mirror of https://github.com/abinit/abinit.git
91 lines
1.9 KiB
Plaintext
91 lines
1.9 KiB
Plaintext
# Test G0W0 with nspinor, Contour-deformation and Hilbert transform, no SOC
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ndtset 3
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#nspinor 1 nspden 1 nsppol 1 nband 16 # uncomment this line to run similar calculation in collinear mode.
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nspinor 2 nspden 1 nsppol 1 nband 32 so_psp *0
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ecut 12
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ecuteps 2
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ecutsigx 8
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nshiftk 1
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shiftk 0 0 0
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ngkpt 2 2 2 #4 4 4
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istwfk *1
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#awtr 1
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#symchi 0
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symchi 1
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inclvkb 0
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symsigma 1
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#symsigma 0
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gwcalctyp 2 # CD method
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nkptgw 3
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kptgw
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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bdgw 1 12 1 12 1 12
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#################
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### DATASET 1 ###
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#################
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tolwfr 1e-16
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#################
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### DATASET 2 ###
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#################
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optdriver2 3
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getwfk2 1
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spmeth2 1 # Use Hilbert transform : Im chi0 --> chi0.
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nomegasf2 250 # Number of points for Imchi0 (should be subject of convergence tests,
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nfreqre2 15
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nfreqim2 5
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freqremax2 15 eV
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freqremin2 0 eV
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#################
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### DATASET 3 ###
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#################
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optdriver3 4
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getwfk3 1
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getscr3 2
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# Definition of the unit cell: fcc
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acell 3*10.217
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rprim 0.0 0.5 0.5 # FCC primitive vectors (to be scaled by acell)
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0.5 0.0 0.5
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0.5 0.5 0.0
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# Definition of the atom types
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ntypat 1
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znucl 14
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# Definition of the atoms
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natom 2
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typat 1 1
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xred
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0.0 0.0 0.0
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0.25 0.25 0.25
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Si_r.psp8"
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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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#%% t93.abo, tolnlines = 50, tolabs = 0.15, tolrel = 4.0e-2;
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Giantomassi
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#%% keywords = NC, GW, SOC
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#%% description =
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#%% Test G0W0 with nspinor, Contour-deformation and Hilbert transform, no SOC
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#%%<END TEST_INFO>
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