mirror of https://github.com/abinit/abinit.git
96 lines
2.3 KiB
Plaintext
96 lines
2.3 KiB
Plaintext
# Crystalline silicon
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# Same physical test as in tutorial t31.in, but here
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# test the DOS using the tetrahedron method
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#
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ndtset 3
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#Dataset 1 : SCF calculation
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ngkpt1 2 2 2 # Use a rather loose grid for SCF calculation
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toldfe1 1.0d-10
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prtden1 1
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#Dataset 2 : selected k-points, to prepare cut3d analysis
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getden2 1
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getwfk2 1
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kptopt2 0
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nkpt2 3
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nband2 8
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iscf2 -2
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tolwfr2 1.0d-16
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istwfk2 1 1 1 # For the time being, use the simplest storage mode
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kpt2 0 0 0 # Gamma
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0 1/2 1/2 # X
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1/2 1/2 1/2 # L
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#Dataset 3 : partial DOS calculation
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iscf3 -3
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getden3 1
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getwfk3 1
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prtdos3 3
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natsph3 1
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iatsph3 2
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ratsph3 2.76 # This has been ajusted to give approximately 4 valence electrons per atom
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ngkpt3 4 4 4 # This is not sufficient for a nice DOS.
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# One should use ngkpt2 8 8 8
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tolwfr3 1.0d-16
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shiftk3 0.0 0.0 0.0 # Use a non-shifted k point grid, giving a much
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0.0 0.5 0.5 # better-looking DOS graph than the shifted one,
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0.5 0.0 0.5 # because tetrahedra with all four same energies
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0.5 0.5 0.0 # are avoided
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#Definition of the unit cell
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acell 3*10.18
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atom types
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ntypat 1
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znucl 14
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#Definition of the atoms
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natom 2
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typat 1 1
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xred 0.0 0.0 0.0
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1/4 1/4 1/4
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#Definition of the planewave basis set
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ecut 8.0
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#Definition of the k-point grid
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kptopt 1
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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#Definition of the SCF procedure
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nstep 10
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diemac 12.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.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 = t38.abi, t39.abi
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#%% [files]
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#%% files_to_test =
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#%% t38.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -ridiculous;
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#%% t38o_DS3_DOS_AT0002, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -ridiculous
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords =
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#%% description =
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#%% Test the computation of the partial DOS, using the linear tetrahedron method.
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#%% 2 Silicon atoms, in a diamond structure.
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#%% topics = AtomCentered
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#%%<END TEST_INFO>
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