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# 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.abo, 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>
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