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第一性原理 hse杂化泛函计算能带,导带和价带整体上移0.4eV是什么原因
2.9533HOMO&LUMOBands:99100LocationofVBM:0.0000000.0000000.000000LocationofCBM:0.0000000.0000000.000000官方的生成结果是:BandGap:2.5381eV(HSE06)HOMO:5.8981eV(Ured=1.88V)LUMO:3....
49003 2025-12-04 06:07
分子模拟 用lammps计算吸附时遇到bond missing
kcal/mol→eV)1opls-0.0000100.0000000.0129990.000000#原系数×0.0433644352opls0.056479-0.0086750.0086750.0000003opls-0.0000050.000000-0.0097680.0000004opls0.0650470.2385040....
Yuki——12345 2025-11-14 02:05
文献求助 https://www.tukuppt.com/muban/lgrbkvgj.html
无氧气的实验室制取与性质百度文库0000000https://www.tukuppt.com/muban/lgrbkvgj.html
kai861218 2024-11-04 12:51
文献求助 https://www.tukuppt.com/muban/lgrbkvgj.html
无初中化学实验报告单百度文库0000000https://www.tukuppt.com/muban/lgrbkvgj.html
kai861218 2024-11-04 12:44
考研 332求调剂
332求调剂
mjx0000000 2024-04-10 08:10
考研 332求调剂
332求调剂
mjx0000000 2024-04-09 08:30
考研 一志愿厦大332材料工程求调剂
本科青岛大学物理学院新能源专业,四六级已过,大创《碱金属离子电池钛酸盐负极》校赛金奖
mjx0000000 2024-04-01 04:10
考研 332求调剂
332求调剂
mjx0000000 2024-04-01 12:09
考研 349求调剂
349求调剂
mjx0000000 2024-04-01 05:30
考研 332求调剂
332求调剂
mjx0000000 2024-04-01 12:27
考研 332求调剂
332求调剂
mjx0000000 2024-03-30 10:05
分子模拟 LAMMPS入门报错求指导!急!
各位大佬:LAMMPSin文件设置...stylecharge#Atomdefinitionread_dataLiFBS_3mol_MD.dataReadingdatafile.orthogonalbox=(0.00000000.00000000.0000000)to(18.00000018.00000018.000000)4by4by4...
callen123 2024-01-10 01:04
有机交流 求助 报错信息是 No special actions if energy rises.
ts19.chk"BafterTr=0.0000000.0000000.000000Rot=0.999096-0.030286-0.006555-0.029116Ang=-4.87deg.Initialguess*2=0.7807S=0.5152ExpMin=2.40D-02ExpMax=5.48D+03ExpMxC=8.25D+02IAcc=3...
我很乖☆ 2024-01-02 12:21
文献求助 Case Reports Am J Surg ...44(3):329-339.doi:10.1097/PAS.0000000
CaseReportsAmJSurgPathol.2020Mar;44(3):329-339.doi:10.1097/PAS.0000000000001399.UnusualVariantsofFollicularLymphoma:Case-basedReviewCaseReportsAmJSurgPathol.2020Mar;...
zwg04301627 2023-11-08 02:48
文献求助 有DOI,求一下support information
biomedicalapplications,andoutlookChemicalSocietyReviews0000000https://doi.org/10.1039/D1CS00307Khttps://pubs.rsc.org/en/content/articlelanding/2022/CS/D1CS00307K#!...
148061047 2023-08-05 02:18
计算模拟 INCAR
例如,MAGMOM=001.000-1.0\001.000-1.0\6*0是相同的MAGMOM=001.000-1.0001.000-1.0000000或者,将所有值括在引号"中以忽略引号之间的换行符,例如,WANNIER90_WIN=“WANNIER90_WIN=”Si:sp3...
A宝禄计算 2023-06-06 07:36
硕博家园 Castep计算声子谱时,文件中出现虚频是否意味着计算失败?
q-pt=1(0.0000000.0000000.000000)1.0000000000+-+NFrequencyirrep.iractiveramanactive+(cm-1)+1-374.673211aYY+2-196.822651aYY+30.000000aYY+40.000000aYY+50.000000aYY+60.000000aYY+70...
WUXE 2023-04-04 01:55
硕博家园 求助大佬,
q-pt=1(0.0000000.0000000.000000)1.0000000000+-+NFrequencyirrep.iractiveramanactive+(cm-1)+1-0.000049aYY+2-0.000037aYY+3-0.000032aYY+4-0.000030aYY+5-0.000024aYY+6-0.000022aYY+7-...
WUXE 2023-03-31 01:34
量子化学 高斯优化分析结构一直在进行
06EigRej=-1.00D+00NBFU=648Initialguessfromthecheckpointfile:"C:\Users\LLWang\Desktop\TC\11.chk"BafterTr=0.0000000.0000000.000000Rot=0.999878-0.014564-0.0051820.002452Ang=-1.79...
LLW199 2023-03-10 12:50
第一性原理 matdyn.x运行报错
blk(1):wrongtotal_weight%下面是输入文件&inputasr='crystal',amass(1)=40.078,amass(2)=12.011,flfrc='CaC.fc',flfrq='CaC.freq',la2F=.true./1410.0000000.0000000.0000001.00.0000000....
kongjun 2023-02-26 06:30
文献求助完结子版 help!
0000000抗肿瘤药物专项点评指南(最新版)0000000000000000000000
ainanong 2023-01-31 07:34
第一性原理 LEPSILON介电函数计算
SampleTextMACROSCOPICSTATICDIELECTRICTENSOR(includinglocalfieldeffectsinDFT)-13.359785-0.0000000.0000000.00000013.359785-0.0000000.000000-0.00000013.359785-...
huang1995 2022-09-29 05:50
第一性原理 QE添加范德瓦尔兹力计算原子受力结果为NaN,求教应该怎么办
ONCV_PBE_FR-1.0.upfPb207.2Pb_ONCV_PBE_FR-1.0.upfI126.90447I_ONCV_PBE_FR-1.1.upfATOMIC_POSITIONS{crystal}Cs0.50000000000.5000000.500000Pb0.00000000000.0000000.000000I0....
秋日以往 2022-09-14 04:51
外文书籍求助 Polysaccharides of Microbial Origin
JoaquimMiguelOliveira,HajerRadhouani,RuiL.ReisPolysaccharidesofMicrobialOriginSpringerCham2020990PDF0000000
木木1988 2022-08-07 08:10
外文书籍求助 Experimental and analytical analysis on the stacking ...
求助此期刊ScienceDirectExperimentalandanalyticalanalysisonthestackingsequenceofcompositepressurevesselsScienceDirect2020100PDF且可复制0000000
loutaijindu 2022-05-11 08:51