# SnO2 (rutile structure)
# computation of Fermi contact at nuclear sites

ecut 10 # be sure to convergence check this!
pawecutdg 20
toldfe 1.0D-8

ngkpt 4 4 6 # be sure to convergence check this!

prtfc 1 # requests Fermi contact at each nuclear site

#**************************************************************************************************************************************
#*                                           Generated by cif2cell 1.2.10 2018-06-05 13:23                                            *
#*                           T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously.                          *
#*                                                                                                                                    *
#*                                          Data obtained from ICSD. Reference number : 9163                                          *
#*                                                      Sn O2   (Tin(IV) oxide)                                                       *
#* Baur, W.H. and Khan, A.A., Acta Crystallographica, Section B: Structural Crystallography and CrystalChemistry 27, 2133-2139 (1971) *
#**************************************************************************************************************************************
# Structural parameters
acell    3*8.9535222618  

rprim    1.000000000000000   0.000000000000000   0.000000000000000 
         0.000000000000000   1.000000000000000   0.000000000000000 
         0.000000000000000   0.000000000000000   0.672541156606163 
       
natom    6  
ntypat   2  
typat    1 1 2 2 2 2  
znucl    50 8  
xred     0.000000000000000   0.000000000000000   0.000000000000000 
         0.500000000000000   0.500000000000000   0.500000000000000 
         0.307100000000000   0.307100000000000   0.000000000000000 
         0.807100000000000   0.192900000000000   0.500000000000000 
         0.192900000000000   0.807100000000000   0.500000000000000 
         0.692900000000000   0.692900000000000   0.000000000000000 

 pp_dirpath "$ABI_PSPDIR"
 pseudos "Sn-GGA-PBE-rpaw-2.70.abinit, O-GGA-PBE-rpaw-1.41.abinit"
      
#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   tnuc_2.out, tolnlines=  12, tolabs=  4.1e-09, tolrel=  3.000e-03
#%% [paral_info]
#%% max_nprocs = 4
#%% [extra_info]
#%% authors = J. Zwanziger
#%% keywords = PAW
#%% description = 
#%% topics = SmartSymm
#%%<END TEST_INFO>