# N atom
  ndtset 3

#DATASET 1 : SC run 
  prtden1  1 
  occopt1  2
     occ1  1.0 1.0 1.0 1.0
           1.0 0.0 0.0 0.0
  kptopt1  0
     kpt1   3*0.25d0
  tolwfr1  1.0d-9

#DATASET 2 : NSC run, using the symmetries => in the IZB
 kptopt2   1
  ngkpt2  4 4 4
   iscf2  -2     
 getwfk2   1   
 getden2   1
 tolwfr2   1.0d-9

#DATASET 3 : NSC run in the full BZ, used to compute the Berry phase

berryopt3 1
nberry3   2
bdberry3  1 4 1 1
kberry3   1 0 0
          0 0 1

kptopt3    3
 ngkpt3  4 4 4
  iscf3  -2
getwfk3   2
getden3   1
tolwfr3   1.0d-9

 xred   0.00 0.0 0.02
 chksymtnons 0
 shiftk 0.5 0.5 0.5
 acell  3*9
 ecut 5
 znucl  7.0
 diemac 1.0d0
 diemix 0.5d0
 enunit 2
 intxc 1
 natom  1 
 nband 4 4
 nbdbuf 0
 nstep 50
 nsppol 2    spinmagntarget 1.0d0
 ntypat  1
 rprim 1 0 0  0 1 0  0 0 1
#tsmear is relatively small
# tsmear 0.02
 typat  1 
 

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

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = tsv2_81.out, tolnlines=0, tolabs=0.0, tolrel=0.0
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% keywords = NC
#%% description = 
#%%   81. Nitrogen atom in a big box, spin-polarized.
#%%   Compute Berry phase for atom at different positions.
#%%<END TEST_INFO>