# Nitrogen atom, 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 7
 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

#The values here are standard ones
 diemac 1.0d0
 diemix 0.5d0
 enunit 2
 intxc 1
 kpt   3*0.25d0
 kptopt 0

 natom  1
 nkpt 1
#Only one step is needed : one should get the lowest energy
#in the fixed input potential
 nstep 1
#nstep 20
#
 nline 5

 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 4
 rprim 1 0 0  0 1 0  0 0 1
 toldfe 1.d-6
#tsmear is relatively small
 tsmear 0.02
 typat  1
 wtk  1
 xred   0.0 0.0 0.0

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t67.out, tolnlines = 4, tolabs = 2.000e-09, tolrel = 5.000e-10
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% authors = Unknown
#%% description = 
#%%   Compute an optimal densty parameter for N. Atomic computation,
#%%   using multi-dataset mode.
#%%<END TEST_INFO>