| 查看: 1022 | 回复: 1 | ||
| 【悬赏金币】回答本帖问题，作者MMAKEE将赠送您 5 个金币 | ||
[求助]
第一性原理计算VASP结构优化计算Al单质的内聚能，运行过程中出现关于能带的警告 已有1人参与
|
||
|
大家好，新手请教一个问题。 vasp中进行结构优化，计算Al单质内聚能的时候，程序在运行过程中会出现一个warning，提示我看了下是说k点有问题。我用前面晶格常数优化的incar文件进行模拟，但是还是会出现warning，请教大家应该怎么办？ 以下是warning的内容：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'. 以下是incar的具体参数设置 SYSTEM = Al ISTART = 0 ICHARG = 2 ISPIN = 2 PREC = N ALGO=F NELM=150 EDIFF=1E-4 ENCUT = 520 IBRION=2 NSW=100 ISIF = 3 EDIFFG=-0.1 ISMEAR = 1 SIGMA = 0.2 NCORE = 1 NPAR =4 |
回复此楼» 猜你喜欢
航天502所 高瑛珂博士 婚内征婚 欺骗女性开房
已经有17人回复
-
宿州学院学报
已经有6人回复
-
投稿文章被秒拒了
已经有5人回复
-
地球科学部D01口青年基金，最低几A几B几C才能有几率中呀。
已经有3人回复
-
招收2026级博士生
已经有6人回复
-
博士申请
已经有5人回复
-
西安交大新媒学院副院长用撤稿论文结题
已经有7人回复
-
论文撤稿了
已经有9人回复
2楼2024-06-30 22:12:04