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分类 共搜索到 75 个相关话题(最多显示前5000个) 作者 最后发表
第一性原理 QE计算分子晶体的拉曼光谱，运行ph.in报错
parameters(angstrom)8.4595495260.000000000-0.0130550160.00000000015.6624968780.000000000-3.7354056920.0000000009.404073167atomic_positions(crystal)c0.93914147750.65119019480....
 清风一郎 2026-01-07 05:21
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
dynamics='bfgs'/CELLpress_conv_thr=0.1/ATOMIC_...PARAMETERS{angstrom}6.2730000000.0000000000.0000000000.0000000006.2730000000.0000000000.0000000000.0000000006.273000000K_POINTS{...
 秋日以往 2022-09-14 04:51
第一性原理 我在计算Q-E电声耦合时，算到第11个点时任务自己停了，试了两次...
paxton',degauss=0.03la2F=.true./electronsconv_thr=1.0d-9mixing_beta=0.7/ATOMIC_SPECIESZr91.224Zr.pbe-nsp-van.UPFB10.81B....PARAMETERS{angstrom}-3.061350145977103.061350145977102....
 lxf小默 2019-09-24 03:05
文献求助 Chapter 1 Use of atomic displacement parameters in ...
BrianC.SalesDavidG.MandrusBryanC.ChakoumakosChapter1UseofatomicdisplacementparametersinthermoelectricmaterialsresearchSemiconductorsandSemimetals2007Pages1-36...
 小伟在奋斗 2018-02-14 02:14
论文投稿 精修完成需要.cif格式的文件，里面还需要有Uiso,不知道是什么...
results,particularlythefinalrefinedatomicparametersandUiso.The.ciffileshouldalsocontaintherawdatathatwasusedintherefinements.[filename]Gd(In,Co)3.cif...
 十里寒烟 2017-08-23 09:19
文献求助完结子版 On the handling of atomic anisotropic displacement ...
handlingofatomicanisotropicdisplacementparametersinfo'.2.'][info3]J.Appl.Cryst.(2002).35,477-480info'.3.'][info4]J.Appl.Cryst.(2002).35,477-480info'.4.'][info5]J....
 杨寻 2017-05-25 12:50
文献求助 Atomic Displacement Parameters:A Useful Tool in the Search ...
[info1]B.C.Sales(a1),B.C.Chakoumakos(a1),D.Mandrus(a1),J.W.Sharp(a2).info'.1.'][info2]AtomicDisplacementParameters:AUsefulToolintheSearchforNewThermoelectric......
 杨寻 2017-05-24 03:39
论文投稿 投稿到JAAP，这个意见接受的概率高吗
kineticfunction(releasemechanism)andkineticparametersforeachoneofthemainevolvedgasesbasedon...“amu”isnotrecommended(basedon16O)andreferstorelativeatomic...
 米兰麒麟 2017-05-08 08:08
第一性原理 qe-4.3.2版本计算NEB时用pw.x运行，结果出错
1.557766760.000000000.00000000H0.000000000.000000000.00000000H4.566700090.000000000.00000000END_POSITIONSK_POINTS{gamma}CELL_PARAMETERS{...cardLAST_IMAGEignored%fromcard_atomic_...
 shuidexixi 2017-02-23 01:44
第一性原理 截断能测试
thr=1.0d-8mixing_beta=0.7diagonalization='david'/CELL_PARAMETERS{angstrom}18.580006.2670006.466ATOMIC_SPECIESPb207.2Pb.rel-pbe-n-nc.UPFI126.9I.rel-pbe-n-nc.UPFS32.065S.rel-pbe-...
 hy1987007 2017-01-20 07:49
专业外语 RATIP – a toolbox for studying the properties of open-shell...
generateandevaluateatomicdataforopen-shellatoms,includinglevelenergiesandenergyshifts,transitionprobabilities,Augerparametersaswellasavarietyofexcitation,...
 rlafite 2017-01-19 07:25
第一性原理 Cu2ZnSnS4晶格定义求教：No symmetry found
ibrav=0nat=8ntyp=4celldm(1)=1.0255543723E+01ATOMIC_POSITIONS{crystal}Cu-1.6653345369E-162.7755575616E-17-1.1102230246E-16Cu7....016.2936113946E-012.5975250666E-01CELL_PARAMETERS{...
 good_man 2017-01-02 02:12
绿色求助(高悬赏) pyrolysis parameters,and a
reflectanceRo%,pyrolysisparameters,andatomicH/Cratio:implicationsforevaluatingpetroleumpotentialofcoalandcarbonaceousmaterialsinfo'.2.'][info3]JEnergyNat...
 zmfeng 2016-12-16 07:35
第一性原理 pw.x做结构优化时出现错误
cellvolume=205.32380a.u.^3(30.42585Ang^3)CELL_PARAMETERS(angstrom)2.985779705-1.723840717-0.000000000-0.0000000003.4476814330.000000000-0.0000000000.0000000002.955682586ATOMIC_...
 forward0418 2016-12-02 01:20
第一性原理 求助！QE中如何加范德瓦尔斯力修正
PARAMETERS(alat=5.97229044)1.0000000000.0000000000.000000000-0.5000000000.8660254040.0000000000.0000000000.0000000004.186585056ATOMIC_POSITIONS(crystal)Mo0.3333333330....
 a_lin916 2016-11-30 08:55
硕博家园 gaussian运行到一半出现link died是什么原因
Parameters!(AngstromsandDegrees)!NameDefinitionValueDerivativeInfo.!R1R(1,2)2.7772calculateD2E/DX2analytically!R2R(1,3)2.7837calculateD2E/DX2analytically!R3R(1,5...
 steena 2016-11-18 11:10
文献求助 Atomic subshell photoionization cross sections and asymmetry...
crosssectionsandasymmetryparameters:1?Z?103info'.2.'][info3]AtomicDataandNuclearDataTablesVolume32,Issue1,January1985,Pages1-155info'.3.'][info4]Atomic...
 hwu205 2016-11-07 08:17
第一性原理 请教Quantum Espresso 画ELF（电子局域函数）图像为什么出现这样...
nat=2,ntyp=1,ecutwfc=20,ecutrho=160,/electronsdiagonalization='david'mixing_mode='plain'mixing_beta=0.5/ATOMIC_SPECIESN14.007000n_pbesol_v1.2.uspp.F.UPFCELL_PARAMETERS{angstrom...
 caoyonghua 2016-11-01 03:22
文献求助 求 Nanoscience and Nanotechnology Letters 一文
[info1]NanoscienceandNanotechnologyLettersVolume4,Number12(December2012)pp.1123-1248REVIEWTheSynthesisofCarbonNanotubesGrownonMetalSubstrates:AReviewJustinJ...
 摩托女郎 2016-10-26 01:05
专业外语 一小段文献求翻译
andlatticeparameters,andassumingthattheparti-clesarespherical,theestimatedthicknessofthePdshellwas0.54nm,i.e.,about2.4atomiclayers.主要是我想知道是怎么知道...
 absinthe2210 2016-10-10 09:34
第一性原理 wien2k中case.scf1文件求交流
ATOMICSPHEREDEPENDENTPARAMETERSFORATOMW:e_0024:OVERALLENERGYPARAMETERIS0.1451OVERALLBASISSETONATOMISLAPW:E0_0024:E(0)=0.1451APW+lo:E0_0024:E(0)=-5.1491E...
 蛋蛋小童鞋 2016-08-07 12:26
文献求助 Atomic subshell photoionization cross sections and asymmetry...
crosssectionsandasymmetryparameters:1?Z?103info'.2.'][info3]AtomicDataandNuclearDataTablesinfo'.3.'][info4]1985info'.4.'][info5]Volume32,Issue1，Pages1-...
 manmoni 2016-08-04 05:21
文献求助 重金求Springer上文献一篇
[info2]Basicparametersofaradionuclidethermoelectricgeneratorinfo'.2.'][info3]SovietAtomicEnergyinfo'.3.'][info4]1988info'.4.'][info5]February1988,Volume64,...
 cjhgl 2016-06-07 08:27
文献求助 求助Atomic Data and Nuclear Data Tables文献一篇，内附链接
charge-density-distributionparametersfromelasticelectronscatteringinfo'.2.'][info3]AtomicDataandNuclearDataTablesinfo'.3.'][info4]Volume36,Issue3,May1987,...
 ganlin2007 2016-05-11 07:12
文献求助 Effect of operating parameters on analyte signals in ...
parametersonanalytesignalsininductivelycoupledplasmamassspectrometryinfo'.2.'][info3]《JournalofAnalyticalAtomicSpectrometry》,info'.3.'][info4]1987info'.4.'...
 dongning15 2016-05-05 06:12
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