mirror of https://github.com/abinit/abinit.git
89 lines
1.8 KiB
Plaintext
89 lines
1.8 KiB
Plaintext
# example of orbmag calculation of chemical shielding. system is
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# Ne atom at center of an empty box.
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#
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# for an atom, use a single k pt at Gamma
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kptopt 0
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nkpt 1
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kpt 3*0.0
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# for a solid, one would use kptopt 3 and ngkpt 8 8 8 (say)
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nband 4
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occopt 1
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# dipole of strength 1, in direction x, on atom 1
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nucdipmom 1.0 0.0 0.0
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# no symmetries--in general a single dipole in the unit cell
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# destroys TR symmetry and most if not all spatial symmetries
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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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ndtset 2
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# two datasets, first is ground state
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tolvrs1 1.0D-18
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nstep1 25 # added to force stop on automatic tests, in general should be larger
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# second is DDK perturbation, in all 3 directions,
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# with orbmag 2 (or 1) to trigger orbmag calculation at
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# the end of the DDK
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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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tolwfr2 1.0D-20
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nstep2 10
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# lamb shielding for core electrons of this PAW set
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lambsig 341.0D-6
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# ecut 30 gives better convergence
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ecut 15
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pawecutdg 30
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# some flags that orbmag and nucdipmom require
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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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# cubic box 20 bohr/side
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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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#%% tnuc_4.abo, tolnlines= 65, tolabs= 1.1e-5, tolrel= 1.01e0
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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 =
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#%% topics = NMR, DFPT
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#%%<END TEST_INFO>
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