# aluminium (111) surface slab to test natsph_extra variable

prt1dm 1

shiftk 0 0 0

prtdos 3
natsph 2
iatsph 1 2 
natsph_extra 12

# these positions are on top of the "surface" Al atom at 0 0 0.25
xredsph_extra
0  0   0.125 
0  0   0.2  
0  0   0.25
0  0   0.3 
0  0   0.325 
0  0   0.35
0  0   0.375
0  0   0.4  
0  0   0.425
0  0   0.45
0  0   0.475
0  0   0.5 

ratsph_extra 1.0 # radius of sphere in vacuum for STS in bohr 

# in-plane lattice constant = Al-Al NN distance
# interlayer distance = 4.418689 bohr
# c = 4*interlayer
acell 2*5.411766 17.674756
angdeg 90 90 120


ngkpt 4 4   1
ecut 5

tolvrs 1.e-8
znucl 13
ntypat 1

natom 2
typat *1
xred
0   0    0.125
1/3 2/3 -0.125

istwfk *1

tsmear 0.0001
occopt 7

 pp_dirpath "$ABI_PSPDIR"
 pseudos "13al.981214.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t04.out, tolnlines = 13, tolabs = 1.0e-8, tolrel = 1.0e-3, fld_options = -easy;
#%%   t04o_DOS_ATEXTRA0010, tolnlines = 11, tolabs = 1.0e-9, tolrel = 1.0e-6
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = M. Verstraete
#%% keywords = STS, DOS
#%% description = Test natsph_extra, ratsph_extra, and xredsph_extra for STS calculation. Al (111) surface
#%%     slab with very low ecut and ngkpt in the plane.
#%%<END TEST_INFO>