# C atom ndtset 5 #1st dataset: generate GGA-PBE wave functions ixc1 -101130 # 101 --> XC_GGA_X_PBE 130 --> XC_GGA_C_PBE nstep1 1 prtwf1 1 getwfk1 0 xc_denpos1 1.0d-14 getwfk 1 #mGGA : different exchanges + PW92 LDA correlation ixc2 -12207 # 207 --> XC_MGGA_X_BJ06 012 --> XC_LDA_C_PW ixc3 -12208 # 208 --> XC_MGGA_X_TB09 012 --> XC_LDA_C_PW ixc4 -12209 # 209 --> XC_MGGA_X_RPP09 012 --> XC_LDA_C_PW ixc5 -12208 # 208 --> XC_MGGA_X_TB09 012 --> XC_LDA_C_PW xc_tb09_c5 1.58 #to fix the c parameter of the TB09 XC functional usekden 1 acell 3*12 ecut 20 diemac 1.0d0 diemix 0.7d0 nstep 10 nstep2 15 nstep4 15 xc_denpos 1.0d-7 kptopt 0 nkpt 1 kpt 0 0 0 #nsym 1 natom 1 nband 4 occopt 0 occ 2 2/3 2/3 2/3 ntypat 1 tolvrs 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 pp_dirpath "$ABI_PSPDIR" pseudos "6-C.fhi" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t13.abo, tolnlines = 2, tolabs = 1.1e-6, tolrel = 2.0e-4, fld_options = -medium #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Isolated Carbon atom #%% Test the mGGA functionals generating directly XC potentials. #%% To make the test more poratble, we generate GGA-PBE wave functions as starting point. #%% Similar to test 08, but with smaller acell and ecut. #%% Without the use of a "large" xc_denpos, Tran-Blaha is hard to converge. Hypothesis : there is a strong non-linear #%% region, preventing the Anderson method to work effectively. #%% Note that the default iscf (=7) does not allow to converge with the default xc_denpos ! #%% By contrast, things are much better behaved with xc_denpos on the order of 1.0e-7 . #%%