1   12  # First dataset
 nband1   1

 ecut2   15  # Second dataset
 nband2   3

 kptopt 0
 nkpt  1
 kptnrm  4
 kpt  1 1 1
 wtk  1
 diemac 1.0d0
 diemix 0.5d0
 densfor_pred 1
 nline 3
 nstep 7
 nsym 8
 occopt 1
 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

## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t66.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
#%% psp_files = 1h.pspnc
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Test multi-dataset mode. H2 molecule with 1 k points.
#%%   Use getxcart=-1 and getwfk=-1 : first perform a geometry optimization,
#%%   with minimal number of bands, then compute more bands at fixed geometry,
#%%   with an increased ecut.
#%%<END TEST_INFO>
