| 查看: 1680 | 回复: 13 | ||
| 【奖励】 本帖被评价6次，作者csfn增加金币 5 个 | ||
| 当前主题已经存档。 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
[资源]
CHGCAR三维图的做法（于ms中实现）
|
||
|
记得前面有虫子提过关于dmol电荷密度解释的问题。另外，有一些朋友也想解决对vasp的电荷三维化的问题。 这里，帖出一个关于dmol电荷密度例子的解释。 想解决vasp三维化问题的朋友，也可以考虑下。只要把chgcar用程序简单转化成grd格式，即可以在ms中进行三维化观察，非常漂亮，方便.Example GRD file： Each .grd file begins with a title, which is the descriptive of the volumetric field. A typical title would be "DMol3 total electron density". The second line of each file contains a FORTRAN format descriptor of the data as written by the program that generated it. This format is typically (1p,e12.5). The third line specifies the volume of space containing the data to be plotted: the cell lengths a, b, and c in angstroms, followed by the cell angles α, β, and γ. The unit cell is the size of the grid used for plotting. By convention, the first axis, a, is taken to be parallel to the Cartesian x axis. The fourth line indicates the number of grid spaces in each direction, a, b, and c. The fifth line contains seven integers indicating which index varies the fastest and the location of the Cartesian origin relative to the edges of the volumetric data. The first integer in the fifth line must be 1, corresponding to a, or 3, corresponding to b. The fastest varying index cannot be c. The next six integers in the fifth line indicate the number of grid spaces to the left and right of the origin in directions a, b, and c. The subsequent lines contain the actual data. If the number of spaces indicated on line 4 are Na, Nb, and Nc, then there will a total of (Na+1) x (Nb+1) x (Nc+1) data points. Below is a sample .grd file. DMol3 total electron density (1p,e12.5) 9.000 8.200 9.400 90.000 90.000 90.000 45 41 47 1 -23 22 -20 21 -22 25 0.00000E+00 0.00000E+00 2.57683E-13 1.43774E-12 2.01988E-10 8.71334E-10 1.28986E-09 1.11599E-09 4.72026E-10 1.59762E-11 2.83878E-12 ... [ Last edited by wuchenwf on 2009-6-13 at 23:08 ] |
回复此楼» 猜你喜欢
UJN物理学专业调剂
已经有12人回复
-
北京纳米能源与系统研究所王中林院士/曹南颖研究员课题组招收2026硕士研究生1名
已经有0人回复
-
物理学I论文润色/翻译怎么收费?
已经有254人回复
-
山西大同大学物理学硕士研究生招收调剂生
已经有0人回复
-
[调剂信息]211智能人工感知方向国家青年特聘专家课题组招收调剂研究生
已经有0人回复
-
［调剂信息］211智能人工感知方向国家青年特聘专家课题组招收调剂研究生
已经有0人回复
-
[调剂信息]211智能人工感知方向国家青年特聘专家课题组招收调剂研究生
已经有0人回复
-
一志愿物理所凝聚态物理352求调剂
已经有0人回复
-
0702一志愿吉大B区求调剂 本科期间发表一篇Sci
已经有2人回复
-
0702一志愿吉大B区求调剂 本科期间发表一篇Sci
已经有0人回复
7楼2008-06-24 16:10:35
2楼2008-05-16 20:09:49
3楼2008-05-16 23:05:13
4楼2008-05-17 12:44:57
