mirror of https://github.com/abinit/abinit.git
95 lines
1.8 KiB
Plaintext
95 lines
1.8 KiB
Plaintext
# test DDK and orbital magnetism response with nuclear dipole moment
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# metallic Na
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# also tests reading of Lamb shielding from PAW data set file
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#
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# ecut and other parameters are set very very loose for a fast test
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# unconverged, use ecut at least 20 for convergence
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ecut 5
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pawecutdg 10
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# limit steps to speed test
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nstep 10
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# this is very loose, should be at least ngkpt 3*12 or more
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ngkpt 3*4
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nucdipmom
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1.0 0.0 0.0
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# metallic occupancy with empty bands
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occopt 7
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nband 8
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ndtset 2
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#tolvrs should be tighter in real runs, say 1.0D-18
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tolvrs1 1.0D-12
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prtwf1 1
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# tolwfr should be tighter in real runs, say 1.0D-20
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tolwfr2 1.0D-14
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getwfk2 -1
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prtwf2 0
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rfddk2 1
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rfdir2 1 1 1
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iscf2 -3
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orbmag2 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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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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prteig 0
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prtden 0
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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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acell 3*8.12582223
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rprim -0.500000000000000 0.500000000000000 0.500000000000000
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0.500000000000000 -0.500000000000000 0.500000000000000
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0.500000000000000 0.500000000000000 -0.500000000000000
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natom 1
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ntypat 1
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typat 1
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znucl 11
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xred 0.000000000000000 0.000000000000000 0.000000000000000
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pp_dirpath="$ABI_PSPDIR/Psdj_paw_pbe_std/"
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pseudos="Na.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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#%% t143.abo, tolnlines= 90, tolabs= 1.5E-5, 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 = Orbital magnetism in metallic sodium
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#%% topics = NMR, MagField
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#%%<END TEST_INFO>
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