| 查看: 532 | 回复: 0 | |||
joyce79928铜虫 (小有名气)
|
[求助]
siesta & transiesta model question
|
|
I want to relax the structure for transiesta calculation I have seen some transiesta example and discover that electrode are not continuous in PBC. they are independent between another electrode in next PBC. but is it OK for a continuous electrode?(like the picture attached, the top four atoms is scatter region) furthermore, the model include five layers of 111 Al surface as electrode(12 atoms each layer, like the file attached) after relaxation, I will do the electrode calculation using transiesta the electrode calculation I include 3 layer of 111 Al material (3 layers for a 111 direction unit cell, totally 36 atoms) then when I do the scatter region calculation, should I need to set TS.NumUsedAtomsLeft = TS.NumUsedAtomsLeft= 27? is this setting correct? and TS.Bu erAtomsLeft=14=TS.Bu erAtomsRight? ( five layers of 111 Al=60 atoms minus 36 atoms equals 14) one more question I have seen the example of siesta http://dipc.ehu.es/frederiksen/tstutorial/index.php/AuH2-example the electrode they use only have 4 atoms (for each side) but the Au atoms they used in scatter region calculation have 11 atoms for each side. they set TS.NumUsedAtomsLeft =4 because they only calculate 4 atoms in electrode calculation. how about the rest 7 Au atoms in electrode? should they set the rest 7 Au atoms in TS.BufferAtomsLeft? But they didn't set this flag. what happens here? Thank you!  2014-08-07_151602.png |
回复此楼» 猜你喜欢
化学工程085602 305分求调剂
已经有10人回复
-
289求调剂
已经有15人回复
-
291 求调剂
已经有7人回复
-
274求调剂
已经有14人回复
-
北京林业大学硕导招生广告
已经有3人回复
-
309求调剂
已经有5人回复
-
292求调剂
已经有8人回复
-
求调剂
已经有4人回复
-
一志愿 西北大学 总分282 英语一62 求调剂
已经有3人回复
-
调剂310
已经有4人回复
找到一些相关的精华帖子，希望有用哦~
【求助】siesta中transiesta模块的收敛标准是啥~~
已经有20人回复
- 【求助】siesta中transiesta模块的收敛问题
已经有13人回复
点击这里搜索更多相关资源科研从小木虫开始，人人为我，我为人人
20