# LiH: rocksalt structure # ndtset 3 usepotzero1 0 # old potential alignment: the average smooth potential is set to zero usepotzero2 1 # new potential alignment: the average physical potential is set to zero usepotzero3 2 # PWscf potential alignment: the average potential of equivalent point charges is set to zero cellcharge -1 nband 12 optstress 0 optforces 0 enunit 1 prtvol 2 prtwf 0 prtden 0 acell 3*7.60 ecut 10.0 pawecutdg 15.0 natom 7 znucl 3 1 ntypat 2 typat 2 1 2 1 2 1 2 ixc 7 ngkpt 2 2 2 xred # 0.00 0.00 0.00 # one Li atom is removed HERE 0.50 0.50 0.50 0.00 0.50 0.50 0.50 0.00 0.00 0.50 0.00 0.50 0.00 0.50 0.00 0.50 0.50 0.00 0.00 0.00 0.50 toldfe 1.d-7 diemac 2.0 pp_dirpath "$ABI_PSPDIR" pseudos "Li.LDA-PW-paw.abinit, H.LDA-PW-paw.abinit" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t26.abo, tolnlines= 0, tolabs= 0.0e+00, tolrel= 0.0e+00, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = F. Bruneval #%% keywords = PAW #%% description = #%% LiH rocksalt structure with a negative lithium vacancy #%% test thee potential alignement usepotzero=0,1 #%% topics = Coulomb #%%