mirror of https://github.com/abinit/abinit.git
73 lines
2.1 KiB
Plaintext
73 lines
2.1 KiB
Plaintext
# Heterojunction Si/Ge , to prepare data for macroave analysis
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#Print density and potential
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prtvhxc 1 prtden 1
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#Definition of occupation numbers
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occopt 4
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nband 22
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#Definition of the k-point grid
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kptopt 1 # Option for the automatic generation of k points, taking
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# into account the symmetry
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ngkpt 4 4 1
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nshiftk 1
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shiftk 0.5 0.5 0.0
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#Definition of the unit cell
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acell 4.8190801611E+00 4.8187974666E+00 3.5419271007E+01
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#Definition of the atom types
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ntypat 2
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znucl 14 32
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#Definition of the atoms
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natom 8
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typat 4*1 4*2
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xred 0.0000000000E+00 0.0000000000E+00 6.0148651472E-04
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5.0000000000E-01 0.0000000000E+00 1.2497186860E-01
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5.0000000000E-01 5.0000000000E-01 2.5002813139E-01
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0.0000000000E+00 5.0000000000E-01 3.7439851348E-01
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0.0000000000E+00 0.0000000000E+00 4.9976285433E-01
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5.0000000000E-01 0.0000000000E+00 6.2503776696E-01
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5.0000000000E-01 5.0000000000E-01 7.4996223303E-01
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0.0000000000E+00 5.0000000000E-01 8.7523714566E-01
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chksymbreak 0
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#Exchange-correlation functional
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ixc 1 # LDA Teter Pade parametrization
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#Definition of the planewave basis set
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ecut 5.0 # Maximal kinetic energy cut-off, in Hartree
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ecutsm 1.0
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#Definition of the SCF procedure
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nstep 40 # Maximal number of SCF cycles
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toldff 5.0d-5
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diemac 20
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/14si.pspnc, 32ge_lda.fhi"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t42.abi, t43.abi, t44.abi, t45.abi
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#%% [files]
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#%% files_to_test = t42.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options=-easy
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#%% [shell]
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#%% post_commands =
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#%% ww_cp t42o_VHXC t43_VHXC;
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#%% ww_cp t42o_VHXC t44_VHXC;
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#%% ww_cp t42o_DEN t45_DEN
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC
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#%% description =
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#%% Si/Ge heterojunction : 4 layer each. Output the density and potential.
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#%% Prepare the macroaverage analysis, see next tests.
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#%%<END TEST_INFO>
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