mirror of https://github.com/abinit/abinit.git
169 lines
5.7 KiB
Plaintext
169 lines
5.7 KiB
Plaintext
# Self-consistent GW test including wannier90 interface for GW quasiparticles
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# This test is poorly converged (see GW and wannier90 tutorials).
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# Silicon structure
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acell 10.263 10.263 10.263
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rprim 0.00 0.50 0.50
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0.50 0.00 0.50
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0.50 0.50 0.00
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natom 2
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xred 0.00 0.00 0.00
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0.25 0.25 0.25
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ntypat 1
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typat 1 1
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znucl 14.00
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symmorphi 0
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symsigma 0
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# Parameters common to all runs
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ecut 6.00
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ecutsigx 5.00000000
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ecuteps 1.49923969
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istwfk 8*1
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ngkpt 4 4 4
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nstep 100
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nshiftk 1
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shiftk 0.00 0.00 0.00
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enunit 2
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gw_icutcoul 6 # To preserve the results of older tests: current default gw_icutcoul=3
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ndtset 7
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gwpara 1
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# Self-consistent run to get the density
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toldfe1 1.00d-6
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# Non-self-consistent run to get all cg wavefunctions
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getden2 1
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getwfk2 1
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iscf2 -2
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tolwfr2 1.0d-10
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nband2 30
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# Calculation of the dielectric matrix - iteration 1
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optdriver3 3
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gwcalctyp3 28
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getwfk3 2
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nband3 10
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ecutwfn3 5.00 # Increased value to stabilize the test
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awtr3 0 # Note : the default awtr 1 is better
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# Calculation of the model GW corrections - iteration 1
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optdriver4 4
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gwcalctyp4 28
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getwfk4 2
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getscr4 3
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nband4 10
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ecutwfn4 5.00 # Increased value to stabilize the test
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gw_icutcoul4 3 # old deprecated value of icutcoul, only used for legacy
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# Calculation of the dielectric matrix - iteration 2
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optdriver5 3
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gwcalctyp5 28
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getwfk5 2
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getqps5 4
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nband5 10
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ecutwfn5 5.00 # Increased value to stabilize the test
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awtr5 0 # Note : the default awtr 1 is better
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# Calculation of the model GW corrections - iteration 2
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optdriver6 4
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gwcalctyp6 28
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getwfk6 2
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getqps6 4
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getscr6 5
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nband6 10
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ecutwfn6 5.00 # Increased value to stabilize the test
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gw_icutcoul6 3 # old deprecated value of icutcoul, only used for legacy
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# Calculation of the quasiparticle Wannier functions
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getden7 1
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getwfk7 2 # Must point to lda wavefunction file completely
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# consistent with _WFK file generated for GW
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getqps7 6
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kptopt7 3 # Must use full-zone k mesh for wannier90
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istwfk7 64*1
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iscf7 -2
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nstep7 0 # Irreducible-zone wavefunctions will be transformed
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# using symmetry operations to fill the full zone,
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# and must not be modified (for consistency with GW)
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tolwfr7 1.0d-10 # Dummy, but necessary
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nband7 10 # Must be consistent with nband in quasiparticle GW above
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prtwant7 3 # Flag for wannier90 interface with quaisparticles
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w90iniprj7 2 # Flag to use hydrogenic or gaussian orbital initial
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# projectors (to be specified in *.win file)
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w90prtunk7 0 # Flag for producing UNK files necessary for plotting
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# (suppressed here by 0 value)
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#Common to all model GW calculations
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rhoqpmix 0.5
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nkptgw 8
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kptgw
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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2.50000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 2.50000000E-01 0.00000000E+00
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-2.50000000E-01 2.50000000E-01 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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-2.50000000E-01 5.00000000E-01 2.50000000E-01
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bdgw
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1 8 # Only bands 1-8 are quasiparticle. LDA will be used for
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# bands 9 and 10 in the wannier90 calculation.
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1 8
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1 8
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1 8
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1 8
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1 8
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1 8
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1 8
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [files]
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#%% files_to_test =
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#%% t03.abo, tolnlines = 30, tolabs = 7.0e-03, tolrel = 1.05e-00
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#%% extra_inputs = t03o_DS7_w90.win
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = D. Hamann
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#%% keywords = GW
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#%% description =
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#%% Cannot be executed in parallel (mlwfovl_qp)
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#%% Si fcc, in primitive cell (2 atoms/cell)
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#%% Test of self-consistent model GW (2 iterations) following Faleev et al.,
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#%% [PRL 93, 126406 (2004)] followed by construction of quasiparticle
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#%% maximally-localized wannier functions [Hamann & Vanderbilt,
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#%% arXiv:0810.3616v1 (cond-mat.mtrl-sci)]. Cutoffs are set for test-
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#%% acceptable speed, and the results are poorly converged. The input
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#%% file is sufficiently annotated to serve as a model. Note that well-
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#%% converged GW calculations are extremely time consuming, and in general
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#%% it is advisable to run the SCGW part separately on a parallel system,
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#%% and then run a separate serial job modeled on the last dataset,
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#%% substituting "irdwfk" and "irdqps" for "getwfk" and "getqps," with
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#%% appropriate links to the files produced in the serial run. Note that
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#%% the _DEN file from the first dataset is also needed as input, although
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#%% the discontinued "irdden" input variable is not needed or supported.
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#%% Note that acceptable names for the secondary input file needed by the
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#%% wannier90 library are wannier90.win, w90.win, abo_DSn_w90.win (ndtset
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#%% >0) and abo_w90.win (ndtset=0), where abo is the 4th line of the .files
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#%% file and n is the wannier dataset.
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#%% topics = Wannier
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#%%<END TEST_INFO>
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