mirror of https://github.com/abinit/abinit.git
81 lines
1.5 KiB
Plaintext
81 lines
1.5 KiB
Plaintext
# test DDK and orbital magnetism response with nuclear dipole moment
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# Neon atom in a box
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ndtset 2
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#nuclear magnetic dipole moment,
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#size 1 in a.u. along x axis
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nucdipmom 1.0 0.0 0.0
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# ground state convergence
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tolvrs1 1.0D-18
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# ddk convergence
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tolwfr2 1.0D-20
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rfddk2 1
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rfdir2 1 1 1
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iscf2 -3
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getwfk2 -1
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orbmag2 2
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lambsig2 341.86D-6
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kptopt 0
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nkpt 1
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kpt 3*0.0
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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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istwfk *1
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enunit 2
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nstep 500
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ecut 5 # much too small for real studies
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pawecutdg 6 # much too small for real studies
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# ecut 30 # these values give converged orbital magnetism value
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# pawecutdg 60
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nband 4
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# nuclear dipole requires the following settings
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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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# Structural parameters
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acell 3*20.0
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natom 1
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ntypat 1
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typat 1
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znucl 10
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# Ne atom at center of box
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xred
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3*1/2
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pp_dirpath="$ABI_PSPDIR/Psdj_paw_pbe_std/"
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pseudos="Ne.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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#%% t44.abo, tolnlines= 19, tolabs= 1.0e-7, tolrel= 1.8E-3
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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 for isolated neon atom
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#%% topics = NMR, MagField
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#%%<END TEST_INFO>
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