mirror of https://github.com/abinit/abinit.git
115 lines
2.4 KiB
Plaintext
115 lines
2.4 KiB
Plaintext
ecut 12
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ngkpt 2 2 2
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prt1dm 1
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prtpot 1
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prtvol 2
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ndtset 7
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magcon_lambda 0.05
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ratsm 0.05
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nspinor 2 nspden 4
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so_psp 0
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getwfk -1
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# DS 1 : no constraint
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magconon1 0
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spinat1 0 0 3
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# DS 2 constrained direction, non collinear spin
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magconon2 1
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spinat2 0 0 3
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# DS 3 constrained direction y, start from different spin wf (DS 2 along z), non collinear spin
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magconon3 1
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spinat3 0 3 0
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toldfe3 1.e-14
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prtvol3 1 # Turn off printing of minimum magnetization location, because not portable
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nstep3 51
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# DS 4 constrained direction and amplitude, non collinear spin
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magconon4 2
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magcon_lambda4 0.01
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spinat4 0 1.5 0
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toldfe4 1.e-14
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prtvol4 1 # Turn off printing of minimum magnetization location, because not portable
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nstep4 10
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# DS 5 : no constraint, collinear spin
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magconon5 0
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spinat5 0 0 3
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nspinor5 1
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nspden5 2
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nsppol5 2
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getwfk5 0
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nband5 6
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# DS 6 constrained direction, collinear spin
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magconon6 1
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spinat6 0 0 3
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nspinor6 1
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nspden6 2
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nsppol6 2
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getwfk6 0
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nband6 6
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nstep6 24
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# DS 7 constrained direction and amplitude, collinear spin
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magconon7 2
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spinat7 0 0 3
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nspinor7 1
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nspden7 2
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nsppol7 2
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getwfk7 0
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nband7 6
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nstep7 18
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nband 14
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occopt 7
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tsmear 0.01
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toldfe 1.e-10
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nstep 40
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acell 3*5.328
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kptopt 4
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shiftk 0 0 0
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znucl 26
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ntypat 1
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typat 1
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natom 1
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xred 0 0 0
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rprim
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-0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/26fe.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% exclude_builders = eos_gnu_13.2_serial
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#%% [files]
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#%% files_to_test =
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#%% t05.abo, tolnlines = 58, tolabs = 1.1e+1, tolrel = 1.1e+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 = M. Verstraete
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#%% keywords = magnetic_constraint
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#%% description = Test magnetic constraint code. Variables magconon and magcon_lambda. BCC iron with low cutoff
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#%% and kpts, non collinear spin case with nspden=4 imposed. First normal case then constrain direction only
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#%% along z (DS2), along y (DS3) and impose value of vector (DS4). Then work in the collinear case, unconstrained (DS5),
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#%% with constrained direction (DS6), and constrained direction and value (DS7).
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#%% Total energy in DS1, DS2, DS3 and DS5 are identical (good). Should be also identical in DS6 , but not the case at present.
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#%% Also, the results for DS3 are NOT really portable, hence the very large tolerances.
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#%% Revised by XG
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#%% topics = spinpolarisation, MagMom
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#%%<END TEST_INFO>
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