# Test the HGH pseudo-potentials using a molecule with Ga : the gallaborane.

 nstep 20

 acell 3*10
 ecut 10
 kptopt 0
 kpt   0 0 0
 istwfk 1
 natom  8
 nband 6
 nkpt  1
 nsym  1
 ntypat  3
 rprim   1 0 0  0 1 0  0 0 1
 symrel  1 0 0  0 1 0  0 0 1
 toldfe 1.0d-6
 typat  1 2 3 3 3 3 3 3
 xcart
 0 0 0
 2.192 0 0
 1.437623199004281621 1.044494393323724765 0
 1.437623199004281621 -1.044494393323724765 0
 -0.6546356874363436925 0 1.40387076211977058
 -0.6546356874363436925 0 -1.40387076211977058
 2.788500000000000132 0 1.033168306714835246
 2.788500000000000132 0 -1.033168306714835246

 znucl 31 5 1

 usewvl 1
 iscf 0
 optstress 0
 optforces 0
 wvl_hgrid 0.5
 icoulomb 1
 nscforder 14
 wvl_nprccg 5
 wvl_bigdft_comp 1 #to follow the BigDFT workflow

# Avoid print densities, wavefunctions and eigenvalues
 prteig 0
 prtden 0
 prtwf  0

## 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 = 
#%%   t05.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
#%% psp_files = 31ga.hgh, HGH/5b.3.hgh, 1h.psphgh
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = D. Caliste
#%% keywords = 
#%% description = 
#%% 5. Galaborane molecule to test the HGH pseudo-potentials.
#%% topics = Wavelets
#%%<END TEST_INFO>
