mirror of https://github.com/abinit/abinit.git
124 lines
2.3 KiB
Plaintext
124 lines
2.3 KiB
Plaintext
# GW band gap of diamond with bootstrap and LR+ALDA kernel
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# Results are meaningless due to the very low cutoff
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# and the small number of bands
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ndtset 10
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jdtset 1 2 4 5 6 7 11 12 21 22
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acell 3*3.567 angstrom
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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natom 2
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ntypat 1
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typat 2*1
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znucl 6
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xred
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0.00 0.00 0.00
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0.25 0.25 0.25
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ecut 54 Ry
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ngkpt 3 3 3
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nshiftk 1
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shiftk 0. 0. 0.
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istwfk *1
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# scf
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occopt1 1
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toldfe1 1.0d-10
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nband1 8
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getwfk1 0
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# nscf
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iscf2 -2
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getden2 -1
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nband2 16
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tolwfr2 1.0d-12
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nstep2 30
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getwfk2 0
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# QSGW loop
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getwfk 2
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inclvkb 2
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gwcalctyp 29
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ppmodel 0
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nfreqre 6
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nfreqim 4
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freqremax 4
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awtr 1
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gwgamma -4 # bootstrap kernel in TC-TC dielectric function
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gwgamma1? -6 # bootstrap (head-only) kernel in TC-TC dielectric function
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gwgamma2? -11 # LR+ALDA kernel
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use_oldchi 0
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chkparal 0 # Simply to test this variable. If chkparal 0 had not been specified, the next line should be made
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# specific for the screening and sigma calculations, and similarly for the line with autoparal that should
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# only apply for the GS calculations
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gwpara 2
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autoparal 1
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symchi 1
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symsigma 0
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gw_icutcoul 7 # Gygi-Baldereschi auxiliary function
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nband 16
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ecutwfn 54 Ry
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ecutsigx 54 Ry
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ecuteps 4 Ry
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rhoqpmix 0.2
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# QSGW 1st iteration
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optdriver4 3
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optdriver5 4
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getscr5 4
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# 2nd iteration
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optdriver6 3
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getqps6 -1
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optdriver7 4
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getqps7 -2
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getscr7 -1
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# one-shot head-only bootstrap
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optdriver11 3
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getqps1? 7
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optdriver12 4
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getscr12 -1
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# LR+ALDA kernel
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optdriver21 3
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getqps2? 7
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optdriver22 4
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getscr22 -1
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# kpts and bands to be included
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nkptgw 4
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kptgw
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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3.33333333E-01 0.00000000E+00 0.00000000E+00
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3.33333333E-01 3.33333333E-01 0.00000000E+00
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-3.33333333E-01 3.33333333E-01 0.00000000E+00
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bdgw
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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 "c.pbe.fhi"
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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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#%% t36.abo, tolnlines = 50 , tolabs = 1.0e-2, tolrel = 1.0e-2, fld_options = -ridiculous;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = W. Chen
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#%% keywords = NC, GW, GWGamma
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#%% description =
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#%% Diamond: GW band gap with vertex corrections in W; Gygi-Baldereschi aux function
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#%%<END TEST_INFO>
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