mirror of https://github.com/abinit/abinit.git
87 lines
2.7 KiB
Plaintext
87 lines
2.7 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Preliminary step for test v9#106 (macro_uj=1) #
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# v9#107 (macro_uj=4) #
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# v9#108 (testirdden) #
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# v9#109 (lruj) #
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# #
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# Fe bcc 2 atomic supercell - ferromag.- PAW DJA 2010 & MT 2009 #
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#################################################################
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#Unit cell
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acell 3*5.42
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chkprim 0 # 0: do not check if uc primitive
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rprim 1.00 0.00 0.00
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0.00 1.00 0.00
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0.00 0.00 1.00
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#Spin polarization
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nsppol 2 #1 unpolarized / 2 polarized
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spinat 0 0 2.843062
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0 0 2.843062
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#Definition of the atom types
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ntypat 1
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znucl 26
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#Definition of the atoms
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natom 2
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typat 2*1 # atomic types
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xred
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0.0 0.0 0.0
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0.5 0.5 0.5
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ecut 8 # Energy cutoff
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pawecutdg 20 # pawecutdg > 2*ecut
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nband 25 # Fe_2 minband=17
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#Definition of the SCF procedure
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nstep 15 # max number SCF cycles
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tolvrs 10d-12
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#Definition of the k-point grid
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kptopt 1 # 1: automatic generation of k points
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ngkpt 3 3 3 # n x n x n
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nshiftk 1
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shiftk 0.5 0.5 0.5
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#Smearing
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occopt 4
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tsmear 0.05 eV
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#DFT+U
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usepawu 1 # 1 at lim dble cnt / 2 rnd m fld dle cnt
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lpawu 2 # ang moments corrrected
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#Save disk space & Miscelaneous
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prteig 0
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prtden 1 # This is the default value
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pp_dirpath "$ABI_PSPDIR"
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pseudos "26fe.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t105.abi, t106.abi, t107.abi, t108.abi, t109.abi
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#%% [files]
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#%% files_to_test =
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#%% t105.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium
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#%% [shell]
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#%% post_commands =
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#%% ww_cp t105o_WFK t106i_WFK;
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#%% ww_cp t105o_DEN t108i_DEN
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#%% [paral_info]
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#%% max_nprocs = 8
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#%% [extra_info]
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#%% authors = M. Torrent, D.J. Adams, L. MacEnulty
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#%% keywords = PAW,lruj,ujdet,DFTU
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#%% description =
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#%% Preliminary step for test 108:
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#%% bcc Fe ferromagnetic structure. Relatively low cut-offs and few k-points.
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#%% This test is done within GGA and magnetism in PAW formalism.
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#%% Wavefunction printed to be used in v9#106 and v9#107 tests.
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#%% Density is printed out to prepare v9#108 test.
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#%% topics = DFT+U
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#%%<END TEST_INFO>
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