mirror of https://github.com/abinit/abinit.git
97 lines
3.3 KiB
Plaintext
97 lines
3.3 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Test following variables: #
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# - irdden : read density from test v9#105 #
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# - prtdosm : printing of m-decomposed LDOS #
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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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#Tested input keywords
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irdden 1 # Read input density
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prtdosm 1 # print m-decomposed LDOS
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natsph 1 # on first atom using PAW radius
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iatsph 1 #
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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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#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 10 # max number SCF cycles
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tolwfr 10d-12
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iscf -3
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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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dmatpuopt 4 # normalization of occupation operator and hamiltonian
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#Save disk space & Miscelaneous
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prteig 0
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prtden 0
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prtwf 0
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prtdos 3 # Mandatory with prtdosm=1
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# print PROCAR file vasp format for projections on atomic like orbitals
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# uses prtdos 3 fractions
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prtprocar 2
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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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#%% t108.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -ridiculous;
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#%% t108o_DOS_AT0001, tolnlines = 48, tolabs = 3.000e+01, tolrel = 1.1e-01, fld_options = -ridiculous
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# for the moment do not test PROCAR file - this version depends on the wave function phase with arbitrary sign
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# PROCAR_0000, tolnlines = 0, tolabs = 1.000e-03, tolrel = 1.000e-03, fld_options = -ridiculous
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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
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#%% keywords = PAW
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#%% description =
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##%% Test of irdden and prtdosm input keyword.
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#%% Density from test 105 is read; then a non self-consistent calculation
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#%% is done and the m-decomposed LDOS on the first atom is printed out.
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#%% The BCC structure is slightly distorted, in order to decrease the symmetry
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#%% and the degeneracies, and allow better portability.
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#%% (perhaps PROCAR file could be tested again).
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#%% topics = DFT+U, AtomCentered
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#%%<END TEST_INFO>
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