# Test for closure trick # to speed up the convergence on the number of bands # for GW calculations in metals. # Au bulk ndtset 4 #prtvol -1 #debugging #Dataset1 SCF iprcel1 45 # to speed up SCF convergence nstep1 10 # 10 steps is enough to converge tolvrs1 1.0d-5 # this is too low getwfk1 0 getden1 0 #Dataset2 WFK iscf2 -2 # Non self-consistent calculation nstep2 10 tolwfr2 1.0d-5 # this is too low nband2 10 # a few bands just for this test getwfk2 1 getden2 1 #Dataset3 SCR optdriver3 3 # screening calculation inclvkb3 0 # do not include VKB #fftgw3 11 # ecutwfn3 5.0 # too low ecut ecuteps3 1.0 # this is also too low getwfk3 2 # nband3 10 awtr3 1 symchi3 1 #use symmetries #Dataset4 Sigma optdriver4 4 # Sigma calculation ecutwfn4 5.0 # this is too low ecutsigx4 5.0 # this is too low nband4 10 symsigma4 1 # use symmetries getwfk4 2 getscr4 3 nkptgw4 1 # apply correction to the Gamma point kptgw4 0.0000 0.0000 0.0000 bdgw4 1 10 # States with same character have to be included if symsigma=1 gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy # Closure-trick gwcomp 1 # Switching on the closure trick gwencomp 2 #Definition of the planewave basis set ecut 5 #This is too low # occupation option occopt 7 tsmear 0.005 # k-point sampling kptopt 1 istwfk 3*1 ngkpt 2 2 2 #This is too low nshiftk 1 shiftk 0.0 0.0 0.0 acell 3*7.71 rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell) 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the atom types ntypat 1 # There is 1 type of atom znucl 79 # Au #Definition of the atoms natom 1 typat 1 xred 0.00000000000 0.00000000000 0.00000000000 # Au pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/79au.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t72.abo, tolnlines = 4, tolabs = 1.001e-03, tolrel = 1.500e-01, fld_options = -medium #%% [paral_info] #%% max_nprocs = 3 #%% [extra_info] #%% authors = T. Rangel #%% keywords = NC, GW #%% description = #%% Extrapolar approximation for GW calculations on metals. Norm-conserving. #%% PRB 78, 085125 (2008) #%%