mirror of https://gitlab.com/QEF/q-e.git
50 lines
2.3 KiB
Plaintext
50 lines
2.3 KiB
Plaintext
# MINT input (MINpuT) file that outputs structural information for a graphene flake twisted with respect to an hBN substrate
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# Specify the format of the flake and substrate input files based on the DFT code
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INPUT_FORMAT CIF # JDFTx, CIF
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# Specify the format that the lattice and ionpos of the MINT system should be dumped in
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OUTPUT_FORMAT CIF # JDFTx, XSF, CIF, PWscf, POSCAR
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# Include files to specify a unitcell of the substrate material
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SubstrateCIF hBN.cif
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# Include files to specify a unitcell of the flake material
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FlakeCIF graphene.cif
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# Specify whether to use the hydrogen termination scheme for the flake
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FlakeTermination Y #
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TermAtomDist 1.09 Angstrom
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# JDFTx specific hyperplane constraint commands for the flake
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FlakeEdgeHPC N # To be implemented: Y/N add hyperplane constraints to the flake edges
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FlakeXCOMHPC N # To be implemented: Y/N constrain the flake's X-COM
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FlakeYCOMHPC N # To be implemented: Y/N constrain the flake's Y-COM
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FlakeRotaHPC N # To be implemented: Y/N constrain the flake's rotation
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# Specify the Flake's: size, shape, shift, and rotation
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FlakeSupercell 4 4 # can be fractional
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# FlakeCut [center-x] [center-y] [normal-x] [normal-y] [latticeFlake, bohr, Angstrom]
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FlakeCut 8 0 -1 0 bohr
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FlakeCut 0 2 0 1 bohr
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FlakeCut 0 14 0 -1 bohr
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FlakeCut 5 11.5 -1 -1 bohr
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FlakeCut -1 4 1 1 bohr
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FlakeCut -5 0 1 0 bohr
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FlakeRotate 45 deg 1.333333 1.333333 latticeFlake # [angle] [rad/deg] [x] [y] [latFlake, bohr, Angstrom]
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FlakeShift 1.0 0.0 latticeSubstrate # [x] [y] [latFlake, latSubstrate, bohr, Angstrom]
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# Used to generate a substrate supercell that accommodates the flake
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MinVacuumPad 5.0 8.0 bohr # Minimum distance between periodic flake images
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# The two numbers correspond to the substrate lattice directions
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# 0.0 can be used to indicate a commensurate lock-in
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InterlayerDistance 5.0 bohr # Distance between top of substrate and bottom of flake
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LatticeVectorC 0.0 0.0 25.0 bohr # The third non-planar lattice vector
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# The user should think carefully about what this should be
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# Choose it large enough in the z-dir for a 2D system
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# The first two values can be used for stacking registry
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