0nions英语怎么读

I know you are now having trouble communicating with others,and you may often feel lonely.That's because you rae new there and people don't know about you.But I think you can make it if only you can follow the advice below. FIrst,you should take an active part in the discussions and show your own poinions about the matters,and at the same time,learn to listen to other people's views.Second,youshould learn about your classmates' likes and dislikes.This way,you can get to know more different people and show them that you are just as friendly.Last but not least,I'm always here ready to help. With time going on,people will know you better and will like to make friends with you if you can do as the above.

Dragon Boat Festival is my favourite festival.During the holiday of Dragon Boat Festival,I got together with my family to have a big meal.We ofen ate the zongzi.It tasted very nice.And we saw the Dragon Boat Races.I felt excited because the race was bustling with noise and excitement.At Dragon Boat Festival,we also drank realgar wine.Some people thought drank realgar wine can protect themselves from illness.Dragon Boat Festival was interesting and I like it very much. My trip to Beijing I went on a trip to Beijing on Sunday morning.I arrived in Beijing by bus in afternoon.I was excited.Because,Beijing is the capital city of our country.I went to the Palace Museum.I went to the Great Wall.I went shopping.I ate in restaurant.I went to the Tian'anmen Square to fly kites.Beijing is so great.I love Beijing.I'm very happy.

INCAR各个参数列表详解如下： >SYSTEM name of System 任务的名字 *** >NWRITE verbosity write-flag (how much is written) 输出内容详细程度 0-3 缺省2 如果是做长时间动力学计算的话最好选0或1(首末步/每步核运动输出) 据说也可以结合shell的tail或grep命令手动输出 >ISTART startjob: restart选项 0-3 缺省0/1 for 无/有前次计算的WAVECAR(波函数) 1 'restart with constant energy cut-off' 2 'restart with constant basis set' 3 'full restart including wave function and charge prediction' ICHARG charge: 1-file 2-atom 10-const Default:if ISTART=0 2 else 0 ISPIN spin polarized calculation (2-yes 1-no) default 2 MAGMOM initial mag moment / atom Default NIONS*1 INIWAV initial electr wf. : 0-lowe 1-rand Default 1 only used for start jobs (ISTART=0) IDIPOL calculate monopole/dipole and quadrupole corrections 1-3 只计算第一/二/三晶矢方向适于slab的计算 4 全部计算尤其适于就算孤立分子 >PREC precession: medium, high or low(VASP.4.5+ also: normal, accurate) Default: Medium VASP4.5+采用了优化的accurate来替代high,所以一般不推荐使用 high。不过high可以确保'绝对收敛'，作为参考值有时也是必要的。同样受推荐的是normal，作为日常计算选项，可惜的是说明文档提供的信息不足。受PREC影响的参数有四类：ENCUT; NGX,NGY,NGZ; NGXF, NGYF, NGZF; ROPT 如果设置了PREC，这些参数就都不需要出现了当然直接设置相应的参数也是同样效果的，这里不展开了，随后详释 >ENCUT energy cutoff in eV : default taken from POTCAR-file important! 重要到几乎最好不要手工去设置除非文献告诉你要用多少，或者经过结果可靠性的验证当然，为了测试一下提交的任务，也不妨先设个较小的值附加说明：当且仅当POTCAR里头没有设置ENCUT时(其实貌似没有才是常态)，才受PREC设置影响从POTCAR里找出相应的ENMAX/ENMIN值来设置。 PREC= Low Medium Accurate High ENCUT= ENMIN ENMAX ENMAX 130%ENMAX 对于多个元素的POTCAR不同的ENMAX/ENMIN，都取最大值 >NGX,NGY,NGZ: FFT mesh for wavefunctions >NGFX, NGFY, NGFZ: FFT mesh for charges 也是两类重要的最好不要去动的参数，PREC设置将从POTCAR中自动读取。 PREC=High,Accurate 2倍值，用来避免wrap around errors得到精确解 PREC=Low,Medium,Normal 3/4 也已经足够精确到 1 meV/atom >LREAL: Default= .FALSE. 赝势的非局域部分用到的一个积分在倒格空间或者实空间都可以求值。这个选项就是决定是在哪个空间里求。在倒格空间里，采用平面波基组求解，在实空间里，采用积分球求解。缺省是.FALSE，即不在实空间求。但效率会低一些。其他选项是 O or On,A or Auto 和.True.。 On和.TRUE.的差别在于是否使用King-Smith算法优化，Auto则自动选择，推荐。 >ROPT: 优化控制每个核周围的积分球内的格点数，LREAL=Auto or On For LREAL=On PREC= Low 700 points in the real space sphere ( ROPT=0.67) PREC= Med 1000 points in the real space sphere ( ROPT=1.0) PREC= High 1500 points in the real space sphere ( ROPT=1.5) For LREAL=Auto PREC= Low accuracy 1e-2 ( ROPT=0.01) PREC= Med accuracy 2e-3 ( ROPT=0.002) PREC= High accuracy 2e-4 ( ROPT=2E-4) >NELM, NELMIN and NELMDL nr. of electronic steps Default 最大电子自洽循环次数 NELM = 60 最小次数 NELMIN = 2 弛豫次数 NELMDL = -5 if ISTART=0, INIWAV=1, and IALGO=8 -12 if ISTART=0, INIWAV=1, and IALGO=48 0 else 如果初始的波函数采取随机赋值，即ISTART=0, INIWAV=1，那么很可能开始的值比较离谱，那么在第一步核运动循环之前采用NELMDL(负值)步的非自洽(保留初始的H)步计算将减少计算所需的时间。如果NELMDL取正值，将在每次核运动之后附加指定次数的弛豫步，目前不知道可以干嘛 >EDIFF 电子SC循环的收敛精度缺省：1e-4 注意，即使EDIFF=0，NELM步也会执行 >EDIFFG 核运动的收敛精度缺省：EDIFF*10 (总能量) EDIFFG<0 则在所有的力都小于EDIFFG时停止 EDIFFG=0 则在NSW步后停止此参数不支持MD，仅用于Relax >NSW 指定核运动步数缺省: 0 NBLOCK and KBLOCK inner block; outer block Default NBLOCK = 1 KBLOCK = NSW >IBRION ionic relaxation: -1-Fixed 0-MD 1-quasi-New 2-CG 3-Damp 5-freq Default if NSW=0 or 1 IBRION=-1 else IBRION=0 这个参数是和ISIF;IALGO/ALGO一起决定怎么算的最重要的参数 1-3 是三种Relax的方法，受ISIF决定是否固定核位置、晶胞大小和形状 0 是标准的ab-initio MD，不受ISIF影响，即不改变晶胞大小和形状 5 大概是和0差不多吧？支持Hessian和Freq(仅Г点)的计算以及部分固定的MD 详细的要在示例中具体情况具体分析了。 >ISIF calculate stress and what to relax Default if IBRION=0 (MD) 0 else 2 ISIF│calculate │ calculate │relax │ change │ change │ force │stress tensor │ions │ cell shape │cell volume ──┼─────┼───────┼───┼──────┼────── 0 │ yes │ no │yes │ no │no 1 │ yes │ trace only │yes │ no│no 2 │ yes │ yes │yes │ no │no 3 │ yes │ yes │yes │ yes │yes 4 │ yes │ yes │yes │ yes │no 5 │ yes │ yes │no │ yes │no 6 │ yes │ yes │no │ yes │yes 7 │ yes │ yes │no │ no │yes Trace only means that only the total pressure IWAVPR prediction of wf.: 0-non 1-charg 2-wave 3-comb Default if IBRION=0 (MD) 2 if IBRION=1,2 (relaxation) 1 else (static calculation) 0 以上选项保存TMPCAR +10 则全部使用内存，不保存此文件 IWAVPR determines how wave functions and/or charge density are extrapolated from one ionic configuration to the next configuration. >ISYM symmetry: 0-nonsym 1-usesym 是否使用对称性 Default 1 SYMPREC determines precision of the positions in POSCAR file. Default 1e-5 LCORR Harris-correction to forces. Default .TRUE. >POTIM time-step for ion-motion (fs) Default IBRION=0 (MD) no default,必须指定，MD每步步长 IBRION=1,2,3 (relaxation) 0.5 最小化的'scaling constant',尤其是IBRION=1 >TEBEG, TEEND temperature during run (MD有效) Default: TEBEG = 0 TEEND = TEBEG 注意VASP的温度定义与实际温度有细微的差别，所以 TEBEG=T×(N-1)/N T为实际温度，N为原子数 SMASS 控制MD中的速度模拟方法 default -3 微正则系综(总自由能不变) -2 保持初速度不变 -1 每NBLOCK步调整速度，来保证动能连续 >=0 Nosé算法模拟正则系综，(不懂-,-) NPACO and APACO NPACO : number of slots for pair correlation (PC) function. Default 256 APACO : maximum distance for the evaluation of PC function in A. Default 16 简单说就是在不超过APACO的NPACO个距离上求成对相关函PCF RWIGS Wigner-Seitz半径 DOS计算用 >NELECT 总电子数如果系统不是电中性的就必须设置，所带电荷作为均一的背景电子气考虑 NUPDOWN default不考虑电子自旋态改变的可能 EMIN, EMAX energy-range for DOSCAR file >ISMEAR part. occupancies: -5 tet with Blochl -4-tet -1-fermi 0-gaus >0 MP 采用所谓部分占有波函数，用一个函数来平滑积分，尤其是对于金属体系可减少k点 Default ISMEAR = 1 如果在KPOINTS里使用了tetrahedra方法推荐ISMEAR=5 SIGMA determines the width of the smearing in eV Default SIGMA = 0.2 >ALGO algorithm: Normal (Davidson) | Fast (mixed)| Very_Fast (RMM-DIIS) >IALGO algorithm: use only 48 (RMM-DIIS) or 38(Davidson) or 8(CG) Default IALGO = 38 for VASP4.5 算法是最重要的参数之一。一般VASP推荐使用的是以上三种算法，一般来说8/38是初期比较快收敛，在接近平衡时采用48较快，在初期或MD时使用48可能会遇到不收敛的情况。也可以使用ALGO参数来替代IALGO，设置Fast，VASP会先用38，再自动切换到48。各种算法只要收敛，结果应该一致。另一个可能有用的选项是-1。不进行实际的计算，只对重要的步骤做计算测试，并将测试得到的各部分耗时输出在OUTPUT里。 VOSKOWN use VWN interpolation 算法，default 0 不用，如果使用了PW91或者需要计算磁性质，不妨设为1 用 mixing tag & MAXMIX IMIX = type of mixing AMIX = linear mixing parameter AMIN = minimal mixing parameter BMIX = cutoff wave vector for Kerker mixing scheme AMIX_MAG = linear mixing parameter for magnetization BMIX_MAG = cutoff wave vector for Kerker mixing scheme for mag. WC = weight factor for each step in Broyden mixing scheme INIMIX = type of initial mixing in Broyden mixing scheme MIXPRE = type of preconditioning in Broyden mixing scheme MAXMIX = maximum number steps stored in Broyden mixer Default for US-PP non-magnetic IMIX = 4 AMIX = 0.8 BMIX = 1.0 WC = 1000. INIMIX = 1 MIXPRE = 1 MAXMIX = -45 值得注意的是，在MD或者Relax的时候，设置MAXMIX(>0,一般约3倍的电子SC步数)，可能会大大减少核运动步数。但是同时会增加对内存的要求。 LWAVE,LCHARG and LVTOT create WAVECAR/CHGCAR/LOCPOT LELF create ELFCAR LORBIT create PROOUT 输出文件的选项 NPAR 并行计算band的节点数，每一个节点计算一个band当然可以提高并行效率，减少通讯量，不过貌似现在硬件的主要限制还是内存，而这个选项的使用可能会大幅增加内存的需求 >NBANDS 总能带数。之所以把它放在最后，是因为它对于解决内存需求的重要性。计算需要大量的能带(空带)，至少要1个空带(否则VASP会给出警告)。一般NBANDS=NELECT/2+NIONS/2 以上可得到较精确的结果，如果内存不够就只好减少NBANDS，在牺牲精度和体系大小之间平衡了。最后提示一下大多数参数的首字母代表了参数的性质 I 初始化 L 逻辑开关 E 能量 N 数目 T 温度便于记忆 :)

hang the nions

To cope with your problem,there are two possible solutions you could adopt to. Firstly, to join a club after class. By doing this, you can meet a lot of friends, since you have the same topic of convefrsation, it will be easy to make friends. And in this way, you can replace you lonliness with a sense of belong. Another thing you can do is talk with your classmates more often. You can help them to deal with subjects problems, or talk about the latest television programs, such as Gossip girl, Big Bang. It is known that emotional interaction could promote friendship.

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