各种计算中INCAR设置汇总.docx

-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.Band计算要读取静态（精度提高后比如提高PREC,ENCUT,）的CHGCAR，除了ICHARG=11以及KPOINTS改为线性模式以外，其他的设置与静态计算的设置一致。-bader-ISTART=1ICHARG=0 LCHARG= .TURE.LAECHG=.TURE.NGX=132NGY=188NGZ=268 Bader计算读取优化后或静态（与优化一致）的WAVECAR（ISTART=1）,要保存Bader计算后的CHGCAR(LCHARG=.TRUE.),要设置LAECHG=.TRUE.，NGX/Y/Z的设置是优化计算中OUTCAR里面推荐的NGX/Y/Z值的2倍（比如，优化时OUTCAR中WARNING: aliasing errors must be expected set NGX to 54 to avoid them，此时bader计算中应设置NGX=108）.其他设置与优化时一致。-GGA+U-LMAXMIX=4 ! for d elements increase LMAXMIX to 4, f: LMAXMIX = 6LDAU=.TURE.LDAUTYPE=2LDAUU=3 0 0LDAUL=2 -1 -1GGA+U设置，可从OUTCAR中看出，LDA+U is selected, type is set 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 -HSE HF- ISTART=1 ICHARG=1GGA=PE RP stands for RPBE, PE for PBE, 91 for PW91LHFCALC = .TRUE. Hartree Fock is set to；The flag specifies, whether Hartree-Fock type calculations are performed HFSCREEN = 0.207 screening length (either q_TF or 0.3 A-1)ALGO = Damped ; TIME = 0.3 timestep for ELMPRECFOCK= Fast Normal, Fast or Accurate (Low or Medium for compatibility)NKREDZ=3 reduce k-point grid by-Output Control:- LWAVE=.FALSE. LCHARG=.FALSE. LORBIT=11 EMIN=-10.0 EMAX=10.0 NEDOS=2001HSE计算时由于计算量较大，一般只做单点校正，顺便会一起做DOS计算。做HSE计算时由于只做单点优化，因此最好读取PBE或RPBE优化后的WAVECAR/CHGCAR.具体设置只需在PBE优化中加入HF部分即可，HF的计算一般设置LHFCALC = .TRUE., ALGO = Damped, TIME = 0.3(一般推荐设为0.4，但不易收敛时可将其调小),具体设置详见VASP5.3.5手册119-121，123页，也可参见网页/blog-567091-732988.html -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 =11 NEDOS=2101 EMAX=6 EMIN=-15DOS计算要读取静态或优化后的WAVECAR,然后提高精度ENCUT,PREC=Accurate,KPOINTS（abc）设置比优化的要高即a+2,b+2,c+2,加2是为了使取点为基数，也可以+4/6/8等，但计算量会很大，有时候服务器承受不了，计算不动，因此不宜取太大；或者读取提高精度后(ENCUT,PREC,KPOINTS)静态的CHARG,然后将SIGMA设小一点，之后就是能窗的设置，一般是优化后的E-Fermi值加减10就可以，比如上面所设的值，优化后的fermi能级应该在4-5之间，然后EMAX设为6，EMIN设为-15，此时NEDOS=(EMAX-EMIN)*100+1，加1是由于加上本身，比如0-100之间总共有100+1个个数。其他的设置与一般优化设置相同，最后不必保留计算后的WAVECAR,CHGCAR,我们需要的是DOSCAR-PARCHG-LPARD=.TURE. Evaluate partial (band and/or k-point) decomposed charge density.NBMOD=-3 ! 0 Number of values in the array IBAND . If IBAND is specified, NBMOD is set automatically to the correct value (in that 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. 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 LSEPB=.FALSE. Specifies whether the charge density is calculated for every band separately and written to a file PARCHG.nb.(TRUE) or whether charge density is merged for all selected bands and write to the file PARCHG.ALLB. or PARCHG. Default is FALSE. LSEPK=.FALSE. Specifies whether the charge density of every k-point is write to the files PARCHG.nk (TRUE) or whether it is merged (FALSE) to a single file. If the merged file is written, then the weight of each k-point is determined from the KPOINTS file, otherwise the kpoints weights of one are chosen.PARCHG分析主要是可以分析DOS图中具体的轨道，从而看其组成。PARCHG计算主要是基于DOS计算之后选取某一能区（能量区间）范围内的轨道进行分析，相当于是从DOSCAR中取出单独的信息，屏蔽不需要的轨道信息，因此不需要另外单独的计算，只是分解DOSCAR而已，孤儿其他的设置应该与DOS计算的设置一致，有时候KPOINTS的设置也可以小点，主要是精度会上不去，但都是想要单独分析某一能区的信息。ENIT设置区间。详见VASP5.3.5手册105页-TS opt- POTIM =0.05 default is 0.5 for frequency calculations a smaller values should be set ,0.02 example. 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 time-step for ionic-motionSPRING=-5 recommended setting; The nudged elastic band method is applied when SPRING is set to a negative value LCLIMB=.FALSE.NEB方法计算过渡态，在00,05（XX）中间插入4个点（IMAGES=4，XX=number of images+1）,通过SPRING设置力常数( In addition to the IMAGES tag, a spring constant can be supplied in the SPRING tag)，SPRING为负数时表示采用NEB方法计算力常数，一般默认为-5，LCLIMB=.FALSE.表示采用NEB方法计算，如果LCLIMB=.TRUE.则表示采用CINEB方法计算过渡态，一般最好不要用CINEB，有时候结果会比较诡异，一般难以收敛，除非过渡态很简单；过渡态优化时只能用POTIM=0.05，无论哪种计算方法，QN或CG;刚开始计算TS时可取精度低一点比如力收敛标准为0.1，此时可以做单点（能量最高的点）优化，或者继续NEB优化，刚开始切不可取过大的NSW，一般300步以内力不到0.1左右，则需改方法或改变初始猜测。也可参见网页/vtsttools/ - optmization 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(positive for energy,negetive for force) NSW = 1000 number of steps for IOMNEB插入点做过渡态后取能量最高的点然后只能用QN的方法优化得到过渡态，此时POTIM可取范围0.050.2，最好刚开始用0.05，当力接近0.1但一直在0.1附近徘徊时，可以重新建POTIM取大一点比如0.1或0.2，之后再继续优化，但当力趋近0.05又一直不能更小时，这时可以将能量的收敛精度调小比如EDIFF=1e-5，然后继续优化，一般过渡态收敛到力0.05，能量标准1e-5就可以啦（有时候过渡态比较难收敛时做到0.05就可以啦）。最好保留WAVECAR或CHARG，下一步频率计算需要用到。-frequency- 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 = 4 NFREE=2频率计算时要读上一步优化的WAVECAR或CHGCAR,或2者同时读取也可以，有时候也可以不用读，但一般是磁性体系或是自选变化比较太的体系其态不易收敛的必须要读，主要是设置POTIM=0.02或0.01，NFREE=2或4，NSW=1，IBRION=5，这4个参数是计算频率的必设，其中NFREE=2表示是在我们所取点的左右2边各取一个点来拟合曲线做其二阶导求力常数k，继而求得频率，详见VASP5.3.5手册60-61页（NFREE =2 uses central difference, i.e. each ion is displaced in each direction by a small positive and negative displacement， POTIM x , POTIM y, POTIM z ；For NFREE =4, four displacement are used， POTIM x and 2 POTIM x， POTIM y and 2 POTIM y，For NFREE =1, only a single displacement is applied (it is strongly recommend to avoid NFREE =1).）；For IBRION =5, all atoms are displaced in all three Cartesian directions, resulting in a significant computational effort even for moderately sized high symmetry systems. For IBRION =6, however only symmetry inequivalent displacements are considered, and the remainder of the Hessian matrix is filled using symmetry considerations. 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 defaulted to 0.015 A，我们推荐的使用0.01或0.02其中对于我们的服务器cluster，不知道出于什么原因要注释掉NPAR,不然设为1或4都会报错，然后死掉。 -MD Ionic Relaxation:- EDIFFG = -0.03 Converge criterion(positive for energy,negetive for force) POTIM = 2 default is 0.5 for frequency calculations a smaller values should be set ,0.02 example. time step in fs NSW = 2000 IBRION = 0 -1:no update 0:MD 1:quasi-New 2:CG SMASS = 3 controls the velocities during an ab-initio molecular dynamics. TEBEG = 300 start temperature, temperature in K TEEND = 300 final t