mirror of https://gitlab.com/QEF/q-e.git
68 lines
2.1 KiB
Plaintext
68 lines
2.1 KiB
Plaintext
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#------------------------------------------------------------------------
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# This is an XCRYSDEN k-Path File. Here you will find the
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# data about the selected special k-point coordinates !!!
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#------------------------------------------------------------------------
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#------------------------------------------------------------------------
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# WARNING:
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# special k-point coordinates in this file are in "CRYSTAL"
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# (i.e. fractional) coordinates, which are expressed either
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# in the basis of "primitive" or "conventional" reciprocal
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# lattice vectors. See below !!!
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#------------------------------------------------------------------------
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k-point coordinates are expressed in the basis: PRIMITIVE
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#
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# #-------------------------------------#
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# # INTEGER FORM of k-point COORDINATES #
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# #-------------------------------------#
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#
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# some programs want an integer form of k-point coordinates,
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# this looks like:
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#
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# k-point == (M*kx, M*ky, M*kz), where M is an integer multiplier
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#
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# Actual k-point coordinates are then calculated as:
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#
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# k-point == 1/M * (M*kx, M*ky, M*kz)
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#------------------------------------------------------------------------
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Multiplier M: 58
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Integer form of k-point coordinates (M*kx,M*ky,M*kz,label):
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0 0 0 K.1
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-29 29 0 K.2
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-18 40 0 K.3
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18 18 0 K.4
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18 18 29 K.5
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0 0 29 K.6
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-29 29 29 K.7
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-18 40 29 K.8
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#
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# #----------------------------------#
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# # REAL FORM of k-point COORDINATES #
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# #----------------------------------#
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#
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Real form of k-point coordinates (kx,ky,kz,label):
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0.0000000000 0.0000000000 0.0000000000 K.1
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-0.5000000000 0.5000000000 0.0000000000 K.2
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-0.3103448276 0.6896551724 0.0000000000 K.3
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0.3103448276 0.3103448276 0.0000000000 K.4
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0.3103448276 0.3103448276 0.5000000000 K.5
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0.0000000000 0.0000000000 0.5000000000 K.6
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-0.5000000000 0.5000000000 0.5000000000 K.7
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-0.3103448276 0.6896551724 0.5000000000 K.8
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#
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# #-------------#
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# # END of FILE #
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# #-------------#
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#
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