#### This is a GGA+U calculation for NiO. ##### DATASETS AND OPTIONS # # Severals value of pawprtvol are tried. ndtset 4 #Dataset 1 : DFT+U is not used usepawu1 0 #Dataset 2 : double counting used is: FLL usepawu2 1 #Dataset 3 : double counting used is: AMF usepawu3 2 #Dataset 4 : high pawprtvol + potental mixing + FLL double counting usepawu4 1 pawprtvol4 3 iscf4 7 prtvol 20 nstep 3 nsppol 2 nspden 2 ##### CONVERGENCE PARAMETERS ecut 4 pawecutdg 8 toldfe 1.0d-7 nband 30 occopt 7 tsmear 5.0d-3 ##### PHYSICAL PARAMETERS natom 4 ntypat 2 typat 1 1 2 2 spinat 0 0 1 0 0 -1 0 0 0 0 0 0 znucl 28.0 8.0 xred 0 0 0 0.0 0.0 0.5 0.5 0.5 0.25 0.5 0.5 0.75 acell 3*7.92 rprim 0.0 1/2 1/2 1/2 0.0 1/2 1.0 1.0 0.0 ##### K-POINTS kptrlatt 2 0 0 0 2 0 0 0 2 chksymbreak 0 ##### DFT+U dmatpuopt 1 # choose expression of the density matrix lpawu 2 -1 # U on d-orbitals of Ni, no U on oxygen upawu 0.30 0.0 # values in Hartree jpawu 0.0350 0.0 # values in Hartree pp_dirpath "$ABI_PSPDIR" pseudos "28ni.paw, 8o.2.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t08.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -easy #%% [paral_info] #%% max_nprocs = 6 #%% [extra_info] #%% authors = B. Amadon #%% keywords = PAW, DFTU #%% description = #%% Simple test for DFT+U implementation. #%% no forces, 2 Ni and 2 O atoms in an fcc supercell. #%% The cut-off is unrealistic. This test tests the #%% following part of the code : #%% * paw DFT+U (pawpupot, pawpuenergy, pawpuinit) #%% topics = DFT+U #%%