| 查看: 1030 | 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
一志愿天大材料与化工（085600）总分338
已经有4人回复
-
085700资源与环境308求调剂
已经有3人回复
-
求材料调剂
已经有8人回复
-
294求调剂材料与化工专硕
已经有5人回复
-
一志愿华中科技大学，080502，354分求调剂
已经有4人回复
-
一志愿吉林大学材料学硕321求调剂
已经有6人回复
-
085410人工智能专硕317求调剂（0854都可以）
已经有3人回复
-
330求调剂
已经有3人回复
-
一志愿中海洋材料工程专硕330分求调剂
已经有5人回复
-
304求调剂
已经有5人回复
2楼2019-03-28 15:59:12
