* * * README for running XCRYSDEN under CYGWIN * * *
________________________________________________________________________
1. SOFTWARE REQUIREMENTS
To run XCrySDen (pre-compiled) package under CYGWIN you will need the
following cygwin packages:
* bash
* bc
* coreutils
* gawk
* grep
* gzip
* ImageMagick
* less
* more
* opengl
* tcltk
Note that the cygwin version of xcrysden does not require X-server
(i.e. xorg-server).
2. RUNNING DIRECTLY FROM WINDOWS
You can create an xcrysden launcher (icon) on the Windows desktop as
follows:
1. edit the file "xcrysden.bat" so as to specify the locations of
cygwin and xcrysden installations.
2. copy the so-edited "xcrysden.bat" to desktop
You should execute the following command when you use XCrySDen for the first time.% xcConfigure $XCRYSDEN_TOPDIRPlease answer the questions.Do you have a CRYSTAL-95/98/03 package ([y]es/[n]o): nSpecify printing command (default: lpr -h): lprDo you want to enable the "babel" program ([y]es/[n]o): nDo you want to enable the ImageMagick's "convert" program ([y]es/[n]o): yWhich image conversion program (default: /app/local/bin/convert)o you want to enable the "whirlgif" program ([y]es/[n]o): nDo you want to enable the "mpeg_encode" program ([y]es/[n]o): nIt is possible to change the setting by modifying $HOME/.xcrysden/custom-definitions file.Please execute the following command to start the XCrySDen.% xcrysden
世全:关于你要的这三种分析,只需要在fdf文件中加入这些项目的关键词就行
Mulliken布居分析:WriteMullikenPop 1(直接在标准输出中有分析)
(赝)价电子电荷密度:SaveRho T(得到.RHO文件)
差分(赝)价电荷密度:SaveDeltaRho T(得到.DRHO文件)
原子实电荷密度 :SaveIonicCharge T(得到.IOCH文件)
总的电荷密度(包含原子实和价电子的):SaveTotalCharge T(得到.TOCH)
关于画图处理,凡是按照Mesh点输出的文件,都可以用rho2xsf处理,相关的使用如果不熟悉的话,可以参考帖子:http://muchong.com/bbs/viewthread.php?tid=2482325&fpage=1
呵呵,谢了广平兄,我去试试
呵呵,广平兄按你的方法我已经的到了电荷密度的.xsf文件,但是要得到图像是不是要装XCrySDen,怎么我装的时候老是会出现问题
quan@quan-desktop:~/XCrySDen$ source ~/.bashrc
quan@quan-desktop:~/XCrySDen$ . ~/.profile
quan@quan-desktop:~/XCrySDen$ source ~/.cshrc
bash: /home/quan/.cshrc: 没有那个文件或目录
quan@quan-desktop:~/XCrySDen$
不知道是怎么回事,你们用是那个版本的XCrySDen,不知道为什么会有这样的问题
我用的是windows下的版本,并且先安装了一个Linux虚拟机cygwin。Linux下的我没有安装,因为我现在不会使用X-serve.
过去,我在wien2k安装后安装XCrySDen也碰到过类似问题。
.bashrc里面要做两个设置,好像是关于XCrySDen_topdir和XCrySDen_Scratch。
我给出一个在windows下的安装设置过程详解(这个是我当时从网上搜索的)
网址:http://www.cublog.cn/u2/85704/showart_2183477.html
并且我向虫友们强烈推荐这个blog(这个blog是小木虫虫友的)里面还有不少有用的东西。可以收藏一下。
XCrySDen 在WINDOWS下的安装
XCrySden是一个量化常用的图形软件:下载地址http://www.xcrysden.org/Download.html#pre1.6
如果想在WINDOWS下安装XCrySden需要先安装LINUX的WINDOWS虚拟软件 CYGWIN
具体安装CYGWIN网络上资料非常多,但是安装XCrySden需要如下程序包
________________________________________________________________________
* * * README for running XCRYSDEN under CYGWIN * * *
________________________________________________________________________
1. SOFTWARE REQUIREMENTS
To run XCrySDen (pre-compiled) package under CYGWIN you will need the
following cygwin packages:
* bash
* bc
* coreutils
* gawk
* grep
* gzip
* ImageMagick
* less
* more
* opengl
* tcltk
Note that the cygwin version of xcrysden does not require X-server
(i.e. xorg-server).
2. RUNNING DIRECTLY FROM WINDOWS
You can create an xcrysden launcher (icon) on the Windows desktop as
follows:
1. edit the file "xcrysden.bat" so as to specify the locations of
cygwin and xcrysden installations.
2. copy the so-edited "xcrysden.bat" to desktop
You should execute the following command when you use XCrySDen for the first time.% xcConfigure $XCRYSDEN_TOPDIRPlease answer the questions.Do you have a CRYSTAL-95/98/03 package ([y]es/[n]o): nSpecify printing command (default: lpr -h): lprDo you want to enable the "babel" program ([y]es/[n]o): nDo you want to enable the ImageMagick's "convert" program ([y]es/[n]o): yWhich image conversion program (default: /app/local/bin/convert)o you want to enable the "whirlgif" program ([y]es/[n]o): nDo you want to enable the "mpeg_encode" program ([y]es/[n]o): nIt is possible to change the setting by modifying $HOME/.xcrysden/custom-definitions file.Please execute the following command to start the XCrySDen.% xcrysden
可以仿照着windows的安装设置,看能不能对Linux的安装有一定的帮助
,
好的,呵呵,试一下