# Bi atom : reference test (very quick) for all LibXC functionals. nstep=1, nline=1. # Not accurate, only portability check. ndtset 17 jdtset 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 18 # (S)LDAs X + different correlations ixc1 -1003 ixc2 -1012 ixc3 -1024 # GGAs : different exchanges + LYP correlation ixc4 -139131 ixc5 -140131 ixc6 -141131 ixc7 -142131 ixc8 -144131 ixc9 -145131 ixc10 -149131 ixc11 -183131 ixc12 -184131 # GGAs : Becke 88 exchange + different correlations ixc13 -106143 ixc14 -106147 ixc15 -106148 ixc16 -106186 # GGAs : combined XC functionals #ixc17 -146 # disabled : was giving NaN on ibm6 ixc18 -170 #Common data acell 3*10 diemac 2.0d0 diemix 0.5d0 ecut 10 nband 4 4 kptopt 0 nkpt 1 nstep 1 nline 1 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" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t18.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Isolated Bismuth atom #%% Test functionals from libXC that were untested before ABINIT v6.12 (libxc 1.0.0.1 was used). #%% Spin-polarized case. #%% This is to check the portability for different platform. #%% Extremely quick (nstep=1, nline=1). Less than 5 secs to test 18 functionals ... #%%