| 查看: 1387 | 回复: 2 | ||
| 【悬赏金币】回答本帖问题，作者RSH1996将赠送您 100 个金币 | ||
RSH1996新虫 (正式写手)
|
[求助]
vasp计算能带报错 已有1人参与
|
|
|
Your highest band is occupied at some k-points! Unless you are performing a calculation for an insulator or semiconductor, without unoccupied bands, you have included TOO FEW BANDS!! Please increase the parameter NBANDS in file INCAR to ensure that the highest band is unoccupied at all k-points. It is always recommended to include a few unoccupied bands to accelerate the convergence of molecular-dynamics runs (even for insulators or semiconductors), since the presence of unoccupied bands improves wavefunction prediction and helps to suppress 'band-crossings'. 输出文件报错，按照提示增大了NBANDS，但是计算着还是会报错。求解决方法。 发自小木虫IOS客户端 |
回复此楼» 猜你喜欢
生物学308分求调剂（一志愿华东师大）
已经有12人回复
-
调剂求助（生物与医药）
已经有3人回复
-
一志愿吉大化学327求调剂
已经有7人回复
-
一志愿生物与医药，296分，求调剂
已经有13人回复
-
327求调剂
已经有5人回复
-
初试301，代码085701环境工程，本硕一致，四六级已过，有二区一作，共发表5篇论文
已经有8人回复
-
327考研调剂推荐
已经有6人回复
-
328求调剂
已经有3人回复
-
304求调剂
已经有9人回复
-
化工求调剂！
已经有16人回复
2楼2023-04-10 22:46:09
3楼2025-11-18 08:40:48
