# C atom

ndtset 2

#1st dataset: generate GGA-PBE wave functions
ixc1 -101130   nstep1 5   prtwf1 1

#2nd dataset: Becke-Johnson mGGA
ixc2 -12207   usekden2 1   getwfk2 -1

acell 3*17

ecut  25
diemac 1.

nstep 10

kptopt 0
nkpt 1
kpt 0 0 0
natom 1
nband 4
occopt 0
occ 2 2/3 2/3 2/3
ntypat 1
tolwfr 1.0d-16
typat 1
wtk 1
znucl 6
xred 3*0
rprim 0.5 0.5 0.0
      0.0 0.5 0.5
      0.5 0.0 0.5

prtden 0 prtwf 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "6-C.fhi"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t08.out, tolnlines=   25,   tolabs=  1.0e+00,      tolrel= 1.1 ,  fld_options = -medium 
#%% [paral_info]
#%% max_nprocs = 1
#%% [extra_info]
#%% authors = M. Oliveira
#%% keywords = 
#%% description = 
#%%   Isolated Carbon atom
#%%   Test the Becke-Johnson mGGA functional, generating directly XC potentials. 
#%%   Convergence parameters are quite high, and the test is reasonably portable.
#%%   To make the test more poratble, we generate GGA-PBE wave functions as starting point.
#%%<END TEST_INFO>