# N2 system, PBE0 and HSE06, interatomic distance optimization ndtset 3 #DATASET 1 PBE (because the PAW pseudopotential for N is with PBE XC) xcart1 -0.550 0 0 0.550 0 0 Angstrom #DATASET 2 PBE0 ixc2 41 getwfk2 1 xcart2 -0.5415 0 0 0.5415 0 0 Angstrom #DATASET 3 HSE06 ixc3 -428 getwfk3 2 xcart3 -0.5415 0 0 0.5415 0 0 Angstrom #Common acell 5 2*4 Angstrom diemac 1.0d0 diemix 0.5d0 ecut 18 pawecutdg 35.0 ionmov 2 ntime 15 tolrff 0.01 tolmxf 2.0d-4 # For testing. Should be more stringent. kptopt 1 ngkpt 1 1 1 shiftk 3*0.0 istwfk 1 natom 2 nband 5 nbdbuf 0 nstep 6 ntypat 1 typat 1 1 znucl 7 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_paw_pbe_standard/N.xml" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t67.abo, tolnlines = 5, tolabs = 1.100e-3, tolrel = 3.000e-01, fld_options = -easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = X. Gonze #%% keywords = #%% description = #%% N2 molecule non-spin-polarized, in a big box. #%% PAW : first PBE, then PBE0, then HSE06. Interatomic distance optimization. #%% Test the geometry convergence in the hybrid functional case #%% The results obtained with underconverged ecut (ecut 18) and box size (5 4 4 Angstrom) #%% compare favourably with those mentioned in Arnardi's report, as well as with those of VASP. #%% Values for the distance d, in Angstrom, for PBE, PBE0 and HSE06 respectively : #%% Present calculation (ecut 18, 5 4 4 box) : 1.101, 1.084, 1.085 Angstrom #%% Better calculation (ecut 22, 6 5 5 box) : 1.102, 1.086, 1.086 Angstrom #%% ABINIT Arnardi report (ecut acell unknown): 1.103, 1.091, 1.092 Angstrom #%% VASP Arnardi report (ecut acell unknown) : 1.103, 1.089, NA Angstrom #%% Experimental : 1.098 Angstrom. #%% topics = Hybrids #%%