mirror of https://github.com/abinit/abinit.git
95 lines
1.8 KiB
Plaintext
95 lines
1.8 KiB
Plaintext
#test on AlAs with and without nuclear dipole moments
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ndtset 2
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# first data set: normal ground state
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nucdipmom1
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0.0 0.0 0.0
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0.0 0.0 0.0
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# second data set: add nuclear dipole moment in z direction to Al site
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# nuclear dipoles are input in cartesian coords, atomic units
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# note that in atomic units, 1 unit of mag dipole = 2 bohr magnetons
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nucdipmom2
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0.0 0.0 10.0
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0.0 0.0 0.0
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# nuclear dipole moments break time reversal symmetry so do not use kptopt 1 or 2
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# symmetry will be lower in data set 2 case due to dipole in z direction on one site
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# turn off all symmetries
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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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kptrlatt
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4 4 -4
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-4 4 -4
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-4 4 4
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# nuclear dipoles always generate complex occupancies
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pawcpxocc 2
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paral_atom 0
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usexcnhat 0
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# tight convergence to force portability
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tolvrs 1.0D-12
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nstep 20
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# do not calculate forces or stresses with nuclear dipole moments
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# they are not coded, and furthermore for realistic values of the
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# dipole moment would be too small to have effects that could be
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# determined beyond the precision of the DFT approximations
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optforces 0
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optstress 0
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# use lots of output to check for presence of D_ij term due to nuclear dipoles
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pawprtvol -1
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prtwf 0
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prtden 0
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prteig 0
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ecut 5
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ecutsm 0.5
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pawecutdg 10
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nband 4
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acell 3*10.699
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rprim
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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xred
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3*0
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3*1/4
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znucl 13 33
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ntypat 2
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typat 1 2
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natom 2
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Al.GGA-PBE-rpaw-2.00.abinit, As.GGA-PBE-rpaw-2.10.abinit"
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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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#%% t32.abo, tolnlines = 18, tolabs = 0.0, tolrel = 0.0, fld_options = -easy;
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = J. Zwanziger
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#%% keywords = PAW
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#%% description = Test presence of nuclear magnetic dipole moments on atomic sites
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#%% topics = NMR, MagField
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#%%<END TEST_INFO>
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