[资源] 强势增强CASTEP输出的工具：check2xsf （Windows版）

Usage: check2xsf [-aAbBckmRsSvx] [--FORMAT] infile [outfile]

-a           rotate as though outputing in abc format
-A           accumulate (sum) requested bands
-b[=range]   include bands (as psi)
-B[=range]   include bands (as densities)
-c           include charge density
-d           read also a .chdiff file, constructing its name from
               the .cell or .check file given
-H           shift atoms by half a grid cell
-k=range     include given k-points (default 1) for bands
-l           list k-points in .cell output, not MP parameters
-L           produce (incorrect) left-handed abc output
-m[=a,b,c]   assume input is molecule, not crystal, and move by
               given nos of grid cells, or move automatically
-R           don't rescale densities
-s           include spin densities
-S=range     include given spins (0 or 1) for bands
-t=(x1,y1,z1)(x2,y2,z2)[(x3,y3,z3)]
             rotate coords so 1st vector becomes 2nd, using third
             vector as axis, else axis is perpendicular to others
-T=(x1,y1,z1)(x2,y2,z2)[(x3,y3,z3)]
             ditto, but first vec expressed in absolute coords
-v           be verbose (may be repeated)
-x           expand rhombohedral cell to cubic/hexagonal automatically
-x=(x1,y1,z1)(x2,y2,z2)(x3,y3,z3)
             re-express in new basis given in terms of old
-X=(x1,y1,z1)(x2,y2,z2)(x3,y3,z3)
             re-express in new basis given in absolute terms
-3           if swapping axes to convert lhs to rhs, third axis
               is special & first two swapped. Else first is special.

FORMAT is one of: xsf       XCrySDen (default)
                  cell      CASTEP .cell, cartesian and fractional
                  cell_abc                abc and fractional
                  cell_abs                cartesian and absolute
                  cell_abc_abs            abc and absolute
                  cml       Chemical Markup Language
                  cube      Gaussian cube
                  dx        OpenDX
                  fdf       Flexible Data Format (Siesta) (beta)
                  null      Discard output
                  pdb       PDB
                  pdbn      PDB with atoms numbered
                  vasp      VASP output
                  xplor     Xplor
                  xyz       XYZ

range specifies band numbers as "a,b-c,d"
-b and -B are mutually exclusive. Only one of the x and t options may be given

Input files ending .pdb are assumed to be in pdb format, otherwise
automatic detection of .cell or .check input. Compatible with
.check files from CASTEP 3.0 to 5.5 (and perhaps beyond).

Version 1.04, (c) MJ Rutter 2007, 2008, 2011 licenced under the GPL v2