# Nitrogen molecule, determination of an optimal densty parameter
# Try to use defaults valid for other systems as well.

#the adequate ecut and acell will depend on the system, and pseudopotential
 acell  7 7 9
 ecut 20
#znucl also depends on the system
 znucl  7.0


#Here, the different trial densty
 ndtset 8

 densty1 0.40
 densty2 0.55
 densty3 0.60
 densty4 0.61
 densty5 0.65
 densty6 0.80
 densty7 1.00
 densty8 1.20

#densty1 0.5
#densty2 0.55
#densty3 0.6
#densty4 0.65
#densty5 0.7
#densty6 0.75
#densty7 0.8

 densty9 1.2
 densty10 1.3
 densty11 1.4
 densty12 1.5
 densty13 1.7
 densty14 2.0


#The values here are standard ones
 diemac 1.0d0
 diemix 0.5d0
 enunit 2
 intxc 1
 kptopt 0

 kpt   3*0.25d0
 natom  2
 nkpt 1
#Only one step is needed : one should get the lowest energy
#in the fixed input potential
 nstep 1
#nstep 20
#

 nsym 8
 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

 ntypat  1
#Use metallic occupations, and takes the default nband
 occopt 7
 rprim 1 0 0  0 1 0  0 0 1
 toldfe 1.d-6
 typat  1 1
 wtk  1
 xcart    0.0 0.0  0.55
          0.0 0.0 -0.55
          Angstrom

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosTM_pwteter/7n.pspnc"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%  t68.out, tolnlines = 0, tolabs = 1.451e-08, tolrel = 2.000e-10, fld_options = -medium
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Compute an optimal densty parameter for N2. Molecular computation,
#%%   using multi-dataset mode.
#%%<END TEST_INFO>