| 查看: 1092 | 回复: 1 | ||
[求助]
用BSE计算Excitonic effects报错，求大神帮忙
|
|
报错如下，且自动停了，求大神帮忙 FFT: planning ... reading WAVECAR the WAVECAR file was read successfully initial charge from wavefunction the WAVEDER file was read successfully energies w= responsefunction array rank=5964 allocating 0 responsefunctions rank= 5964 resonant part calculated as well allocating 0 responsefunctions rank= 5964 allocating 0 responsefunctions rank= 5964 Doing 0 frequencies on each core in blocks of 0 reading now W0001.tmp N1 differs from file 7 5964 trying to continue anyhow 计算BSE时的INCAR如下： PREC=Normal PRECFOCK=Normal ISTART = 1 ENCUT = 250 EDIFF = 1e-5 #IBRION = 2 #ISIF = 2 NSW = 0 ISMEAR = 0 SIGMA = 0.01 #POTIM = 0.1 #Wavefunction and charge #LWAVE = T #LCHARG = T #Target Pressure #PSTRESS = 3000 #Finer optimization #EDIFFG = -0.01 LOPTICS = .TRUE. NBANDS=140 NEDOS=2000 ALGO=BSE NOMEGA=84 ENCUTGW = 150 NBANDSO = 4 NBANDSV = 4 LSPECTRAL = .TRUE. LPEAD = .TRUE. ANTIRES=0 |
回复此楼» 猜你喜欢
基金系统什么内容也没有
已经有6人回复
-
有多少人是今天查系统知道结果的？
已经有17人回复
-
国自然面上复盘~欢迎讨论
已经有12人回复
-
为什么资助数各大高校都创新高，自己申请怎么就这么难
已经有9人回复
-
售SCI一区文章，我:8O5.5.1.O5.4,科目全,可伽急
已经有3人回复
-
哪位高人中了，把查询到的截图贴出来让我看看，让我长长见识
已经有6人回复
-
售SCI文章，我:8O5.5.1.O.54,科目齐全,可+急
已经有4人回复
-
面上合作单位盖章
已经有5人回复
-
导师吐槽：我怎么摊上了这么个极品研究生！
已经有7人回复
-
申请删除本帖
已经有7人回复
2楼2019-03-28 15:59:12
10