mirror of https://github.com/abinit/abinit.git
60 lines
1.3 KiB
Plaintext
60 lines
1.3 KiB
Plaintext
#
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# preliminary test for spin current calculation input variable prtspcur
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# main contribution comes from Spin-Orbit terms of pseudopotential.
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#
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# This test is for a SC primitive cell of lead (Pb) with a HGH pseudopotential
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#
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# calculate then print out spin currents:
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# sigma_x along x, y, z
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# sigma_y along x, y, z
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# sigma_z along x, y, z
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#
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# for bulk systems, this should cancel, with no net current of any spin
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prtspcur 1
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ecut 5.0
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ngkpt 1 1 1
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istwfk 1
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kptopt 3
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nshiftk 1
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shiftk 0.0 0.0 0.0
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rprim 1 0 0 0 1 0 0 0 1
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natom 1
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typat 1
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xred
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0 0 0
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nspinor 2
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so_psp 2
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nline 8 # This is to expedite the convergence of higher-lying bands
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tolwfr 1.0d-10
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acell 3*3.5058 Angstr # = NN distance: fccubic lattice = 4.958 Angstr
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nband 10
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occopt 7 # include metallic occupation function with a small smearing
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tsmear 0.001
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nstep 40
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ntypat 1
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znucl 82
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/82pb.4.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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#%% t46.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = M. Verstraete
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#%% keywords =
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#%% description =
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#%% preliminary spin current output test: output x y z- spin current density in x,y,z directions
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#%%<END TEST_INFO>
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