# NSCF computation of WFK files with empty states to prepare convergence studies for ZPR calculation
 ndtset 3

 nband1  70 nbdbuf1 -10 # A negative value means 10% of nband
 nband   25 nbdbuf   5

# Three Gamma-centered k-meshes:
# 4x4x4 with 70 bands, then 8x8x8 and 12x12x12 with 25 bands.
 ngkpt1 4 4 4
 ngkpt2 8 8 8     getwfk2 -1  # Read previous WFK file to speedup NSCF run.
 ngkpt3 12 12 12  getwfk3 -1

 nshiftk 1
 shiftk 0 0 0

########################
# Common to all datasets
########################
 ecut 35.0
 nstep 150
 iscf -2          # NSCF run
 tolwfr 1e-14     # 1e-18 is the recommended value

 getden_filepath "MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc"

 structure "abifile:MgO_eph_zpr/flow_zpr_mgo/w0/t0/outdata/out_DEN.nc"

 pp_dirpath "$ABI_PSPDIR"
 pseudos "O.psp8, Mg-sp-gw.psp8"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% test_chain =  teph4zpr_1.in, teph4zpr_2.in, teph4zpr_3.in, teph4zpr_4.in,
#%%               teph4zpr_5.in, teph4zpr_6.in, teph4zpr_7.in, teph4zpr_8.in
#%% [files]
#%% use_git_submodule = MgO_eph_zpr
#%% files_to_test =
#%%   teph4zpr_3.out, tolnlines= 57, tolabs=  3.000e-02, tolrel=  6.000e-03
#%% [paral_info]
#%% max_nprocs = 10
#%% [extra_info]
#%% authors = M. Giantomassi
#%% keywords = NC, DFPT, EPH
#%% description = NSCF computation of WFK files with empty states to prepare convergence studies for ZPR calculation
#%%<END TEST_INFO>