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本帖最后由 minagami 于 2015-12-23 00:54 编辑
我把check2xsf编译成功了，不过似乎还是没办法用Multiwfn帮助分析orz
参考了小木虫的这个帖子http://emuch.net/bbs/viewthread.php?tid=5406515强势增强CASTEP输出的工具：check2xsf （Windows版），命令和可输出文件类型见附件：
check2xsf.1
(10.04 KB, 下载次数 Times of downloads: 7)
我把其中关于输出文件的类型摘录如下：
.SH FORMATS
.LP
The following output formats are recognised.
.TP
.B \-\-cell
CASTEP .cell, cartesian cell, fractional co-ordinates. The output contains
just the lattice and positions blocks, so is not a valid input to CASTEP, but
can easily be made so.
.TP
.B \-\-cell_abc
CASTEP .cell, abc cell, fractional co-ordinates.
.TP
.B \-\-cell_abs
CASTEP .cell, cartesian cell, absolute co-ordinates.
.TP
.B \-\-cell_abc_abs
CASTEP .cell, abc cell, absolute co-ordinates.
.TP
.B \-\-cif
a very basic and rigid format which may be compatible with some CIF-reading
software.
.TP
.B \-\-cml
Chemical Markup Language.
.TP
.B \-\-cube
Gaussian cube. Atoms and at most one data set.
.TP
.B \-\-dx
Data Explorer. Data set only.
.TP
.B \-\-fdf
Siesta. Current support is very partial. If you want a density, you must
name the output file on the command line, the filename must end ".fdf",
and the density will appear in a corresponding ".RHO" file.
.TP
.B \-\-gnu
Gnuplot command file for 1D data.
.TP
.B \-\-null
Null output. Throw away all output, but still write some useful information
the input to stderr.
.TP
.B \-\-pdb
PDB
.TP
.B \-\-pdbn
PDB, but label the atoms with element symbol and number within that species,
e.g. C8, H24, Ca2, rather than just with element symbol. The whole string
can contain no more than four characters, so * is used for the numeric part
if it would not otherwise fit.
.TP
.B \-\-shelx
a subset of the SHELX97 format.
.TP
.B \-\-vasp
VASP output. One should almost certainly specify -R as well.
.TP
.B \-\-xplor
Xplor format. Data set only. The grid used in this format is offset by half
a grid cell compared to Castep, and as interpolating is inexact, this program
does not in this case. Also the grid axes are described in terms of a, b, c,
alpha, beta, gamma, so information about orientation in space is lost. To
produce a compatible pdb file of atomic co-ordinates, specify
.I \-Hc
when creating the pdb file.
.TP
.B \-\-xsf
XCrysDen format. Default. The only format in which multiple data sets are
supported.
.TP
.B \-\-xyz
XYZ format. Atoms only, no unit cell.
而在说明书里Multiwfn支持的文件格式如下：
虽然check2xsf里也可以输出.cube、.pdb、.xyz文件，不过这些文件里也只能包含有极少的一部分信息。
其中只有在.xsf文件里可以包含各种数据信息（毕竟这个程序的名字就是这个），我有时间再下个XCrysDen试试。。。
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发表于 Post on 2015-12-22 03:00:37
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