mirror of https://github.com/abinit/abinit.git
148 lines
3.0 KiB
Plaintext
148 lines
3.0 KiB
Plaintext
# -----------------------------------------------------------------
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# Orbital interaction in Copper
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# -----------------------------------------------------------------
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ndtset 4
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jdtset 1 2 3 4
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#jdtset 1 2 3 4
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pawprtvol 3
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paral_kgb 0
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# -----------------------------------------------------------------
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# Parameters common to all datasets
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# -----------------------------------------------------------------
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# Convergence parameters
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nstep 20
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nline 5
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nnsclo 2
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ecut 8.0
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pawecutdg 12.0
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#tolvrs 1.0d-15
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tolwfr 1.0d-10
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occopt 3
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tsmear 0.0036749
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# Physical parameters
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natom 1
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ntypat 1
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typat 1
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znucl 29.0
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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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chkprim 0
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acell 3*6.822
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rprim 0.5 0.5 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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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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nsym 1
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nband 30
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pawovlp -1
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# -----------------------------------------------------------------
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# First dataset
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# -----------------------------------------------------------------
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nsym1 0
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# -----------------------------------------------------------------
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# Second dataset
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# -----------------------------------------------------------------
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getden2 -1
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nstep2 20
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nnsclo2 3
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nline2 3
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# -----------------------------------------------------------------
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# Third dataset
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# -----------------------------------------------------------------
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getwfk3 2
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getden3 2
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nbandkss3 2
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kssform3 3
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prtdos3 3
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plowan_compute3 1
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plowan_bandi3 5
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plowan_bandf3 10
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plowan_natom3 1
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plowan_iatom3 1
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plowan_nbl3 1
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plowan_lcalc3 2
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plowan_projcalc3 5
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plowan_realspace3 1
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plowan_nt3 2
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plowan_it3 0 0 0 1 0 0
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# -----------------------------------------------------------------
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# Fourth dataset, to print the band structure along critical lines
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# -----------------------------------------------------------------
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getden4 2
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nbandkss4 2
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kssform4 3
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pawfatbnd4 1
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plowan_compute4 1
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plowan_bandi4 5
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plowan_bandf4 10
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plowan_natom4 1
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plowan_iatom4 1
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plowan_nbl4 1
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plowan_lcalc4 2
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plowan_projcalc4 5
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#Parameters (to uncomment) for bands structure
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iscf4 -2
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kptopt4 -5
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ndivk4 10 5 7 7 11
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kptbounds4 0.0 0.0 0.0 #Gamma
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0.0 1/2 1/2 #X
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1/4 1/2 3/4 #W
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1/2 1/2 1/2 #L
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0.0 0.0 0.0 #Gamma
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3/8 3/8 3/4 #K
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Cu_LDA_abinit"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% need_cpp_vars = !HAVE_MPI_IO_DEFAULT, !HAVE_NETCDF_DEFAULT
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#%% [files]
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#%% files_to_test =
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#%% t76.abo, tolnlines = 5, tolabs = 1.0E-15, tolrel = 1.0E-20, fld_options =
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = A. Gerossier, B. Amadon
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#%% keywords = PAW, Projected_Wannier
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#%% description =
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#%% Calculation of Projected Wannier functions and compute band structure
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#%% in the d orbital Wannier basis
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#%% topics = Wannier, ElecBandStructure
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#%%<END TEST_INFO>
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