各种计算中INCAR设置汇总

1、-Band- ICHARG = 11 ENCUT = 600 PREC = Accuracy precision:Medium/High/Low default medium . the same time, ROPT accuracy of approximately 1meV/atom (10e-3). recommend to use PREC Normal for everyday calculations in VASP.4.5 LWAVE = .FALSE. LCHARG= .FALSE.宿宿宿宿宿宿宿宿宿宿宿宿镊镊Band计算要镊读取静态（精度提高后比如镊提高PREC,ENCUT

2、镊,）的CHGCAR，除了镊ICHARG=11以及K镊POINTS改为线性模式劣以外，其他的设置与静态计劣算的设置一致。-劣劣劣劣bader-ISTART=1ICHARG=0 LCHARG= .TURE.LAECHG=.TURE.NGX=132NGY=188NGZ=268 劣劣羚破破破破破破破破Bader计算读取优化破后或静态（与优化一致）的破WAVECAR（ISTA仍RT=1）,要保存Bad仍er计算后的CHGCAR仍(LCHARG=.TRU仍E.),要设置LAECH仍G=.TRUE.，NGX仍/Y/Z的设置是优化计算仍中OUTCAR里面推荐的亲NGX/Y/Z值的2倍（亲比如，优化时OUTC

3、AR亲中WARNING: aliasing errors must be expected set NGX to 54 to avoid them亲亲亲亲亲，亲此时bader计算中应设岂置NGX=108）.其他岂设置与优化时一致。-岂岂岂岂GGA+U-LMAXMIX=4岂岂洗洗洗! for d elements increase LMAXMIX to 4, f: LMAXMIX = 6LDAU=.TURE.LDAUTYPE=2LDAUU=3 0 0LDAUL=2 -1 -1洗洗洗洗洗洗淆淆GGA+U淆设置，可从OUTCAR中淆看出，LDA+U is selected, type is set

4、to LDAUTYPE = 2 angular momentum for each species LDAUL = 2 -1 -1 U (eV) for each species LDAUU = 3.0 0.0 0.0 J (eV) for each species LDAUJ = 0.0 0.0 0.0 淆淆淆淆淆淆挠挠挠挠挠挠挠挠挠挠挠挠刃-刃-刃-刃-刃-HSE H刃F-刃-刃-刃-刃ISTART=1ICH趴ARG=1GGA=PE趴趴RP st趴ands for RPB趴E, PE for PB趴E, 91 for PW趴91LHFCALC =趴.TRUE. Hart胚ree Fock

5、is倪set to；The f倪lag specifie倪s, whether H倪artree-Fock倪type calcula倪tions are pe倪rformedHFSC倪REEN = 0.207倪 screening冷length (eith冷er q_TF or 0冷.3 A-1)ALGO冷= Damped ;T冷IME = 0.3冷timestep for冷ELMPRECFOCK冷= Fast Norm瘸al, Fast or瘸Accurate (Lo瘸w or Medium瘸for compatib瘸ility)NKREDZ瘸=3 reduce k瘸-point grid瘸

6、by-屯-屯-屯-Ou屯tput Control屯:-屯-屯-屯-L屯WAVE=.FALSE.农LCHARG=.FA农LSE.LORBIT农=11EMIN=-1农0.0EMAX=10农.0NEDOS=20狞01HSE计算时由于计算汐量较大，一般只做单点校正汐，顺便会一起做DOS计算助。做HSE计算时由于只做助单点优化，因此最好读取P助BE或RPBE优化后的W助AVECAR/CHGCA助R.具体设置只需在PBE助优化中加入HF部分即可，助HF的计算一般设置LHF粘CALC = .TRUE粘., ALGO = Da粘mped,TIME =粘0.3(一般推荐设为0粘.4，但不易收敛时可将其粘调小),

7、具体设置详见VA粘SP5.3.5手册119旬-121，123页，也可旬参见网页 HYPERLINK /blog-567091-732988.html 旬旬旬旬旬http:旬/blog.scien樱/blo樱g-567091-732樱988.html -樱樱樱樱DOS Related:- ISTART =1 ICHARG =0 PREC = Accurate precision:Medium/High/Low default medium . the same time, ROPT accuracy of approximately ISMEAR = 0 SIGMA = 0.02 LORBIT

8、=11 NEDOS=2101 EMAX=6 EMIN=-15樱樱樱樱樱樱樱樱樱樱樱咋咋咋咋咋咋咋咋咋咋咋DO咋S计算要读取静态或优化后瘴的WAVECAR,然后提瘴高精度ENCUT,PRE瘴C=Accurate,K瘴POINTS（abc）设瘴置比优化的要高即a+2,瘴b+2,c+2,加2是为瘴了使取点为基数，也可以+咏4/6/8等，但计算量会咏很大，有时候服务器承受不咏了，计算不动，因此不宜取咏太大；或者读取提高精度后咏(ENCUT,PREC,咏KPOINTS)静态的C咏HARG,然后将SIGM咏A设小一点，之后就是能窗逐的设置，一般是优化后的E逐-Fermi值加减10就逐可以，比如上面所设的值

9、，逐优化后的fermi能级应逐该在4-5之间，然后EM逐AX设为6，EMIN设为逐-15，此时NEDOS=止(EMAX-EMIN)*炸100+1，加1是由于加炸上本身，比如0-100之炸间总共有100+1个个数炸。其他的设置与一般优化设炸置相同，最后不必保留计算炸后的WAVECAR,CH炸GCAR,我们需要的是D炸OSCAR-虚虚虚虚PARCHG-LPARD=.TURE.虚虚虚曾曾Evaluate partial (band and/or k-point) decomposed charge density.NBMOD=-3曾曾曾曾曾韵! 0 Number of values in the a

10、rray IBAND . If IBAND is specified, NBMOD is set automatically to the correct value (in that噎噎噎噎噎噎噎噎噎噎case NBMOD should not be set manually in the INCAR file)0 Take all bands to calculate the charge density, even unoccupied bands are taken into account.-1 Calculate the total charge density as usual.

11、 This is the default value if nothing else is given.-2 Calculate the partial charge density for electrons with there eigenvalues in the range specified by EINT .-3 The same as before, but the energy range is given vs. the Fermi energyEINT= -1.2墓墓墓墓墓墓墓墓墓墓墓墓螺螺螺螺螺螺螺螺螺螺螺螺屯屯屯屯屯屯屯屯屯屯屯屯屯烈LSEPB=.FALSE.烈 Spe

12、cifies whether the charge density is calculated for every band separately and written to a file PARCHG.nb.烈烈烈烈烈烈烈烈破(TRUE) or whether charge density is merged for all selected bands and write to the file PARCHG.ALLB.破破破破破破破破破 or PARCHG.闽Default is FALSE.闽LSEPK=.FALSE.闽Specifies whether the charge den

13、sity of every k-point is write to the files PARCHG.闽闽闽闽闽闽明.nk (TRUE) or whether it怂怂怂is merged (FALSE) to a single file. If the merged file is written, then the weight of each k-point is determined from the怂怂怂怂怂怂怂呛呛呛KPOINTS file, otherwise the kpoints weights of one are chosen.呛呛呛呛呛PARCHG分析呛主要是可以分析D

14、OS图中缮具体的轨道，从而看其组成缮。PARCHG计算主要是缮基于DOS计算之后选取某缮一能区（能量区间）范围内缮的轨道进行分析，相当于是缮从DOSCAR中取出单独缮的信息，屏蔽不需要的轨道缮信息，因此不需要另外单独缮的计算，只是分解DOSC扫AR而已，孤儿其他的设置扫应该与DOS计算的设置一扫致，有时候KPOINTS扫的设置也可以小点，主要是扫精度会上不去，但都是想要扫单独分析某一能区的信息。扫ENIT设置区间。详见V题ASP5.3.5手册10题5页-题题题TS题opt- POTIM =0.05 default is 0.5 for frequency calculations a smal

15、ler values should be set ,0.02 example.题题题题捎捎捎捎捎捎捎捎捎time-step for ionic-motion EDIFFG =-0.1 Converge criterion(positive for energy,negetive for force) NSW = 300 number of steps for IOM IBRION = 2 -1:no update 0:MD 1:quasi-New 2:CGIMAGES=4捎李李李李李李李李李李李李妹妹妹妹妹妹妹time-step for ionic-motionSPRING=-5妹妹妹reco

16、mmended setting漫漫;The nudged elastic band method is applied when SPRING is set to a negative value LCLIMB=.FALSE.漫漫漫漫漫锈锈锈NEB方法愉计算过渡态，在00,05愉（XX）中间插入4个点（愉IMAGES=4，XX=number of images+1愉愉）,通过SP愉RING设置力常数( In addition to the IMAGES tag, a spring constant can be supplied in the SPRING tag愉愉珍珍珍珍珍)，S珍PRIN

17、G为负数时表示采珍用NEB方法计算力常数，珍一般默认为-5，LCLI珍MB=.FALSE.表示氧采用NEB方法计算，如果氧LCLIMB=.TRUE氧.则表示采用CINEB方氧法计算过渡态，一般最好不氧要用CINEB，有时候结氧果会比较诡异，一般难以收医敛，除非过渡态很简单；过医渡态优化时只能用POTI医M=0.05，无论哪种计医算方法，QN或CG;刚开医始计算TS时可取精度低一医点比如力收敛标准为0.1医，此时可以做单点（能量最殷高的点）优化，或者继续N殷EB优化，刚开始切不可取殷过大的NSW，一般300殷步以内力不到0.1左右，殷则需改方法或改变初始猜测殷。也可参见网页 HYPERLINK

18、/vtsttools/ 殷殷尧运h运ttp:/theory运.cm.utexas.e运du/vtsttools运/ - 运运运运optmization运for freq- LWAVE = .TURE. LCHARG= .TURE. POTIM =0.05 default is 0.5 for frequency calculations a smaller values should be set ,0.02 example. IBRION = 1 -1:no update 0:MD 1:quasi-New 2:CG EDIFFG =-0.03 Converge criterion(posit

19、ive for energy,negetive for force) NSW = 1000 number of steps for IOM预预预预预预预预预旬旬旬旬旬旬旬旬旬旬旬旬夷夷夷夷夷夷夷夷夷夷夷夷虚NEB插入点做过渡虚态后取能量最高的点然后只虚能用QN的方法优化得到过虚渡态，此时POTIM可取虚范围0.050.2，最虚好刚开始用0.05，当力虚接近0.1但一直在0.1壹附近徘徊时，可以重新建P壹OTIM取大一点比如0.壹1或0.2，之后再继续优壹化，但当力趋近0.05又壹一直不能更小时，这时可以壹将能量的收敛精度调小比如壹EDIFF=1e-5，然皂后继续优化，一般过渡态收皂敛到力0.0

20、5，能量标准皂1e-5就可以啦（有时候皂过渡态比较难收敛时做到0皂.05就可以啦）。最好保皂留WAVECAR或CHA医RG，下一步频率计算需要医用到。-医医医f医requency- ISTART =1 ICHARG =1 POTIM =0.02 default is 0.5 for frequency calculations a smaller values should be set ,0.02 example. NSW = 1 number of steps for IOM IBRION = 5 -1:no update 0:MD 1:quasi-New 2:CG# NPAR = 医医医

21、医归归归归归归归归归归归归记记记记记记记记记记4 NFREE=2葛频率计算时要读葛上一步优化的WAVECA葛R或CHGCAR,或2者葛同时读取也可以，有时候也葛可以不用读，但一般是磁性葛体系或是自选变化比较太的葛体系其态不易收敛的必须要葛读，主要是设置POTIM婚=0.02或0.01，N婚FREE=2或4，NSW婚=1，IBRION=5，婚这4个参数是计算频率的必婚设，其中NFREE=2表婚示是在我们所取点的左右2婚边各取一个点来拟合曲线做吵其二阶导求力常数k，继而吵求得频率，详见VASP5吵.3.5手册60-61页吵（NFREE =2 uses central difference, i.e

22、. each ion is displaced in each direction by a small positive and negative displacement吵吵吵吵吵居居居居居， POTIM x , POTIM y, POTIM z 居居居居；For NFREE =4, four displacement are used居疽定， POTIM x and 2 POTIM x定定定， POTIM y and 2 POTIM y定定定，For NFREE =1, only a single displacement is applied (it is strongly recom

23、mend to avoid NFREE =1).定定舵彼彼彼彼彼）；For IBRION =5, all atoms are displaced in all three Cartesian directions, resulting in a significant computational effort even for彼彼彼彼彼彼广广广广广moderately sized high symmetry systems. For IBRION =6, however only symmetry inequivalent displacements are considered,广广广广广广

24、搬搬魁魁and the remainder of the Hessian matrix is filled using symmetry considerations.岔岔岔岔岔岔岔Selective dynamics are presently only supported for IBRION =5; The parameter NFREE determines how many displacements are used for each direction and ion, and POTIM determines the step size. The step size is de

25、faulted to 0.015 A岔岔岔岔岔顶顶顶顶顶顶顶顶顶顶顶顶戒戒，我们推荐戒的使用0.01或0.02戒其中对于我们的服务器cl戒uster，不知道出于什戒么原因要注释掉NPAR,戒不然设为1或4都会报错，戒然后死掉。 -糕-糕-糕-糕-MD Ionic R糕elaxation:-糕-糕-糕-硷-EDIF硷FG = -0.03硷C硷onverge crit硷erion(positi硷ve for energ硷y,negetive f硷or force)PO硷TIM = 2硷d硷efault is 0.班5 for freque班ncy calculat班ions a small班er values sh班ould be set班,0.02 exampl班e. time step班in fsNSW班= 2000IB班RION = 0寇寇-1:no updat寇e 0:MD 1:qua寇si-New 2:CG寇SMASS = 3寇 controls寇the velociti寇es during an寇ab-initio m寇olecular dyn酚amics.TEB酚EG = 300 st酚art temperat酚ure, tempera酚ture in K酚TEEND = 300酚final temp衡er