mirror of https://github.com/abinit/abinit.git
89 lines
2.0 KiB
Plaintext
89 lines
2.0 KiB
Plaintext
# test orbital magnetism using discretized DDK wavefunctions
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# AlP solid
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# unconverged, use at least 20 for convergence
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ecut 5
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pawecutdg 10
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#nuclear magnetic dipole moment on Al site
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#size 1 in a.u. along x axis
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nucdipmom
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3*0.0 1.00000 0.0 0.0
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# Lamb shielding on Al site
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lambsig 0.0D0 766.76D-6
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# for production runs, tolwfr 1.0D-18 would be a better choice
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tolwfr 1.0D-12
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# berryopt needs to be told to do the calculation in all three directions
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rfdir 1 1 1
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berryopt -2 # triggers discretized DDK wavefunctions
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orbmag 2
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istwfk *1
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kptopt 3
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nsym 1
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symrel 1 0 0 0 1 0 0 0 1
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symmorphi 0
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# severely unconverged, use 12 12 12 at least
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# for convergence. Discretized wavefunction
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# derivatives converge very slowly with kpt
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# mesh, the DFPT version (see test v9[140] is
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# in general to be preferred.
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ngkpt 3*2
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nshiftk 4
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shiftk 3*1/2
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1/2 0 0
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0 1/2 0
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0 0 1/2
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nstep 30
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optforces 0
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optstress 0
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pawcpxocc 2
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usexcnhat 0
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paral_atom 0
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paral_kgb 0
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nband 4
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acell 3*10.3008969711
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rprim 0.000000000000000 0.500000000000000 0.500000000000000
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0.500000000000000 0.000000000000000 0.500000000000000
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0.500000000000000 0.500000000000000 0.000000000000000
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natom 2
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ntypat 2
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typat 1 2
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znucl 15 13
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xred 0.250000000000000 0.250000000000000 0.250000000000000
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0.000000000000000 0.000000000000000 0.000000000000000
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pp_dirpath="$ABI_PSPDIR/Psdj_paw_pbe_std/"
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pseudos="P.xml, Al.xml"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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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#%% t144.abo, tolnlines= 14, tolabs= 3.0e-9, tolrel= 1.0
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = J. Zwanziger
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#%% keywords = PAW
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#%% description = Calculate chemical shielding in solid AlP with discretized wavefunctions
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#%% topics = NMR, MagField
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#%%<END TEST_INFO>
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