# Self-consistent GW test including wannier90 interface for GW quasiparticles # This test is poorly converged (see GW and wannier90 tutorials). # Silicon structure acell 10.263 10.263 10.263 rprim 0.00 0.50 0.50 0.50 0.00 0.50 0.50 0.50 0.00 natom 2 xred 0.00 0.00 0.00 0.25 0.25 0.25 ntypat 1 typat 1 1 znucl 14.00 symmorphi 0 symsigma 0 # Parameters common to all runs ecut 6.00 ecutsigx 1.49923969 ecuteps 1.49923969 istwfk 8*1 ngkpt 4 4 4 nstep 100 nshiftk 1 shiftk 0.00 0.00 0.00 enunit 2 gw_icutcoul 6 # To preserve the results of older tests: current default gw_icutcoul=3 ndtset 7 gwpara 1 # Self-consistent run to get the density toldfe1 1.00d-6 # Non-self-consistent run to get all cg wavefunctions getden2 1 getwfk2 1 iscf2 -2 tolwfr2 1.0d-10 nband2 30 # Calculation of the dielectric matrix - iteration 1 optdriver3 3 gwcalctyp3 28 getwfk3 2 nband3 10 ecutwfn3 1.49923969E+00 Hartree awtr3 0 # Note : the default awtr 1 is better # Calculation of the model GW corrections - iteration 1 optdriver4 4 gwcalctyp4 28 getwfk4 2 getscr4 3 nband4 10 ecutwfn4 1.49923969E+00 Hartree gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy # Calculation of the dielectric matrix - iteration 2 optdriver5 3 gwcalctyp5 28 getwfk5 2 getqps5 4 nband5 10 ecutwfn5 1.49923969E+00 Hartree awtr5 0 # Note : the default awtr 1 is better # Calculation of the model GW corrections - iteration 2 optdriver6 4 gwcalctyp6 28 getwfk6 2 getqps6 4 getscr6 5 nband6 10 ecutwfn6 1.49923969E+00 Hartree gw_icutcoul6 3 # old deprecated value of icutcoul, only used for legacy # Calculation of the quasiparticle Wannier functions getden7 1 getwfk7 2 # Must point to lda wavefunction file completely # consistent with _WFK file generated for GW getqps7 6 kptopt7 3 # Must use full-zone k mesh for wannier90 istwfk7 64*1 iscf7 -2 nstep7 0 # Irreducible-zone wavefunctions will be transformed # using symmetry operations to fill the full zone, # and must not be modified (for consistency with GW) tolwfr7 1.0d-10 # Dummy, but necessary nband7 10 # Must be consistent with nband in quasiparticle GW above prtwant7 3 # Flag for wannier90 interface with quaisparticles w90iniprj7 2 # Flag to use hydrogenic or gaussian orbital initial # projectors (to be specified in *.win file) w90prtunk7 0 # Flag for producing UNK files necessary for plotting # (suppressed here by 0 value) #Common to all model GW calculations rhoqpmix 0.5 nkptgw 8 kptgw 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 2.50000000E-01 0.00000000E+00 -2.50000000E-01 2.50000000E-01 0.00000000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 -2.50000000E-01 5.00000000E-01 2.50000000E-01 bdgw 1 8 # Only bands 1-8 are quasiparticle. LDA will be used for # bands 9 and 10 in the wannier90 calculation. 1 8 1 8 1 8 1 8 1 8 1 8 1 8 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t03.out, tolnlines = 27, tolabs = 7.0e-03, tolrel = 1.05e-00 #%% extra_inputs = t03o_DS7_w90.win #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = D. Hamann #%% keywords = GW #%% description = #%% Cannot be executed in parallel (mlwfovl_qp) #%% Si fcc, in primitive cell (2 atoms/cell) #%% Test of self-consistent model GW (2 iterations) following Faleev et al., #%% [PRL 93, 126406 (2004)] followed by construction of quasiparticle #%% maximally-localized wannier functions [Hamann & Vanderbilt, #%% arXiv:0810.3616v1 (cond-mat.mtrl-sci)]. Cutoffs are set for test- #%% acceptable speed, and the results are poorly converged. The input #%% file is sufficiently annotated to serve as a model. Note that well- #%% converged GW calculations are extremely time consuming, and in general #%% it is advisable to run the SCGW part separately on a parallel system, #%% and then run a separate serial job modeled on the last dataset, #%% substituting "irdwfk" and "irdqps" for "getwfk" and "getqps," with #%% appropriate links to the files produced in the serial run. Note that #%% the _DEN file from the first dataset is also needed as input, although #%% the discontinued "irdden" input variable is not needed or supported. #%% Note that acceptable names for the secondary input file needed by the #%% wannier90 library are wannier90.win, w90.win, abo_DSn_w90.win (ndtset #%% >0) and abo_w90.win (ndtset=0), where abo is the 4th line of the .files #%% file and n is the wannier dataset. #%% topics = Wannier #%%