| 查看: 4144 | 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
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有9人回复
-
售SCI一区文章，我:8.O.551.O.5.4,科目全,可伽急
已经有9人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有10人回复
-
售一区SCI文章T0P，我:8O.551.O54,科目全,可十急
已经有8人回复
-
售SCI一区T0P文章，我:8.O.55.1.O54,科目全,可伽急
已经有10人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有11人回复
-
售SCI一区文章，我:8.O.55.1.O.54,科目齐全,可伽急
已经有12人回复
-
售SCI一区T0P文章，我:8.O.55.1.O.54,科目齐全,可+急
已经有12人回复
-
售SCI一区T0P文章，我:8O.55.1.O.54,科目全,可伽急
已经有11人回复
-
售SCI-T0P文章，我:8O.5.5.1.O.54,科目齐全,可+急
已经有12人回复
2楼2023-04-10 22:46:09
3楼2025-11-18 08:40:48
30