mirror of https://github.com/abinit/abinit.git
88 lines
2.9 KiB
Plaintext
88 lines
2.9 KiB
Plaintext
# Crystalline AlAs : computation of the dense WFK
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ndtset 3
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# General input data for GS and WFK
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ecut 3
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nband 8
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# Ground state
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ngkpt1 4 4 4
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nshiftk 1
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shiftk 0.0 0.0 0.0
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tolvrs1 1.0d-18
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prtwf 1 # need GS wavefunctions for further runs
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kptopt 1
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prtden1 1
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kptopt1 1 # Automatic generation of k points, taking
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# into account the symmetry
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# Dense WFK
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iscf2 -2
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getden2 1
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ngkpt2 24 24 24
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tolwfr2 1.0d-20
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# Denser WFK for the double-grid
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iscf3 -2
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getden3 1
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ngkpt3 48 48 48
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tolwfr3 1.0d-20
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#######################################################################
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# Common input variables
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# Definition of the unit cell
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acell 3*10.61 # This is equivalent to 10.61 10.61 10.61
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rprim 0.0 0.5 0.5 # In tutorials 1 and 2, these primitive vectors
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0.5 0.0 0.5 # (to be scaled by acell) were 1 0 0 0 1 0 0 0 1
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0.5 0.5 0.0 # that is, the default.
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# Definition of the atom types
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ntypat 2 # There are two types of atom
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znucl 13 33 # The keyword "znucl" refers to the atomic number of the
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# possible type(s) of atom. The pseudopotential(s)
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# mentioned in the "files" file must correspond
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# to the type(s) of atom. Here, type 1 is the Aluminum,
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# type 2 is the Arsenic.
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# Definition of the atoms
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natom 2 # There are two atoms
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typat 1 2 # The first is of type 1 (Al), the second is of type 2 (As).
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xred 0.0 0.0 0.0
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0.25 0.25 0.25
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# Exchange-correlation functional
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ixc 1 # LDA Teter Pade parametrization
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# Definition of the SCF procedure
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nstep 25 # Maximal number of SCF cycles
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diemac 9.0 # Although this is not mandatory, it is worth to
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# precondition the SCF cycle. The model dielectric
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# function used as the standard preconditioner
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# is described in the "dielng" input variable section.
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# The dielectric constant of AlAs is smaller that the one of Si (=12).
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.fhi, PseudosTM_pwteter/33as.pspnc"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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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_nvhpc_*, eos_gnu_13.2_serial
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#%% test_chain = teph4mob_1.abi, teph4mob_2.abi, teph4mob_3.abi, teph4mob_4.abi, teph4mob_5.abi, teph4mob_6.abi, teph4mob_7.abi
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#%% [files]
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#%% files_to_test =
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#%% teph4mob_4.abo, tolnlines= 57, tolabs= 3.000e-02, tolrel= 6.000e-03
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = G. Brunin, M. Giantomassi
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#%% keywords = NC, DFPT, EPH
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#%% description = Generation of WFK files on dense k-meshes to prepare mobility calculations
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#%%<END TEST_INFO>
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