YongtaoWangYongtaoWangDepartmentofChemistry,ZJU-NHUUnitedR&DCenter,ZhejiangUniversity,38ZhedaRoad,Hangzhou310027,P.R.ChinaMorebyYongtaoWang,JunGuan,BingbaoMei,MengtianFan,RuiLu...

想请教spindensitydifference怎么做呢

memory2048File_usagesmartScf_density_...charge_mixing2.000000e-01Scf_spin_mixing5.000000e-01Scf_diis6pulayScf_iterations100#ElectronicparametersSpin_polarizationunrestrictedCharge...

5finitebasissetcorrection:none*ElectronicParameters*numberofelectrons:280.0netchargeofsystem:+2.000treatingsystemasnon-spin-...NONE*DensityMixingParameters*density-...

0.000treatingsystemasnon-spin-polarizednumberofbands:262*ElectronicMinimizationParameters*Method:Treatingsystemasnon-metallic,...NONE*DensityMixingParameters*density-mixingscheme:...

自己对比发现，好像status文件中的2*IntegratedSpinDensity是castep文件计算过程中若干个IntegratedSpinDensity中的一个，刚开始关注磁性，不知道两者什么区别，大家好像磁矩都看castep文件...

试了cubegen(Spin=SCF),pop=spindensity,但是报错信息显示关键词错误，求助该怎么输入计算spindensity的关键词。问题二正常计算radical的log文件中（关键词只有opt+freq），有...

correlationinatoms,molecules,andsolidsbythespin-density-functionalformalisminfo'.2.'][info3]Phys.Rev.Binfo'.3.'][info4]1977info'.4.'][info5]Phys.Rev.B13,4274...

ts_cg_steps20Opt_ts_qst_cycles5Opt_ts_gradtol2.0000e-003ASymmetryoffMax_memory2048File_usagesmartScf_density_...charge_mixing2.000000e-001Scf_spin_mixing5.000000e-001Scf...

跑完DMOL3-Electrondensity后，对Spindencity进行分析，只能输出一个图，找不到数据在哪。从help得知数据在grd文件夹中，但在MS中始终没有找到这个文件夹。

pseudopotentialsinspin-density-functionalcalculationsinfo'.2.'][info3]Phys.Rev.Binfo'.3.'][info4]1982info'.4.'][info5]《PhysicalReviewB》,1982,26(4):1738-1742info...

我在计算金属相声子谱...34.00netchargeofsystem:0.000netspinofsystem:0.000numberofupspins:17.00numberofdownspins:17.00treatingsystemasnon-spin-...NONE*DensityMixingParameters*density-...

[info1]SKChan，VHeineinfo'.1.'][info2]SpindensitywaveandsoftphononmodefromnestingFermisurfacesinfo'.2.'][info3]《JournalofPhysicsFMetalPhysics》info'.3.'...

andspindensityofgraphenenanoribbonswithRashbaspin–orbitinteractioninfo'.2.'][info3]PhysicaE:info'.3.'][info4]2016info'.4.'][info5]2016info'.5.'][info7]...

[info1]M.Vijayakumar,M.S.Gopinathaninfo'.1.'][info2]Spin-orbitcouplingconstantsoftransitionmetalatomsandionsindensityfunctionaltheoryinfo'.2.'][info3]Journalof...

5.0000eV*ElectronicParameters*numberofelectrons:33.00netchargeofsystem:0.000treatingsystemasnon-spin-polarizednumberofbands:21...NONE*DensityMixingParameters*density-mixingscheme:...

diffractiondatachallengehigh-levelcalculations:spin-resolvedelectrondensityofanorganicradicalinfo'.2.'][info3]ActaCryst.(2017).B73,544-549info'.3.'][info4](2017...

[info3]Molecular...

[info2]Density-BasedAnalysisofSpin-ResolvedMP2Methodinfo'.2.'][info3]AdvancesinQuantumChemistryinfo'.3.'][info4]2017info'.4.'][info5]inpressinfo'.5.'][info6...

Systems.I.PhysicalInterpretationsbyMeansofDensityMatrices,NaturalSpin-Orbitals,andConvergenceProblemsintheMethodofConfigurationalInteractioninfo'.2.'][info3]...

Design,fabricationandtestingofspin-valvereadheadsforhighdensityrecording,"IEEETrans.Magn.,vol.30,no.6,pp.3801-3806,Nov.1994.DOI:10.1109/20.333909info'.2.'][info3...

想可视化spin-densitydistribution,通过gaussian16做完单点能计算，后通过formchkfile.chkfile.fchk；cubegen1SPIN=SCFfile.fchkspin.cube80h，最后把cube文件导入vesta，为什么看不自旋...

请问大家图中这个Spindensity如何得到呢？感谢(●'?'●)

max_displacement0.3000AInitial_hessianimprovedSymmetryonMax_memory6144File_usagesmartScf_density_convergence1.000000e-004Scf_charge_mixing2.000000e-001Scf_spin_mixing5.000000e-...

[info1]LouisNoodleman,DavidA.Caseinfo'.1.'][info2]Density-FunctionalTheoryofSpinPolarizationandSpinCouplinginIron—SulfurClustersinfo'.2.'][info3]Advancesin...