JEMS的帮助里头有的:
你打开软件,到对应功能的模块上,点上面的帮助按钮就有了。
你说的逐渐变厚的也可以,仔细看看帮助文件里头有具体描述的。
Load "EMS" super-cell dialogue
This dialog loads an EMS .cel atoms file and transform it to a jems .txt data file.
Figure 1 Load super-cell dialogue.
Here is a typical ".xyz" file
;ligne 1 :: comment, ligne 2 :: 0 a b c alpha beta gamma, line 3+ :: symbol x y z occ DW abs
0 2.37000000 2.37000000 0.42600000 90.0000000 90.0000000 90.0000000
C 0.32334298 0.05121548 0.66625917
C 0.32334298 0.05121548 0.33374083
C 0.29173644 0.14865905 0.66624988
C 0.29173644 0.14865905 0.33375012
C 0.23151855 0.23153739 0.66626532
C 0.23151855 0.23153739 0.33373468
C 0.14866004 0.29175007 0.66624346
C 0.14866004 0.29175007 0.33375654
C 0.05122671 0.32336660 0.66625814
C 0.05122671 0.32336660 0.33374186
C -0.05122671 0.32336660 0.66625814
C -0.05122671 0.32336660 0.33374186
C -0.14866004 0.29175007 0.66624346
C -0.14866004 0.29175007 0.33375654
C -0.23151855 0.23153739 0.66626532
C -0.23151855 0.23153739 0.33373468
C -0.29173644 0.14865905 0.66624988
C -0.29173644 0.14865905 0.33375012
C -0.32334298 0.05121548 0.66625917
C -0.32334298 0.05121548 0.33374083
C -0.32334298 -0.05121548 0.66625917
C -0.32334298 -0.05121548 0.33374083
C -0.29173644 -0.14865905 0.66624988
C -0.29173644 -0.14865905 0.33375012
C -0.23151855 -0.23153739 0.66626532
C -0.23151855 -0.23153739 0.33373468
C -0.14866004 -0.29175007 0.66624346
C -0.14866004 -0.29175007 0.33375654
C -0.05122671 -0.32336660 0.66625814
C -0.05122671 -0.32336660 0.33374186
C 0.05122671 -0.32336660 0.66625814
C 0.05122671 -0.32336660 0.33374186
C 0.14866004 -0.29175007 0.66624346
C 0.14866004 -0.29175007 0.33375654
C 0.23151855 -0.23153739 0.66626532
C 0.23151855 -0.23153739 0.33373468
C 0.29173644 -0.14865905 0.66624988
C 0.29173644 -0.14865905 0.33375012
C 0.32334298 -0.05121548 0.66625917
C 0.32334298 -0.05121548 0.33374083
C 0.31135355 0.10117283 1.16630383
C 0.31135355 0.10117283 0.83369617
C 0.26486270 0.19245097 1.16629637
C 0.26486270 0.19245097 0.83370363
C 0.19245354 0.26489770 1.16628774
C 0.19245354 0.26489770 0.83371226
C 0.10118741 0.31138568 1.16629131
C 0.10118741 0.31138568 0.83370869
C 0.00000000 0.32735425 1.16629099
C 0.00000000 0.32735425 0.83370901
C -0.10118741 0.31138568 1.16629131
C -0.10118741 0.31138568 0.83370869
C -0.19245354 0.26489770 1.16628774
C -0.19245354 0.26489770 0.83371226
C -0.26486270 0.19245097 1.16629637
C -0.26486270 0.19245097 0.83370363
C -0.31135355 0.10117283 1.16630383
C -0.31135355 0.10117283 0.83369617
C -0.32734401 0.00000000 1.16629163
C -0.32734401 0.00000000 0.83370837
C -0.31135355 -0.10117283 1.16630383
C -0.31135355 -0.10117283 0.83369617
C -0.26486270 -0.19245097 1.16629637
C -0.26486270 -0.19245097 0.83370363
C -0.19245354 -0.26489770 1.16628774
C -0.19245354 -0.26489770 0.83371226
C -0.10118741 -0.31138568 1.16629131
C -0.10118741 -0.31138568 0.83370869
C 0.00000000 -0.32735425 1.16629099
C 0.00000000 -0.32735425 0.83370901
C 0.10118741 -0.31138568 1.16629131
C 0.10118741 -0.31138568 0.83370869
C 0.19245354 -0.26489770 1.16628774
C 0.19245354 -0.26489770 0.83371226
C 0.26486270 -0.19245097 1.16629637
C 0.26486270 -0.19245097 0.83370363
C 0.31135355 -0.10117283 1.16630383
C 0.31135355 -0.10117283 0.83369617
C 0.32734401 0.00000000 1.16629163
C 0.32734401 0.00000000 0.83370837
C 0.05160003 0.02976992 0.00000000
C 0.00000000 0.05957707 0.00000000
C 0.00000000 0.11906152 0.00000000
C 0.05206200 0.14764465 0.00000000
C 0.10184874 0.11890468 0.00000000
C 0.10313270 0.05954308 0.00000000
C 0.15391482 0.02871669 0.00000000
C 0.05160003 -0.02976992 0.00000000
C 0.00000000 -0.05957707 0.00000000
C 0.00000000 -0.11906152 0.00000000
C 0.05206200 -0.14764465 0.00000000
C 0.10184874 -0.11890468 0.00000000
C 0.10313270 -0.05954308 0.00000000
C 0.15391482 -0.02871669 0.00000000
C -0.05160003 0.02976992 0.00000000
C -0.05206200 0.14764465 0.00000000
C -0.10184874 0.11890468 0.00000000
C -0.10313270 0.05954308 0.00000000
C -0.15391482 0.02871669 0.00000000
C -0.05160003 -0.02976992 0.00000000
C -0.05206200 -0.14764465 0.00000000
C -0.10184874 -0.11890468 0.00000000
C -0.10313270 -0.05954308 0.00000000
C -0.15391482 -0.02871669 0.00000000
H 0.05173917 0.19390134 0.00000000
H 0.14207124 0.14175608 0.00000000
H 0.19381643 0.05215465 0.00000000
H 0.05173917 -0.19390134 0.00000000
H 0.14207124 -0.14175608 0.00000000
H 0.19381643 -0.05215465 0.00000000
H -0.05173917 0.19390134 0.00000000
H -0.14207124 0.14175608 0.00000000
H -0.19381643 0.05215465 0.00000000
H -0.05173917 -0.19390134 0.00000000
H -0.14207124 -0.14175608 0.00000000
H -0.19381643 -0.05215465 0.00000000
Remarque:
The comment starts with a ";". The second line contains a sequence number and the lattice parameters (a, b, c, alpha, beta and gamma). The lattice parameters are sperated by one (or more) white space(s) and they are given in nm and degrees. The atom site lines contains the atomic symbol, x, y, z, site occupancy, Debye-Waller and absorption. All the entries are separated by one (or several) white space(s). x, y, z coordinates smaller than 0.0, equal to or larger than 1.0 are translated into [0.0, 1.0[. Site occupancy, Debye-Waller and absorption when not specified are set to 1.0, 0.005 and 0.1 respectively. The space-group is set to P 1.
11/24/03 08:48:04 AM
yihuiiii(yihuiiii) 发表:另外再问下,JEMS可以实现连续渐变厚度高分辨模拟么,只看到可以变欠焦量。