VASP的使用入门

VASP的使用入门郑宏北京宏剑讯科软件有限公司2006,7内容•原子和分子的基态性质计算•晶体结构参数的优化•晶体的电子结构计算•晶体的磁学性质计算•分子动力学模拟•表面体系的基本性质的计算对单个原子的计算•测试赝势的好坏Automatic0Gamma111000atom15.001.00000.00000.00000.000001.00000.00000.00000.000001.000001Direct000SYSTEM=Al:atomENCUT=250.00eVNELMDL=5ISMEAR=0;SIGMA=0.1KPOINTSPOSCARINCAR在VASP所计算得到的总能都是扣去了计算原子的参考组态时得到的能量，也就是POTCAR中EATOM的值.计算后得到查看OUTCAR文件中的“energywithoutentropy”之后的能量值。这个值一般要在1meV～10meV之间。vasplog&对单个原子的计算计算完后的结果分析vasp.4.6.2517Sep03complexPOSCARfound:1typesand1ionsLDApart:xc-tableforCeperly-Alder,standardinterpolationPOSCAR,INCARandKPOINTSok,startingsetupWARNING:wraparounderrorsmustbeexpectedFFT:planning...1readingWAVECARenteringmainloopNEdEdepsncgrmsrms(c)DAV:10.389589563746E+010.38959E+01-0.17519E+02100.991E+01DAV:20.290759302658E+00-0.36051E+01-0.36051E+01200.130E+01DAV:3-0.895110055623E-01-0.38027E+00-0.34433E+00150.506E+00DAV:4-0.106792647484E+00-0.17282E-01-0.15649E-01100.856E-01DAV:5-0.106942987695E+00-0.15034E-03-0.15024E-03100.110E-010.431E-03DAV:6-0.106949593652E+00-0.66060E-05-0.36632E-05100.188E-021F=-.10694959E+00E0=-.53948205E-01dE=-.106003E+00writingwavefunctions输出在屏幕上的数据NEdEdepsncgrmsrms(c)DAV:10.389589563746E+010.38959E+01-0.17519E+02100.991E+01DAV:20.290759302658E+00-0.36051E+01-0.36051E+01200.130E+01DAV:3-0.895110055623E-01-0.38027E+00-0.34433E+00150.506E+00DAV:4-0.106792647484E+00-0.17282E-01-0.15649E-01100.856E-01DAV:5-0.106942987695E+00-0.15034E-03-0.15024E-03100.110E-010.431E-03DAV:6-0.106949593652E+00-0.66060E-05-0.36632E-05100.188E-021F=-.10694959E+00E0=-.53948205E-01dE=-.106003E+00OSZICAR文件中的数据N：迭代次数E：总能dE：总能的变化deps：本征值的变化ncg:HΨ的优化步数Rms：总的残差矢量Rms(c):电荷密度残差矢量对单个原子的计算计算完后的结果分析读入INCAR,POTCAR,POSCAR的信息原子最近邻表和对称性分析从INCAR文件中读入的设置有关作业的信息有关晶格、k点和原子位置的信息有关基矢的信息非局域赝势的信息每个电子步迭代的信息OUTCAReigenvalue-minimisations:10totalenergy-change(2.order):-0.6605957E-05(-0.3663212E-05)numberofelectron2.9999986magnetizationaugmentationpart-0.4860678magnetizationCHARGE:VPUtime0.40:CPUtime0.41FORLOC:VPUtime0.04:CPUtime0.04FORNL:VPUtime0.08:CPUtime0.08STRESS:VPUtime0.78:CPUtime0.78FORCOR:VPUtime0.27:CPUtime0.27FORHAR:VPUtime0.25:CPUtime0.26MIXING:VPUtime0.08:CPUtime0.08Freeenergyoftheion-electronsystem(eV)---------------------------------------------------alphaZPSCENC=0.01606896EwaldenergyTEWEN=-12.25694400-1/2HartreeDENC=-27.23979499-V(xc)+E(xc)XCENC=-11.17407524PAWdoublecounting=0.000000000.00000000entropyT*SEENTRO=-0.10600278eigenvaluesEBANDS=-18.24305580atomicenergyEATOM=68.89685426---------------------------------------------------freeenergyTOTEN=-0.10694959eVenergywithoutentropy=-0.00094682energy(sigma-0)=-0.05394821k-point1:0.00000.00000.0000bandNo.bandenergiesoccupation1-7.76012.000002-2.72280.333333-2.72280.333334-2.72280.333335-0.34750.00000对单个原子的计算计算完后的结果分析OUTCARFREEENERGIEOFTHEION-ELECTRONSYSTEM(eV)---------------------------------------------------freeenergyTOTEN=-0.106950eVenergywithoutentropy=-0.000947energy(sigma-0)=-0.053948FORCEoncell=-STRESSincart.coord.units(eV/reducelength):DirectionXYZXYYZZX--------------------------------------------------------------------------------------AlphaZ0.020.020.02Ewald-4.09-4.09-4.090.000.000.00Hartree9.089.089.080.000.000.00E(xc)-6.86-6.86-6.860.000.000.00Local-26.63-26.63-26.630.000.000.00n-local20.5820.5820.580.000.000.00augment-5.33-5.33-5.330.000.000.00Kinetic13.2313.2313.230.000.000.00-------------------------------------------------------------------------------------Total0.000.000.000.000.000.00inkB0.000.000.000.000.000.00externalpressure=0.00kBPullaystress=0.00kB对单个原子的计算计算完后的结果分析VOLUMEandBASIS-vectorsarenow:-----------------------------------------------------------------------------energy-cutoff:250.00volumeofcell:3375.00directlatticevectorsreciprocallatticevectors15.0000000000.0000000000.0000000000.0666666670.0000000000.0000000000.00000000015.0000000000.0000000000.0000000000.0666666670.0000000000.0000000000.00000000015.0000000000.0000000000.0000000000.066666667lengthofvectors15.00000000015.00000000015.0000000000.0666666670.0666666670.066666667OUTCARPOSITIONTOTAL-FORCE(eV/Angst)-----------------------------------------------------------------------------------0.000000.000000.000000.0000000.0000000.000000-----------------------------------------------------------------------------------totaldrift:0.0000000.0000000.000000TotalCPUtimeused(sec):15.663Usertime(sec):14.307Systemtime(sec):1.356Elapsedtime(sec):16.048对单个原子的计算在VASP所计算得到的总能都是扣去了计算原子的参考组态时得到的能量，也就是POTCAR中EATOM的值.计算后得到查看OUTCAR文件中的“energywithoutentropy”之后的能量值。这个值一般要在1meV～10meV之间。FREEENERGIEOFTHEION-ELECTRONSYSTEM(eV)---------------------------------------------------freeenergyTOTEN=-0.106950eVenergywithoutentropy=-0.000947energy(sigma-0)=-0.053948entropyT*SEENTRO=-0.10600278是因为3个简并的p轨道分别由1/3个电子所占据。可以设置SIGMA为很小的值以减小entropy。SIGMA控制了电子的熵*-0.000947=-0.106950-（-0.10600278）对单个原子的计算•对称性被破坏后自旋极化情况下的原子基态能量，对结合能进行修正Automatic0Gamma111000atom15.001.00000.00000.00000.000001.00000.00000.00000.000001.000001Direct000SYSTEM=Al:atomENCUT=250ISYM=0ISPIN=2VOSKOWN=1ISMEAR=0;SIGMA=0.1AMIX=0.2BMIX=0.000