mirror of https://github.com/abinit/abinit.git
76 lines
1.6 KiB
Plaintext
76 lines
1.6 KiB
Plaintext
# Test for collinear dfpt response with B field (rfmagn input variable)
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# bcc Fe, low ecut, coarse kpt grid
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ndtset 2
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prtvol 1
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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 4.0
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nsppol 2 # separate wvf for spin up and spin dwn chanels
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nspinor 1 # scalar wavefunctions
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nspden 2 # upup and dndn conponents of density matrix only
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so_psp 0
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acell 3*5.42
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xred 0.0 0.0 0.0
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nband 22
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ecut 20.0
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tsmear 0.01
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occopt 3
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nstep 50
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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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istwfk 8*1
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kptopt 3
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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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#####################################################
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# Dataset 1 (gs run to get wf and den)
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#####################################################
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iscf1 7
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tolvrs1 1.0d-10
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#####################################################
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# Dataset 2 (dfpt run to get B-field response)
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#####################################################
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toldfe2 1.0d-6
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getwfk2 1
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rfmagn2 1
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rfdir2 0 0 1
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prtwf2 -1
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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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#%% test_chain = t66.abi
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#%% [files]
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#%% files_to_test =
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#%% t66.abo, tolnlines = 4, tolabs = 0.001, tolrel = 0.001, fld_options = -easy
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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.
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#%% First, ground state wf is computed, then dfpt calculation.
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#%% topics = DFPT
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#%%<END TEST_INFO>
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