mirror of https://github.com/abinit/abinit.git
78 lines
1.9 KiB
Plaintext
78 lines
1.9 KiB
Plaintext
# Test for non-collinear dfpt response of simple metal to B field at q/=0
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# bcc bulk Fe, low ecut, coarse kpt grid,
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# perturbing magnetic field is parallel to gs spin orientation
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nsym 1
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prtvol 1
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#---Structure-----------------------------------------------------
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natom 1
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znucl 26
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ntypat 1
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typat 1
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spinat 0.0 0.0 2.15
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acell 3*5.42
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xred 0.0 0.0 0.0
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rprim -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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#---Approximations------------------------------------------------
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ixc 7 # LSDA from libxc
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nsppol 1 # single spin polarization channel
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nspinor 2 # use spinorial wavefunctions
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nspden 4 # and a 4-component density matrix
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so_psp 0 # no Spin Orbit coupling
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nband 16
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ecut 30.0
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tsmear 0.01
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occopt 3
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#---K-point grid--------------------------------------------------
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kptopt 3
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istwfk 8*1
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.0
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#---Other---------------------------------------------------------
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prtdensph 1
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nstep 50
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toldfe 1.0d-3
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ixcrot 3 # direct evaluation of the xc potential
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tim1rev 0 # perturbation breaks time reversal symmetry
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irdwfk 1
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rfmagn 1
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rfdir 0 0 1
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nqpt 1
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qpt 0.5 0.0 0.0
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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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#%% test_chain = t67.abi,t68.abi,t69.abi,t70.abi
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#%% [files]
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#%% files_to_test =
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#%% t68.abo, tolnlines = 10, tolabs = 0.11,tolrel = 0.02 , fld_options=-easy
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#%% [shell]
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#%% post_commands = ww_mv t68i_WFK t69i_WFK
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = S. PROKHORENKO
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#%% keywords = DFPT
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#%% description =
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#%% Response of magnetic metal to external magnetic field at q/=0.
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#%% First, ground state wfs are computed, then dfpt calculation is performed.
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#%% topics = DFPT
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#%%<END TEST_INFO>
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