请问用castep结构优化的时候，勾选optimizecell计算四十多步就可以收敛，不勾选计算三百步也不会收敛，并且energies图一直是个点，也不生成convergence图。希望老师们可以解答一下，我只有...

ThecurrentversionisWIEN2k_21.1andwasreleasedon14...bugfixforR-latticeinconventional(hexagonal)cell.SRC_aim:changefrominterst.frcto*.F,...opimatnotwrittenonunit8insymop.fSRC_optimize:...

最近算了聚乳酸的力学性能，在进行NPT系综的MD计算之后，用forcite计算力学性能，我分别勾选optimizecell，发现两者结果相差很大，所以我想问在最后计算力学性能的时候，是否要勾选...

不知有没有人用Dmol3优化周期性结构，优化晶胞时，optimizationcycles如何设置？这个和castep中不一样，castep只要选上就好了，dmol3中cycles可以选择1-9次，但不太理解这里面的意思。...

请问各位计算大佬，1）表面驰豫时，geometryoptimization不需要optimizecell，原理是什么呢？2）还有哪些情况，geometryoptimization不需要optimizecell？是不是关于界面的计算都不需要...

求助LAMMPS在MD之前进行能量优化时，如何同时优化晶胞参数（optimizecell）呢。

membrane-spanningproteinsarelocalizedtocellularsitesthatoptimizetheirphysiological...celladhesionmoleculestospecializedmembranedomains.Healsostudiesthe...

arsenic-controlledgrowthconditionstooptimizeMBEgrowthofIII/Vheterostructuresinfo'.2.'][info3]JournalofCrystal...[info8]ScienceDirect(Elsevier)(CellPress)info'.8.']

optimizehyper-parametersandfeaturesforSVMclassifierinfo'.2.'][info3]PatternRecognitioninfo'.3.'][info4]2016...[info8]ScienceDirect(Elsevier)(CellPress)info'.8.']

[info2]AtomisticmodelingtooptimizecompositionandcharacterizestructureofNi–Zr–Mometallic...[info6]10.1039/C5CP00512Dinfo'.6.'][info8]ScienceDirect(Elsevier)(Cell...

optimizetheoveralldeviceperformance(reflectivityorcouplingefficiency).Ononehand,themethodisclearand...Isitapplicableforthesolarcelldevicesuchdiscussed...

focusistooptimizetheexpressionandpurificationofpolysaccharidesynthases;withestablished...theAustralianResearchCouncilCentreofExcellenceinPlantCellWallsand...

biopolymers.Theinitialfocusistooptimizetheexpressionandpurificationofpolysaccharide...CellWallsandAdelaideGlycomicsCentre.DutiesThesuccessfulPostdoctoral...

[info2]UsingtheGoldenTriangletooptimizeclearanceandoralabsorptioninfo'.2.'][info3]Bioorganic&Medicinal...[info8]ScienceDirect(Elsevier)(CellPress)info'.8.']

previoustrialtooptimizevisualsearchperformance.Thissupportsavisuomotortheoryofparietalcortexand...[info5]8(4),816-822info'.5.'][info8]ScienceDirect(Elsevier)(Cell...

aggregationandoptimizeproteinexpressioninfo'.2.'][info3]JournalofBiotechnology[2016]info'.3.'][info4]2016info...[info8]ScienceDirect(Elsevier)(CellPress)info'.8.']...

assetsinclude:Structuralbiologyknowledge,experienceinimmunologyandcellbiology.2.Bioprocess...analyticstodevelop,optimize,troubleshoot,remediate,qualify,validateand...

optimizeitsefficiencyinfo'.2.'][info3]AppliedThermalEngineeringinfo'.3.'][info4]Volume48,15December2012,Pages...[info8]ScienceDirect(Elsevier)(CellPress)info'.8.']

datawarehousingtomanageandtooptimizetherunningofinternationalcompanyinfo'.2.'][info3]InternationalJournal...[info8]ScienceDirect(Elsevier)(CellPress)info'.8.']...

Self-assemblednanowirearraysforsolarcellapplicationsCurrentperformanceofsolarcellsbasedon1-DZnOnanorodsarrays(NRAs)iswellbelowexpectations;theinterestin...

lipogenic/lipolyticbalancetooptimizethemetabolicrequirementsofcancercellgrowth:molecularmechanismsandtherapeuticperspectives.info'.2.'][info3]BiochimBiophys...

StrategytoAvoidAntagonismandOptimizeItsBenefitsinAdvancedNon-Small-CellLungCancer.ARandomizedPhaseIIClinicalTrial.info'.2.'][info3]ClinLungCancer.info'....

RegulatoryMechanismstoOptimizeQuorum-SensingDynamicsinfo'.2.'][info3]cellinfo'.3.'][info4]15January2015,0info'.4.'][info5]Pages228–24info'.5.']

Krysińskidinfo'.1.'][info2]Adataminingapproachtooptimizepelletsmanufacturingprocessbasedonadecisiontree...[info8]ScienceDirect(Elsevier)(CellPress)info'.8.']