在没有考虑vdw作用之前，算Bi2Se3材料soc中出现的错误汇总1.Internal内部的、内在的ERRORRSPHER:runningoutofbuffer缓冲001310nonlr.F:OutofbufferRSPHER.....rananNPARoptimisation最优testandfoundthatifNCPUistoohighandNPARtoolowthejobwillquitwithERRORRSPHER.OntheotherhandifNCPUistoolowandNPARtoohighthejobwillhangduringiterations迭代次数andceaseto停止writeanyoutput.ThereisanoptimumvalueofNCPU/NPARwhichcanbedeterminedbyrunningaseriesof1or2hourjobswithNPAR=1,2,4,8,16,32foragivennumberofCPUs.NPARmustalwaysbeafactor因子ofNCPUandIbelieveoptimumisusuallyclosetoNCPU/16,althoughthisisprobablycluster集群dependant相关、依赖andpossiblyalsodependantonthetypeofcalculationbeingperformed.得到的CONTCAR是空文件：说明结构优化部分出现了问题。2.Logscfrunningon32totalcoresdistrk:eachk-pointon32cores,1groupsdistr:onebandon32cores,1groupsusingfromnow:INCARvasp.5.3.318Dez12(buildMay19201515:36:57)complexLogbands...vasp.5.3.318Dez12(buildMay19201515:36:57)complexPOSCARfound:0typesand0ions对策1：修改KPOINTS测试7718819911010111111对策2：修改NPAR=1，测试NPAR=1,2,3,4,5,6验证结果：修改NPAR=2，NPAR=4计算都没有出错，但算出来能带结构与文献不符：在此基础上，调整其他参数，得到正确的结果。分别设置NPAR=4（或2），设置KPOINTS6789101112131415比较计算结果。由于在高能区域能带出现不平滑的情况，所以，算能带时，加大K点数，INCAR中设置NBANDS。3Logrelax:WARNING:Sub-Space-MatrixisnothermitianinDAV4-4.681828688433112E-002有时，VASP在电子自洽计算的中间步骤中会出现如下的错误WARNING:DENTET:can'treachspecifiedprecisionNumberofElectronsisNELECT=196.0137087990377RMM:7-0.461353114525E+030.15540E+03-0.29356E+0265620.456E+01BRMIX:veryseriousproblemstheoldandthenewchargedensitydifferoldchargedensity:195.99999new196.013700.758E+01出现此警告(DENTET)的原因是因为无法通过tetrahedron方法得到足够精确的费米能级。也就是将态密度积分到费米面的电子数和体系的价电子数目不一致。可以尝试采用以下方法得以解决此问题：a)选择另一种布里渊区内的积分方法(改变ISMEAR)VASP计算中Sub-Space-MatrixisnothermitianinDAV的错误我在计算界面体系时候，其他计算条件不变，仅改变了一些k格点数，就一直提示如下的错误：DAV:13-0.242323773333E+030.98155E+02-0.87140E+01488320.949E+01BRMIX:veryseriousproblemstheoldandthenewchargedensitydifferoldchargedensity:252.00012new252.299790.809E+01WARNING:Sub-Space-MatrixisnothermitianinDAV90.133520549894753.....解决办法只需调整AMIX,BMIX的值，把他们设置小一些。【Mixing方法：IMIX=typeofmixing混合、混频，AMIX=linearmixingparameter，AMIN=minimalmixingparameter,BMIX=cutoffwavevectorforKerkermixingscheme,AMIX_MAG=linearmixingparameterformagnetization,BMIX_MAG=cutoffwavevectorforKerkermixingschemeformag,WC=weightfactorforeachstepinBroydenmixingscheme,INIMIX=typeofinitialforeachstepinBroydenmixingscheme,MIXPRE=typeofpreconditioninginBroydenmixingscheme,MAXMIX=maximumnumberstepsstoredinBroydenmixer.一般采用其默认值，除非在电子迭代难以收敛的情况，才手动设置AMIX和BMIX等参数值。】对策：grepAMIXOUTCARAMIX=0.40;BMIX=1.00AMIX_MAG=1.60;BMIX_MAG=1.00initialmixingisaKerkertypemixingwithAMIX=0.4000andBMIX=1.0000设置：AMIX=0.01、0.1、0.2、0.3、0.4，BMIX=0.0001、0.001、0.01、0.1、11）设置AMIX=0.01、BMIX=0.0001的情况：grepAMIXOUTCARAMIX=0.01;BMIX=0.00AMIX_MAG=0.04;BMIX_MAG=0.00initialmixingisaKerkertypemixingwithAMIX=0.0100andBMIX=0.0001说明初始值AMIX=0.0100andBMIX=0.0001，最后变成了AMIX=0.01;BMIX=0.00。计算过程没有错误2）设置AMIX=0.1、BMIX=0.001的情况：grepAMIXOUTCARAMI...