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

getxcart -1
getwfk -1

# DATASET configuration
#----------------------
 ndtset 5

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

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

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

 diemac 1.0d0
 diemix 0.5d0
 ecut  12
 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

## 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 = 
#%%   t64.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 in a box of increasing size.
#%%   Same as test 61, except that it reads previous wavefunctions
#%%   (use getxcart=-1 and getwfk=-1). mkmem/=0 .
#%%<END TEST_INFO>
