# 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 5.00000000
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 5.00 # Increased value to stabilize the test
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 5.00 # Increased value to stabilize the test
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 5.00 # Increased value to stabilize the test
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 5.00 # Increased value to stabilize the test
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.abo, tolnlines = 30, 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
#%%