vasp用vasp46計(jì)算晶體硅能帶實(shí)例用第一原理計(jì)算和其它方法研究納米體系(碳納米管等)的電子和自旋結(jié)構(gòu)-在線瀏覽
2024-12-03 16:49本頁(yè)面
【正文】 個(gè)原胞里有兩個(gè)硅原子。然后固定此電荷分布，對(duì)于選定的特殊的 K點(diǎn)進(jìn)一步進(jìn)行非自洽的能帶計(jì)算。 步驟一 .— 自洽計(jì)算產(chǎn)生正確的基態(tài)電子密度： 以下是用到的各個(gè)文件樣本 : INCAR 文件： P. 6 SYSTEM = Si Startparameter for this run: NWRITE = 2。 timer PREC = medium medium, high low ISTART = 0 job : 0new 1cont 2samecut ICHARG = 2 charge: 1file 2atom 10const ISPIN = 1 spin polarized calculation? Electronic Relaxation 1 NELM = 90。 NELMDL= 10 of ELM steps EDIFF = stoppingcriterion for ELM LREAL = .FALSE. realspace projection Ionic relaxation EDIFFG = stoppingcriterion for IOM NSW = 0 number of steps for IOM IBRION = 2 ionic relax: 0MD 1quasiNew 2CG ISIF = 2 stress and relaxation P. 7 POTIM = timestep for ionicmotion TEIN = initial temperature TEBEG = 。 SIGMA = broadening in eV 4tet 1fermi 0gaus Electronic relaxation 2 (details) Write flags LWAVE = T write WAVECAR
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