mirror of https://github.com/abinit/abinit.git
84 lines
1.6 KiB
Plaintext
84 lines
1.6 KiB
Plaintext
# TiO2
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# GW calculations test PPM-HL: other schemes to treat invalid frequencies.
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ndtset 3
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#istwfk *1
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ecut 10
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ecutwfn 10
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ecutsigx 10
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nband 40 # number of (occ and empty) bands to be computed
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# DATASET 1 : WFK calculation
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tolwfr1 1.0d-12
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# DATASET 2: screening calculation
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optdriver2 3
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getwfk2 -1
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ecuteps2 1.1
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nband2 40
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inclvkb2 0
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# DATASET 3: sigma calculation
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optdriver3 4
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symsigma3 1
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getwfk3 -2
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getscr3 -1
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#################### COMMON PART #########################
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ppmodel 2
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gw_invalid_freq 2
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nkptgw 1
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kptgw 0.0 0.0 0.0
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bdgw 24 25
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nstep 20
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diemac 4.0
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tolvrs 1d-10
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# Definition of the k-point grid
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occopt 1 # Semiconductor
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0 # Gamma-centered because we want k = G0/2
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# Definition of the atom types
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znucl 22 8
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ntypat 2
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typat 2*1 4*2
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natom 6
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acell 3*8.68
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rprim 1. 0. 0. 0. 1. 0. 0. 0. 1.
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xred
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0.000000000 0.000000000 0.000000000
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0.500000000 0.500000000 0.500000000
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0.303779258 0.303779258 0.000000000
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0.696220742 0.696220742 0.000000000
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0.803779258 0.196220742 0.500000000
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0.196220742 0.803779258 0.500000000
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pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter"
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pseudos "22ti.12.hgh, 8o.6.hgh"
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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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#%% t41.abo, tolnlines = 1, tolabs = 1.010e-03, tolrel = 4.000e-05, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = T. Rangel
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#%% keywords = GW
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#%% description =
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#%% TiO2
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#%% GW calculations with PPM-HL treating invalid frequencies in different ways.
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#%%<END TEST_INFO>
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