| 查看: 520 | 回复: 1 | ||
| 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 | ||
zuocuiping木虫 (职业作家)
|
[求助]
vasp+nbo出错 已有1人参与
|
|
|
最近计算vasp+nbo的时候计算到最后一步，我修改nbo.config文件，#####NBO search parameters#### 1.60 #Occupancy cutoff for one-center NBOs 1.85 #Occupancy cutoff for two-center NBOs #####Visualization output control parameters#### T #Control over printing of .cube files for visualization. F #density - Whether density (T) or wavefunctions (F) are visualized. 347 348 #vis_start vis_end - Start and end of NBOs to print .cube files for 48 48 48 #mesh - Number of points along each lattice vectors to use in .cube files 1 1 1 #box_int - Number of unit cell to use for .cube file. See READ_ME.txt for guidance -0.5 #origin_fact - Shift of the origin for .cube file. See READ_ME.txt for guidance 但是我运行之后，老是提示There are a different number of AOs and NBOs in visualization subroutine. Something is wrong ，请问哪位知道这是哪里出错了呢？谢谢指导，加金币哦 |
回复此楼» 猜你喜欢
论文终于录用啦！满足毕业条件了
已经有21人回复
-
不自信的我
已经有5人回复
-
磺酰氟产物，毕不了业了！
已经有4人回复
-
投稿Elsevier的杂志（返修），总是在选择OA和subscription界面被踢皮球
已经有8人回复