mirror of https://github.com/abinit/abinit.git
86 lines
1.3 KiB
Plaintext
86 lines
1.3 KiB
Plaintext
#### MnO AFM non-collinear spins along [111]; ddk with ixcrot=1
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nsym 1
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ecut 5
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ixc 7
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##### K-POINTS
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kptopt 3
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ngkpt 3*2
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shiftk 0.5 0.5 0.5
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chksymbreak 0
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# mixing
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diemix 0.8
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diemixmag 0.8
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diemac 20
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# crystal def.
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natom 4
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ntypat 2
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typat 1 1 2 2
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znucl 25 8
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chkprim 0
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acell 3*4.50 Angstrom
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rprim 0.0 1/2 1/2
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1/2 0.0 1/2
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1.0 1.0 0.0
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xred
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0 0 0
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0.0 0.0 0.5
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0.5 0.5 0.25
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0.5 0.5 0.75
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# Magnetism
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so_psp 1 1
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nsppol 1
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nspden 4
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nspinor 2
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prtdensph 1
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spinmagntarget 0
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spinat
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5 5 5
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-5 -5 -5
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6*0
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# dataset 2: ddk
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ixcrot 1
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irdwfk -1
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iscf -3
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tolwfr 1.0E-16
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rfelfd 2
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rfdir 1 0 0
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nqpt 1
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qpt 0.0 0.0 0.0
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nband 42
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nline 12
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nstep 20
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# printing options
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prtden 0
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prteig 0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Mn-sp-r_LDA_1012_dojov0.4.psp8, O-r_LDA_1012_dojov0.4.psp8"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t71.abi, t72.abi, t73.abi, t74.abi, t75.abi, t76.abi, t77.abi, t78.abi, t79.abi, t80.abi
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#%% [files]
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#%% files_to_test =
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#%% t72.abo, tolnlines =0, tolabs =0, tolrel = 1.0E-8, fld_options=-medium ;
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [shell]
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#%% post_commands = ww_cp t72o_1WF13 t75i_1WF13
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#%% [extra_info]
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#%% authors = E. Bousquet
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#%% keywords = DFPT, ddk, non-collinear, SOC
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#%% description = DFPT in non-collinear magnetism: ddk with ixcrot=1
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#%%<END TEST_INFO>
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