| 查看: 1390 | 回复: 1 | ||
| 【悬赏金币】回答本帖问题,作者张大大刘将赠送您 10 个金币 | ||
[求助]
用Vasp计算掺杂体系的能带图跟dos图在费米能级出无法对应,求大神解答一下
|
||
|
BAND跟DOS图在费米能级处无法对应,对应的输入文件INCAR分别如下:band:SYSTEM = Fe-MoTe2ENCUT = 500PREC = AccurateNGX = 105NGY = 105NGZ = 135ISTART = 0ICHARG = 11ISMEAR = 0SIGMA = 0.1NELM = 300EDIFF = 1E-5EDIFFG = -0.02IBRION = -1POTIM = 0.1NSW = 0ISIF = 2ISPIN = 2LORBIT= 11LWAVE = .FALSE.ALGO = FastLREAL = AutoLVDW = .TRUE.LAECHG=TLCHARG=TLELF=TLVHAR=TVDW_RADIUS = 50.0VDW_S6 = 0.75VDW_D = 20.0VDW_C6=10.8000 24.6700 31.74VDW_R0=1.5620 1.6390 1.892NPAR = 1DOS:SYSTEM = Fe-MoTe2ENCUT = 500PREC = AccurateNGX = 108NGY = 108NGZ = 140ISTART = 0ICHARG = 2ISMEAR = 0SIGMA = 0.1NELM = 300EDIFF = 1E-5EDIFFG = -0.02IBRION = -1POTIM = 0.1NSW = 0ISIF = 2ISPIN = 2LORBIT= 11LWAVE = .FALSE.ALGO = FastLREAL = AutoLVDW = .TRUE.LAECHG=TLCHARG=TLELF=TLVHAR=TVDW_RADIUS = 50.0VDW_S6 = 0.75VDW_D = 20.0VDW_C6=10.8000 24.6700 31.74VDW_R0=1.5620 1.6390 1.892NPAR = 1希望有大神能够帮忙解答一下,谢谢!!! 发自小木虫Android客户端 |
» 猜你喜欢
材料考研求调剂总分280
已经有15人回复
284求调剂
已经有9人回复
277求调剂
已经有4人回复
071000生物学,一志愿深圳大学296分,求调剂
已经有4人回复
环境专硕调剂
已经有7人回复
求调剂
已经有23人回复
301求调剂
已经有15人回复
304求调剂(085602,过四级,一志愿985)
已经有17人回复
302分求调剂 一志愿安徽大学085601
已经有12人回复
288环境专硕,求调材料方向
已经有23人回复

2楼2021-11-23 23:53:35














回复此楼