mirror of https://github.com/abinit/abinit.git
117 lines
2.4 KiB
Plaintext
117 lines
2.4 KiB
Plaintext
# Sn in diamond structure; 2 special points; low ecut.
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# Test of the spin-orbit interaction
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ndtset 7
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#First dataset, no spin-orbit, no spin-doubling of wavefunctions
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nband1 4
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prtden1 1
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#Second dataset, no-spin-orbit, spin-doubling of wavefunctions
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nband2 8
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nspinor2 2 so_psp2 0
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#Third dataset, spin-orbit, spin-doubling of wavefunctions
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nband3 8
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nspinor3 2
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prtden3 1
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#Fourth dataset, the Gamma point without spin-orbit, in the
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# density obtained without spin-orbit
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nband4 8
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getden4 1
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iscf4 -2
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kptopt4 0
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nkpt4 1
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kpt4 0.0 0.0 0.0
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tolwfr4 1.0d-12
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#Fifth dataset, the Gamma point without spin-orbit,
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#with spin-doubling of wavefunctions, in the
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# density obtained without spin-orbit
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nband5 16
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nspinor5 2
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so_psp5 0
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getden5 1
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iscf5 -2
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kptopt5 0
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nkpt5 1
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kpt5 0.0 0.0 0.0
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tolwfr5 1.0d-12
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#Sixth dataset, the Gamma point with spin-orbit, in the
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# density obtained without spin-orbit
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nband6 16
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nspinor6 2
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getden6 1
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iscf6 -2
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kptopt6 0
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nkpt6 1
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kpt6 0.0 0.0 0.0
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tolwfr6 1.0d-12
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#Seventh dataset, the Gamma point with spin-orbit, in the
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# density obtained with spin-orbit
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nband7 16
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nspinor7 2
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getden7 3
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iscf7 -2
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kptopt7 0
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nkpt7 1
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kpt7 0.0 0.0 0.0
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tolwfr7 1.0d-12
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#Common data
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acell 3*12.27
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ecut 3
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enunit 2
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natom 2
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nbdbuf 0
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kptopt 1
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kptrlatt -2 2 2
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2 -2 2
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2 2 -2
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shiftk 3*0.5d0
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nstep 10
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ntypat 1
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occopt 1
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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toldfe 1.0d-10
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typat 1 1
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xred 3*0.00d0 3*0.25d0
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znucl 50
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/50sn.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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#%% t74.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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#%% keywords =
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#%% authors = Unknown
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#%% description =
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#%% Tin in the diamond structure, with 2 special points
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#%% Test the effect of spin-orbit coupling, especially the
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#%% electronic structure.
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#%% Degeneracies at Gamma are correct !
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#%% (note that ecut and nkpt are too low for quantitative accuracy)
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#%% Without spin-orbit (in eV), dataset 4:
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#%% -8.82682 1.26955 (x3) 1.30262 3.45296 (x3)
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#%% With spin-orbit (in eV), dataset 6:
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#%% -8.82682 0.75225 1.30262 1.50965 (x2) 3.07128 3.62556 (x2)
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#%% topics = spinpolarisation
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#%%<END TEST_INFO>
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