# Bi atom : comparison between the native XC functionals from abinit and the LibXC

ndtset 18
jdtset 1 2  9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24

#LDA Teter 93
ixc1 1
ixc2 -20

#LDA with PW92 C
ixc9 7
ixc10 -1012

#GGA PBE
ixc11 11
ixc12 -101130

#GGA RPBE
ixc13 15
ixc14 -117130

#GGA HTCH93
ixc15 16
ixc16 -161

#GGA HCTH120
ixc17 17
ixc18 -162

#GGA HCTH147
ixc19 26
ixc20 -163

#GGA HCTH407
ixc21 27
ixc22 -164

#GGA WC
ixc23 23
ixc24 -118130

#Common data
acell 3*14
diemac 2.0d0
diemix 0.5d0
ecut 10

nband 4 4
kptopt 0
nkpt 1
nstep 2
occopt 2
occ 1 1 1 1  1 0 0 0
tolwfr 1.0d-14
xred 3*0

ntypat 1
natom 1
typat 1
znucl 83

nspinor 1
nsppol  2
nspden  2
spinat  1 0 0

#Avoid to print densities and wavefunctions
prtden 0
prtwf  0
prteig 0

 pp_dirpath "$ABI_PSPDIR"
 pseudos "PseudosHGH_pwteter/83bi.5.hgh"

#%%<BEGIN TEST_INFO>
#%% [setup]
#%% executable = abinit
#%% [files]
#%% files_to_test = 
#%%   t02.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0
#%% [paral_info]
#%% max_nprocs = 2
#%% [extra_info]
#%% authors = Unknown
#%% keywords = 
#%% description = 
#%%     Isolated Bismuth atom
#%%     Compare the results using the native XC library and the
#%%     corresponding ones of LibXC, in the spin-polarized case :
#%%     2 LDAs (Teter93, PW92)
#%%     7 GGAs (PBE, RPBE, HCTH93, HCTH120, HCTH147, HCTH407, WuCohen)
#%%     Results are excellent (better than 10 microHa), except for Wu Cohen (must be a bug somewhere).
#%%<END TEST_INFO>