| 查看: 1321 | 回复: 5 | ||
| 当前主题已经存档。 | ||
[资源]
【原创】Partial charge density(for any band at any k point)
|
||
|
以下内容来自我的博客：http://blog.sina.com.cn/s/blog_5f15ead20100d3wp.html Partial charge density计算或称为Band decomposed charge density计算，即计算特定的某个(或某些)k点和本征值(这些k点和本征值是相互对应的)所对应的本征波函数的平方(也就是电荷密度)。特别是用在 STM的计算中，以及分析特定能量范围内或能量点的化学键特征(或atomic characteristic)。 Ref：http://old.blog.edu.cn/user1/11542/archives/2005/1013029.shtml 以下共给出三个例子加以说明： Example 1: &INPUTPP outdir = '/home/raman/graphene/g55/' , filplot = '/home/raman/graphene/g55/graphene-psi^2-24band.plot' ,(在pwgui下，必须用绝对路径) plot_num = 7, kpoint = 1,(具体的k点坐标参照.band.out文件) kband = 1,(具体是第几个band参照.band.out文件) / &PLOT nfile = 1 ,(代表只有一个输入文件，即INPUTT的输出文件) weight(1) = 1.0,(输出数据的权重是1) fileout = '/home/raman/graphene/g55/graphene-psi^2-24band.out' , iflag = 3 , output_format = 3 , e1(1) = 10,(画图时，实空间第一个基矢的方向和大小) e2(2) = 0, e3(3) = 0, e2(1) = 0,(画图时，实空间第二个基矢的方向和大小) e2(2) = 10, e2(3) = 0, e3(1) = 0,(画图时，实空间第三个基矢的方向和大小) e3(2) = 0, e3(3) = 10, x0(1) = 0,(画图时，在实空间的起点) x0(2) = 0, x0(3) = 0, nx = 50,(画图时，实空间第一个基矢的方向共分多小个小格) nx = 50, nx = 50, / The code performs two steps: (1) reads the output file produced by pw.x, extract and calculate he desired quantity (rho, V, ...) (2) writes the desired quantity to file in a suitable format for various types of plotting and various plotting programs. The input data of this program are read from standard input or from a file and have the following format: NAMELIST &INPUTPP containing the variables for step (1), followed by NAMELIST &PLOT containing the variables for step (2) The two steps can be performed independently. In order to perform only step (2), leave namelist &inputpp blank. In order to perform only step (1), do not specify namelist &plot Intermediate results from step 1 can be saved to disk (see variable "filplot" in &inputpp) and later read in step 2.Since the file with intermediate results is formatted, it can be safely transferred to a different machine. This also allows plotting of a linear combination (for instance, charge differences) by saving two intermediate files and combining them (see variables "weight" and "filepp" in &plot) Example 2: &INPUTPP (留白) / &PLOT nfile = 1 , filepp(1) = '/home/raman/graphene/g55/graphene-psi^2-24band.plot', weight(1) = 1.0, fileout = '/home/raman/graphene/g55/graphene-psi^2-24band.out' , iflag = 3 , output_format = 5 , / This example shows how to exacute &INPUTPP and &PLOT independently. Example 3: &INPUTPP / &PLOT nfile = 2 ,(共两个输入文件) filepp(1) = '/home/raman/graphene/g55/graphene-psi^2-24band.plot', filepp(2) = '/home/raman/graphene/g55/graphene-psi^2-24band.plot', weight(1) = 1.0,(第一个文件的权重) weight(2) = -1.0,(第二个文件的权重) fileout = '/home/raman/graphene/g55/graphene-psi^2-24-25band.out' , iflag = 3 , output_format = 5 , / This example exhibits how to calculate (psi^2-24 minus psi^2-25). Following this method,I can get 'difference charge density' easily. I got the following picture of electronic density from Xcrysden software. [ Last edited by xirainbow on 2009-8-10 at 15:06 ] |
回复此楼» 猜你喜欢
求调剂
已经有6人回复
-
22408 266求调剂
已经有7人回复
-
求调剂
已经有14人回复
-
273求调剂
已经有43人回复
-
307求调剂
已经有13人回复
-
327求调剂
已经有7人回复
-
338求调剂
已经有6人回复
-
326分，一志愿沪9，求生物学调剂
已经有3人回复
-
材料科学与工程320求调剂，080500
已经有9人回复
-
0703化学调剂 348分
已经有10人回复
2楼2009-08-10 19:57:41
3楼2009-08-11 11:55:29
4楼2009-08-11 15:26:53
5楼2009-08-14 20:46:31
6楼2009-08-18 20:21:07
