当前位置：搜档网 › Bi2Se3未考虑vdw的错误汇总

Bi2Se3未考虑vdw的错误汇总

在没有考虑vdw作用之前，算Bi2Se3材料soc中出现的错误汇总

V ASP自旋轨道耦合计算错误汇总

静态计算时，报错：

VERY BAD NEWS! Internal内部error in subroutine子程序IBZKPT:

Reciprocal倒数的lattice and k-lattice belong to different class of lattices. Often results are still useful (48)

INCAR参数设置：

对策：根据所用集群，修改INCAR中NPAR。将NPAR=4变成NPAR=1，已解决！

错误：sub space matrix类错误

报错：静态和能带计算中出现警告：W ARNING: Sub-Space-Matrix is not hermitian共轭in DA V

结构优化出现错误：

WARNING: Sub-Space-Matrix is not hermitian in DA V 4 -4.681828688433112E-002

对策：通过将默认AMIX=0.4，修改成AMIX=0.2（或0.3），问题得以解决。

以下是类似的错误：

WARNING: Sub-Space-Matrix is not hermitian in rmm -3.00000000000000

RMM: 22 -0.167633596124E+02 -0.57393E+00 -0.44312E-01 1326 0.221E+00BRMIX:

very serious problems the old and the new charge density differ old charge density: 28.00003 new 28.06093 0.111E+00

错误：

WARNING: Sub-Space-Matrix is not hermitian in rmm -42.5000000000000

ERROR FEXCP: supplied Exchange-correletion table is too small, maximal index : 4794

错误：结构优化Bi2Te3时，log文件：

WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.199E+01

RMM: 200 0.179366581305E+01 -0.10588E-01 -0.14220E+00 718 0.261E-01

BRMIX: very serious problems the old and the new charge density differ old charge density: 56.00230 new 124.70394 66 F= 0.17936658E+01 E0= 0.18295246E+01 d E =0.557217E-02

curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00

ZBRENT: fatal error in bracketing

please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue

但是，将CONTCAR拷贝成POSCAR，接着算静态没有报错，这样算出来的结果有问题吗？

对策1：用这个CONTCAR拷贝成POSCAR重新做一次结构优化，看是否达到优化精度！

对策2：用这个CONTCAR拷贝成POSCAR，并且修改EDIFF（目前参数EDIFF=1E-6）,默认为10-4

错误：

WARNING: Sub-Space-Matrix is not hermitian in DA V 1 -7.626640664998020E-003

网上参考解决方案：

对策1：减小POTIM: IBRION=0，标准分子动力学模拟。通过POTIM控制步长。

POTIM：当IBRION=1,2或3时，是力的一个缩放常数（相当于确定原子每步移动的大小），默认值为0.5。

对策2：改IBRION=1，采用准牛顿算法来优化原子的位置。

原IBRION=2，采用共轭梯度算法来优化原子的位置

对策3：修改ISMEAR

对策4：换成CG 弛豫（共轭梯度算法）IBRION=2 (决定结构优化过程中，原子如何移动或弛豫)

IBRION=2 离子是否运动，1不运动但做NSW外循环。0动力学模拟，1准牛顿法离子弛豫

2 CG法离子弛豫，

3 采用衰减二阶运动方程离子弛豫，

INCARrelax中设置IBRION=2，未解决！

对策5：用的CG算符，出现的错误是CG算符不能算，在INCAR中加上IALG=Fast（电子优化采用blocked Davidson

方法[IALGO=38 : IALG=Normal]和RMM-DIIS算法[IALGO=48 : IALG=Very_Fast]混合）试一试IALG=Fast (两种方法混用)

IALG=Very_Fast (等价于IALGO=48)

IALG=Normal （等价于IALGO=38）

INCAR中加上IALG=Fast 已解决！（1QL、2QL已解决，3QL以上未解决）

V ASP FORUM: the error is due to a LAPCK call (ZHEGV): ZHEGV computes all the eigenvalues本征值, and optionally随意地, the eigenvectors of a complex generalized Hermitian-definite eigenproblem .

there may be several reasons for that error:

1) the RMM-DIIS diagonalisation algorithm is not stable for your specific setup of the calculation. --> use ALGO = Normal (blocked Davidson) or ALGO = Fast (5 steps blocked Davidson, RMM-DIIS)

用ALGO=Normal IALGO=48 或者ALGO=Fast

a) maybe your input geometry was not reasonable (error occurs at the very first ionic step, please have a look for the geometry data of your run in OUTCAR ) or

b) the last ionic relaxation step lead to an unreasonable geometry (compare the input and output geometries of the last ionic relaxation steps in XDA TCAR).

In that case (2b) it can be helpful to --> switch to a different relaxation algorithm (IBRION-tag) --> reduce the step size of the first step by setting POTIM smaller than the default value

改变IBRION，减少步长POTIM

3) The installation of the LAPACK on your machine was not done properly: use the LAPACK which is delivered with the code (vasp.4.lib/lapack_double.o)

4) If the error persist although you switched to the Davidson algorithm: on some architectures (especially SGI) some LAPACK routines are not working properly. However, it is possible to avoid the usage of the ZHEGV subroutine by commenting the line #define USE_ZHEEVX in davidson.F, subrot.F, and wavpre_noio.F and recompiling V ASP.

关于Mixing方法的调试：

针对这类错误：

DA V: 13 -0.242323773333E+03 0.98155E+02 -0.87140E+01 48832 0.949E+01BRMIX: very serious problems the old and the new charge density differ old charge density: 252.00012 new 252.29979 0.809E+01

W ARNING: Sub-Space-Matrix is not hermitian in DA V 9 0.133520549894753

.....

解决办法只需调整 AMIX, BMIX的值，把他们设置小一些。

Mixing方法：

IMIX=type of mixing混合、混频，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 for each step in Broyden mixing scheme, MIXPRE=type of preconditioning in Broyden mixing scheme,

MAXMIX=maximum number steps stored in Broyden mixer.

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：grep AMIX OUTCAR

AMIX = 0.40; BMIX = 1.00

AMIX_MAG = 1.60; BMIX_MAG = 1.00

initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000

设置：

初始值收敛值结果

AMIX =0.0100；BMIX =0.0001 AMIX = 0.01; BMIX = 0.00 计算无误

AMIX = 0.1000；BMIX = 0.0010 AMIX = 0.10; BMIX = 0.00 计算无误

AMIX =0.20; BMIX = 0.01 AMIX =0.20; BMIX = 0.01 计算无误

AMIX=0.2、BMIX=0.001 AMIX=0.2、BMIX=0.001 计算无误

AMIX=0.3、BMIX=0.1 AMIX=0.3、BMIX=0.1 计算无误

AMIX=0.4 AMIX = 0.40; BMIX = 1.00 静态log: WARNING in EDDRMM: call to

ZHEGV failed, returncode = 6 3 **,能带

一样

AMIX=0.02 AMIX = 0.02; BMIX = 1.00 计算无误

AMIX=0.1 AMIX = 0.10; BMIX = 1.00 静态log: WARNING in EDDRMM: call to

ZHEGV failed, returncode = 6 3 **,能带

一样

AMIX=0.3 AMIX = 0.30; BMIX = 1.00 静态log: WARNING in EDDRMM: call to

ZHEGV failed, returncode = 6 3 **,能带

一样

BMIX=0.0001 AMIX = 0.40; BMIX = 0.00 计算无误

以上参数设置，得到的能带图都一样，如下图:

综上：设置AMIX=0.2（或0.3）,BMIX默认（省事，等于1.0），可以保证计算过程无误。还需进一步调整其他参数，算出正确的能带。

警告：算1QL弛豫、静态、能带时，都有这个提示：

ADVICE TO THIS USER RUNNING 'V ASP/V AMP' (HEAR YOUR MASTER'S VOICE ...): You have a (more or less)

'small supercell' and for smaller cells it is recommended to use the reciprocal-space projection scheme! The real space optimization is not efficient for small cells and it is also less accurate ... Therefore set LREAL=.FALSE. in the INCAR file

对策：对于较小的晶胞（原子数小于20），设置LREAL=.FALSE.，计算结果比较精确。而对于较大的晶胞，设置LREAL=Auto，这样计算速度比较快。本体系含原子5个，INCAR中LREAL=Auto。设置所有INCAR中的

LREAL=.FALSE.，重新算一遍。

对于1QL 2QL 3QL原子数分别为5、10、15，LREAL=.False.

对于4QL 5QL 6QL原子数分别为20、25、30，LREAL=Auto

自旋轨道耦合计算时，静态和能带计算中出现的错误：

ERROR: non collinear calculations require that V ASP is compiled without the flag -DNGXhalf and -DNGZhalf

分析：V ASP手册中关于自旋轨道耦合计算的描述（翻译版）：

非线性计算和自旋轨道耦合：旋量是由Georg Kresse 在V ASP 代码中引入的。这个代码是由David Hobbs 编写，用于处理非线性磁结构。自旋轨道耦合计算是由Olivier Lebacq and Georg Kresse 共同实现的。只有V ASP4.5以上的版本才支持旋量的计算。

在INCAR 中设置LNONCOLLINEAR=.TRUE.允许执行完全非线性磁结构的计算。V ASP 有能力读入之前非磁或非线性计算得到的W A VECAR 和 CHGCAR 文件，然而它不可能扭转局域在指定原子处的磁场。因此在实际操作中，我们推荐分两步执行非线性计算：

第一步，计算计算非磁性基态，产生W A VECAR 和CHGCAR 文件。

第二步，读入W A VECAR 和CHGCAR 文件，通过设置MAGMOM 参数，提供初始的磁矩。对于非线性设置，在MAGMOM 这一行，每个离子必须设置三个值。这三项分别对应每个离子在x,y,z 方向的初始局域磁矩值。 MAGMOM = 1 0 0 0 1 0

这一行，给第一个原子赋予的初始磁矩值沿x 方向，第二个原子的初始磁矩值沿y 方向。

注意：只有在 ICHARG=2（即不读入之前CHGCAR 的情况）或者CHGCAR 文件中只包含电荷但是不包括磁密度数据的情况（即之前那一步进行了非磁的计算）下，才需要通过MAGMOM 设定初始磁矩值。 LSORBIT-tag Supported as of V ASP.4.5.

【设置LSORBIT=.TRUE.表示计算自旋轨道耦合，并附带自动设置了LNONCOLLINEAR= .TRUE.】

LSORBIT=.TRUE.只能用于PAW 赝势，不能用于超软赝势。如果不考虑自选轨道耦合，则能量不依赖磁矩的方向，也就是说，旋转所有的磁矩以同一个角度，让它们拥有相等的能量。不考虑自选轨道耦合的时候，不需要定义自旋量子化坐标。开启自旋轨道耦合设置以下参数： LSORBIT = .TRUE.

SAXIS = s_x s_y s_z ( 自旋量子化轴，默认值 SAXIS= (0+,0,1)) GGA_COMPA T = .FALSE. ! 应用球面截断能到梯度场

其中SAXIS 默认= (0+,0,1)（0+表示沿x 轴方向一个无穷小的正数）。当需要计算亚meV 能量尺度的微小能量差异（一般指磁各向异性计算的情况）时，需要设置GGA_COMPA T 这个参数。现在所有关于坐标轴 (Sx,Sy,Sz)的磁矩都给出来了，我们采用V ASP 中给出关于这个坐标轴所有磁矩和自旋状量子读写惯例。

这包括INCAR 文件中的MAGMOM 行，OUTCAR 和PROCAR 文件中的总和局域磁矩，W A VECAR 文件中的类自旋轨道，CHGCAR 文件中的磁密度。笛卡尔坐标系中的磁分量由以下等式得到：

axis

axis x z axis z

axis y x y axis z axis y axis x x m m m m m m m m m m m )cos()sin()sin()sin()cos()sin()cos()cos(*)sin()sin()cos()cos(ββαβααβαβααβ+-=++=+-=

其中，maxis 是外部可见的磁矩值，此处的α是SAXIS 矢量(sx, sy, sz)和笛卡尔坐标x 轴的夹角，β是SAXIS 矢量和笛

卡尔坐标z 轴的夹角,

y x x

y s s s a s s a |

|tan

,tan

2+==βα, 以下等式得到逆变化：

z y x axis y x axis z

y x axis m m m m m m m m m m m z

x )cos()sin()sin()cos()sin()cos()sin()sin()sin()cos()cos()cos(βαβαβααβαβαβ++=+-=++=

不难看出，默认值(sx, sy, sz) = (0+,0,1)，两个角度都是0，即β=0和α=0。在这种情况下，内部转换简单地等于外部地转换：

axis

z axis y y axis x x m m m m m m ===,,，第二种重要的情况，是

0=axis x m 和0=axis

m ，在这种情况下：

222

22/)(cos /)cos(*)sin(z y x z axis z axis x z y z

y z axis z axis z x s s s s m m m m s s s s m m m x ++===

++==βαβ

因此现在磁矩是平行于SAXIS 矢量。这样有两种方式去旋转自旋到任意方向，即通过改变初始的磁矩MAGMOM 或改

变SAXIS。为了给计算赋予平行于一个选定的矢量(x,y,z)的初始磁矩，可以通过设定（假定是单原子原胞）：MAGMOM = x y z !局域磁矩x y z

SAXIS = 0 0 1 ! 量子轴平行于z轴

或者

MAGMOM = 0 0 total_magnetic_moment ! 局域磁矩平行于SAXIS

SAXIS = x y z ! 量子轴平行于矢量(x,y,z)

两种设置都必须在相同能量的标准/辐射（原则、根源）场，但是要实现第二种方法，通常更加精确。第二种方法，也允许读入之前存在的W A VECAR文件（由线性计算还是非线性计算产生的都可以），然后继续用一个不同的自旋方向计算。当读入一个非线性W A VECAR文件，自旋假定平行于SAXIS（因此V ASP将仅仅输出一个z轴方向的磁矩）。推荐计算磁各项异性的步骤如下：

先做线性计算，得到一个W A VECAR和CHGCAR文件。

加入以下参数：

LSORBIT = .TRUE.

ICHARG = 11 ! 非自洽计算, 读入CHGCAR

LMAXMIX = 4 ! 对于d电子元素设置LMAXMIX=4, f电子元素设置LMAXMIX = 6

! 在线性计算中，需要设置LMAXMIX

SAXIS = x y z ! 磁场的方向

NBANDS = 2 * 线性计算能带数

GGA_COMPA T = .FALSE. ! 在梯度场中应用球面截断能

V ASP读入WA VECAR和CHGCAR文件，将自旋量子轴对齐SAXIS矢量，这意味着现在磁场平行于SAXIS矢量，执行非线性计算。通过比较不同方向的能量，可以确定磁各向异性。请记住，原则上，在V ASP中一个完全地自洽计算(ICHARG=1)也是有可能的，但是这种情况将会允许自旋波函数从它们的初始值旋转到平行于SAXIS矢量，直到获得正确的基态，也就是，直到磁矩平行于易磁化轴。实际操作中，这种旋转非常缓慢，直到自旋获得少量能量重新定位。因此，如果收敛标准太精确，完全地自洽计算可以得到一个比较合理的结果（我们实验过的几种自洽计算都没有问题。）要非常小心对称性。我们建议选择计算自旋轨道耦合时，完全关掉对称性(ISYM=0)。通常会从一个自旋方向到另一个自旋方向k点的设置会发生改变，进而恶化转换的结果（如果k点改变WA VECAR将不会被正确地重新读取）。GGA_COMPA T 通常需要，应该被设置，因为磁各向异性能量通常需要精确到亚meV数量级。

当计算自旋轨道耦合，特别是磁各向异性时通常需要非常小心：能量差异非常小，k点的收敛冗长而且缓慢，需要耗费大量的计算时间。此外，这一特征--尽管长期存在于V ASP中--在最新的版本中依然存在，你可以尝试频繁地升级发现这一点。不敢保证，你的结果是有用的！此处根据README文件做了一个小小的总结：

20.11.2003: 提出的GGA程序轻微的破坏了非正交体系晶胞的对称型。球面截断能应用于梯度及互逆空间中的所有中间结果。GGA引起的轻微的改变（通常每个原子0.1 meV），却对磁各项异性很重要。

05.12.2003: 继续...现在V ASP.4.6默认旧的行为GGA_COMPA T=.TRUE.，新的行为将可以通过在INACR中设置GGA_COMPA T=.FALSE.得到。

12.08.2003: 主要的错误出现在symmetry.F 和paw.F：非线性计算的对称性例程没有正确的执行。

如果你阅读了以上内容，就会意识到在V ASP.4.6和V ASP.5.2版本中进行非线性计算推荐设置GGA_COMPA T=.FALSE.，这样可以提升GGA计算的数值精度。

VASP: Non-collinear calculations and spin orbit coupling : Spinors旋量were included by Georg Kresse in the VASP code. The code required for the treatment处理of non-collinear magnetic structures was written by David Hobbs, and spin-orbit coupling was implemented实施、执行by Olivier Lebacq and Georg Kresse. Spinors are only supported as of VASP.4.5. Subsections：分段、子章节、下一级栏目

LNONCOLLINEAR-tag

Supported支持as of VASP.4.5.

Setting LNONCOLLINEAR=.TRUE. in the INCAR file allows to perform fully non-collinear magnetic structure calculations.

VASP is capable 有能力的 of reading WAVECAR and CHGCAR files from previous 之前的 non-magnetic 非磁 or collinear 线性 calculations, it is however not possible to rotate 旋转、转动 the magnetic field locally on selected atoms. Hence 因此, in practice 在实践中, we recommend 推荐 to perform non-collinear calculations in two steps: First, calculate the non magnetic groundstate 基态 and generate a W A VECAR and CHGCAR file.

Second, read the W A VECAR and CHGCAR file, and supply 提供 initial magnetic moments by means of the MAGMOM tag (compare Sec. 6.13). For a non-collinear setup, three values must be supplied for each ion in the MAGMOM line. The three entries correspond to the initial local magnetic moment for each ion in x, y and z direction respectively. The line MAGMOM = 1 0 0 0 1 0

Initialises 赋初值 the magnetic moment on the first atom in the x-direction, and on the second atom in the y direction. Mind, that the MAGMOM line supplies initial magnetic moments only if ICHARG=2, or if the CHGCAR file contains only charge but no magnetisation density.

LSORBIT=.TRUE. Switches 接通、开启 on spin-orbit coupling and automatically sets LNONCOLLINEAR= .TRUE.. This option 选项、选择 works only for PAW potentials and is not supported for ultrasoft pseudopotentials. If spin-orbit coupling is not included, the energy does not depend on 依赖 the direction of the magnetic moment, i.e.也就是说 rotating 旋转 all magnetic moments 磁矩 by the same angle results exactly in the same energy. Hence 因此 there is no need to define the spin quantization axis 自旋量子化坐标轴, as long as 只要 spin-orbit coupling is not included. Spin-orbit coupling, however, couples 一对、一双 the spin to the crystal structure. Spin orbit coupling is switched on 开启 by selecting LSORBIT = .TRUE.

SAXIS = s_x s_y s_z (quantisation axis for spin 自旋量子化轴)

GGA_COMPAT = .FALSE. ! apply spherical 球面 cutoff 截断能 on gradient field 梯度场

where the default for SAXIS= (0+,0,1)(the notation 符号 0+ implies 意味着 an infinitesimal 无穷小 small positive number in

? direction). The flag GGA_COMPAT (see Sec. 6.42) is optional 选项 and should be set when small energy differences in the sub 副、下标 meV regime 体制、状态 need to be calculated (often the case for magnetic anisotropy calculations 磁各向异性计算). All magnetic moments are now given with respect to 关于 the axis 坐标轴 (S x ,S y ,S z ), where we have adopted 应用 the convention 惯例 that all magnetic moments and spinor-like quantities written or read by VASP are given with respect to this axis .

This includes the MAGMOM line in the INCAR file, the total and local magnetizations in the OUTCAR and PROCAR file, the spinor 自旋量-like orbitals in the WAVECAR file, and the magnetization density in the CHGCAR file. With respect to the cartesian 笛卡尔 lattice vectors the components 组件、部分 of the magnetization are (internally 内部地、内在的) given by

axis z

axis x z axis z axis y x y axis z axis y axis x x m m m m m m m m m m m )cos()sin()sin()sin()cos()sin()cos()cos(*)sin()sin()cos()cos(ββαβααβαβααβ+-=++=+-=

Where m axis is the externally 外部地 visible 可得到的，现有的，可见的 magnetic moment. Here, α is the angle between the SAXIS vector (s x , s y , s z ) and the cartesian vector

?, and β is the angle between the vector SAXIS and the cartesian vector z ?: z

y x x

y s s s a s s a ||tan

,tan

2+==βα

The inverse 倒转、翻转 transformation 转化、转换 is given by

z y x axis y x axis z

y x axis m m m m m m m m m m m z

x )cos()sin()sin()cos()sin()cos()sin()sin()sin()cos()cos()cos(βαβαβααβαβαβ++=+-=++=

It is easy to see that for the default (s x , s y , s z ) = (0+,0,1), both angles are zero, i.e. β=0 and α=0. In this case, the internal representation is simply equivalent to the external representation: axis z z axis y y axis x x m m m m m m ===,,

The second important case, is 0=axis x m and 0=axis y

m . In this case

222

22/)(cos /)cos(*)sin(z y x z axis z axis x z y z

y z axis z axis z x s s s s m m m m s s s s m m m x ++===

++==βαβ

Hence 因此、今后 now the magnetic moment is parallel to the vector SAXIS. Thus there are two ways to rotate the spins in an arbitrary 任意的 direction, either by changing the initial magnetic moments MAGMOM or by changing SAXIS. To initialise calculations with the magnetic moment parallel to a chosen vector (x,y,z), it is therefore 因此 possible to either specify 指定 (assuming 假定、假设 a single atom in the cell) MAGMOM = x y z ! local magnetic moment in x,y,z SAXIS = 0 0 1 ! quantisation axis parallel to z or

MAGMOM = 0 0 total_magnetic_moment ! local magnetic moment parallel to SAXIS SAXIS = x y z ! quantisation axis parallel to vector (x,y,z)

Both setups should in principle yield exactly the same energy, but for implementation 实现 reasons the second method is usually more precise 精确. The second method also allows to read a preexisting WAVECAR file (from a collinear or non collinear run), and to continue the calculation with a different spin orientation. When a non collinear WAVECAR file is read, the spin is assumed 假定 to be parallel to SAXIS (hence 因此 VASP will initially report a magnetic moment in the z-direction only). The recommended 被推荐的 procedure 过程、步骤 for the calculation of magnetic anisotropies is therefore 因而、表示结果 (please check the section on LMAXMIX 6.63):

? Start with a collinear calculation and calculate a W A VECAR and CHGCAR file. ?

Add the tags

LSORBIT = .TRUE.

ICHARG = 11 ! non selfconsistent run, read CHGCAR

LMAXMIX = 4 ! for d elements increase LMAXMIX to 4, f: LMAXMIX = 6 ! you need to set LMAXMIX already in the collinear calculation SAXIS = x y z ! direction of the magnetic field NBANDS = 2 * number of bands of collinear run

GGA_COMPAT = .FALSE. ! apply spherical cutoff on gradient field

V ASP reads in the W A VECAR and CHGCAR files, aligns 排列 the spin quantization axis parallel to SAXIS, which implies 意味着 that the magnetic field is now parallel to SAXIS, and performs a non selfconsistent calculation. By comparing the energies for different orientations the magnetic anisotropy can be determined 确定. Please mind, that a completely selfconsistent calculation (ICHARG=1) is in principle 大体上、原则上 also possible with V ASP, but this would allow the the spinor wavefunctions to rotate from their initial orientation parallel to SAXIS until the correct groundstate is obtained, i.e. until the magnetic moment is parallel to the easy axis （?=the easy magnetic axis ）. In practice this rotation will be slow, since reorientation 再定位 of the spin gains 获得 little energy. Therefore if the convergence 收敛 criterion 标准 is not too tight, sensible 明智的 results might be obtained even for fully selfconsistent calculations (in the few cases we have tried 可靠地，试验过的 selfconsistentcy worked without problems).

Be very careful with symmetry. We recommend 建议 to switch off 关掉 symmetry (ISYM=0) altogether 完全地, when spin orbit coupling is selected. Often the k-point set changes from one to the other spin orientation, worsening 恶化 the transferability of the results (also the W A VECAR file can not be reread properly 正确地 if the number of k-points changes). The flag GGA_COMPA T is usually required and should be set, since magnetic anisotropy energies are often in the sub meV regime (see Sec. 6.42).

Generally be extremely 非常 careful, when using spin orbit coupling and, specifically 特别地, magnetic anisotropies: energy differences are tiny 微小的, k-point convergence 收敛 is tedious 冗长乏味 and slow, and the computer time might be huge.

Additionally此外, this feature这一特征-- although long implemented应用in V ASP-- is still in a late beta stage, as you might deduce from推断，从...得出结论the frequent频繁的updates升级、更新. No promise允诺, that your results will be useful! Here is a small summary总结from the README file:

20.11.2003: The present提出GGA routine程序breaks the symmetry slightly轻微地for non orthorhombic正交晶系cells. A spherical球面的cutoff is now imposed on应用于the gradients and all intermediate中间的results in reciprocal互逆space. This changes the GGA results slightly (usually by 0.1 meV per atom), but is important for magnetic anisotropies.

05.12.2003: continue... Now V ASP.4.6 defaults to the old behavior GGA_COMPA T=.TRUE., the new behavior can be obtained by setting GGA_COMPA T=.FALSE. in the INCAR file.

12.08.2003: MAJOR主要的BUG故障FIX固定in symmetry.F and paw.F: for non-collinear calculations the symmetry routines惯例did not work properly正确地

If you have read the previous lines, you will realize that it is recommended推荐to set GGA_COMPA T=.FALSE. for non collinear calculations in V ASP.4.6 and V ASP.5.2, since this improves the numerical precision of GGA calculations.

degree:

BSc：Bachelor of Science理科学士MD MS：master硕士PhD：Doctor of Philosophy 博士学位

AA Associate degree of Arts大专文科学位AAS Associate degree of Arts and Science大专文理科学位

AS Associate degree of Science大专理科学位BA Bachelor of Arts 文科本科学位

BS Bachelor of Science理科本科学位MA Master of Arts 文科硕士

MBA Master of Business Administration 商学硕士MS Master of Science理科硕士

Ph.D. Doctor of Phiolosphy 哲学(通才)博士JD Doctor of Journalism 新闻博士

MD Doctor of Medicine 医学博士DVM Doctor of Veterinry 兽医博士

Call to ZHEGV failed

Error EDDDA V: Call to ZHEGV failed. Returncode = 13 1 8

The earlier solution suggested by admin（DOS操作系统中，超级管理员。行政、管理）(suppressing制止的the line #define USE_ZHEEVX in davidson.F, subrot.F, and wavpre_noio.F and recompiling V ASP) does not work, i.e. the same error messages, and the same indication迹象、表示of ZHEGV failure, still appear出现. I may add now that the problem appears both with the lapack which comes with V ASP and with a system-native lapack library. The warnings given suggest that the problem actually appears at an earlier stage阶段, in which a matrix is generated with inadequate不适当的values which make it nonhermitian, and consequently ZHEGV fails even if working correctly; the solution thus would not be to avoid using ZHEGV, but to avoid an incorrect generation of the said matrix. Can someone give an idea to really solve the problem?

答：Please try if it works by adding "LSCALAPACK = .FALSE." in your INCAR.

对策：grep LSCALAPACK OUTCAR 空

设置：LSCALAPACK = .FALSE

问：No; adding "LSCALAPACK = .FALSE." in INCAR makes no dfference, the problem continues the same.

问：I was successful to fix this problem解决此问题by using IALGO=48 instead of IALGO=Default。

unfortunately, when i set IALGO=48, the new warning is：

WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14

how to solve this problem? what does "ZBRENT" mean?

对策：grep IALGO OUTCAR

IALGO = 68 algorithm （INCAR ALGO=Fast）

设置：IALGO=48

please try one of the following:

1) choose a different algorithm for ionic optimization (IBRION=1) 采用准牛顿算法来优化原子位置

2) set ADDGRID=.True. in INCAR (only for vasp releases发布管理、释放、豁免4.4.5 and newer)

对策：grep ADDGRID OUTCAR 空

grep IBRION OUTCAR

IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG

设置ADDGRID=.True. In INCAR

设置IBRION=1 in INCAR

错误：

internal ERROR RSPHER:running out of buffer 0 0

13 1 0

nonlr.F:Out of buffer RSPHER

得到的CONTCAR是空的！

结构优化出现错误：

Internal内部的、内在的ERROR RSPHER:running out of buffer缓冲0 0

13 1 0

nonlr.F:Out of buffer RSPHER

解决：将NPAR=1修改成4（或者2），问题得以解决。

分两步（scf非磁线性计算，bands读取CHGCAR、WAVECAR做非线性自旋轨道耦合计算），能带计算出错：ERROR: while reading WAVECAR, plane wave coefficients系数changed 57286 28837

Solution: You have to continue with the converged收敛CHGCAR, because most probably, you will increase增加/change改变the k-mesh to get a denser密集的、浓厚的k-grid to calculate the DOS accurately. Then, WAVECAR will not be read correctly because the wavefunction-coefficients波函数-系数are stored存储k-point wise明智的concerning涉及the READ error of CHGCAR: please check whether the FFT meshes have changed. please make sure that

1) the CHGCAR really is in the working directory目录at runtime运行时间

2) the fft meshes of CHGCAR are compatible兼容的

The main points is in this sentence "plane wave coefficients changed ", I think the ISMEAR you used in scf and noscf process is different, therefore, the plane wave coefficients changed in these two process is not identical完全相同的. You can find the values of NGXF, NGYF and NGZF in the CHGCAR or OUTCAR of the scf, and then add these three parameters in the INCAR of the nonscf. OK, the problem is resolved.

在静态计算的CHGCAR或者OUTCAR中找到NGXF, NGYF和NGZF，将这些参数加到非静态计算的INCAR中：grep NGXF OUTCAR

dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 840

support grid NGXF= 64 NGYF= 64 NGZF= 840

NGXF,Y,Z is equivalent to a cutoff of 25.43, 25.43, 25.05 a.u.

对策：在能带计算INCAR中加入NGXF= 64 NGYF= 64 NGZF= 840

修改之后，bands中出现错误：

ERROR: non collinear calculations require that VASP is compiled without the flag -DNGXhalf and -DNGZhalf

解决：待解决!

网上经验：

non collinear calculations require that V ASP is compiled without the flag -DNGXhalf and -DNGZhalf.

一、请加入SOC

1）INCAR中加入

LNONCOLLINEAR=.True.

LSORBIT=.True.

LORBMOM=.True.

ISYM= -1 （？不对，ISYM取值0,1,2,3）

【SAXIS =自旋轴方向；MAGMOM= 每个原子的初始磁矩值】

to include SOC, please

1) add the following lines to INCAR

LNONCOLLINEAR=.True.

LSORBIT=.True.

SAXIS = # please give the spin quantization axis here, like 0 0 1 for the z-axis)

MAGMOM= # please give a triplet of numbers for each atom here, and please have a look at the manual (chapter non-collinear calculations and spin-orbit tag) on how the direction of the magnetic moments has to be defined with respect to the spin-quantization axis)

LORBMOM=.True.

ISYM= -1

2）不要忘记如果你用的vasp不包含任何预编译程序命令-DNGXhalf, -DNGZhalf, -DwNGXhalf, -DwNGZhalf ，你必须重新编译vasp，因为这些参数通常对于非线性磁性计算是必要的，在DOSCAR中的第二块数据包含了E和4列s,p,d，如下：rho, m_x, m_y, m_z ，

2) don't forget that you may have to re-compile vasp without any of the precompiler (CPP) flags set: -DNGXhalf, -DNGZhalf, -DwNGXhalf, -DwNGZhalf , as necessary for non-collinear runs in general for non-collinear magnetism, the second block of data in DOSCAR contains E, and 4 columns for each, s,p,d, giving:

rho, m_x, m_y, m_z

with m....magnetisation，it makes absolutely NO SENSE to set ISPIN=2 (up and down) for non-clollinear runs, therfore this tag is ignored when it s read from INCAR.

1) it does not look to me as if the magnetic convergence is particularly bad. (please dont compare the moments stemming from the augmentation to the total moments).

have you decreased AMIX,BMIX, AMIX_MAG and BMIX_MAG for this run?

2)the mixing parameters must not have any influence on the converged total energies.

3) if your system has a magnetic moment, you have to set ISPIN.

unless you set LNONCOLLINEAR explicitely , collinear magnetism is assumed by default, there is nothing to be specified in extra (except from starting with FM or AFM configuration by choosing the MAGMOMs accordingly)

4) please in any case check if the convergence of ALL ionic steps is bad. (consider that it may be possible that you relaxed into an unreasonable geometry which does not converge electronically).

without knowing further details, I would recommend to try the following:

please keep the low mixing parameters check if the k-mesh is converged try if a different BZ-integration (ISMEAR=1) and slightly larger smearing (SIGMA) helps set LMAXMIX=6 if your system contains d-elements

ISYM-tag and SYMPREC-tag

ISYM = 0|1|2|3

Default 1

switch symmetry on (1, 2 or 3) or off (0).

For ISYM=2 a more efficient, memory conserving symmetrisation of the charge density is used. This reduces memory requirements in particular for the parallel version. ISYM=2 is the default if PAW data sets are used.

ISYM=1 is the default if VASP runs with US-PP’s.

For ISYM=3, the forces and the stress tensor only are symmetrized, whereas the charge density is left unsymmetrized (VASP.5.1 only).

This option might be useful in special cases, where charge/orbital ordering lowers the crystal symmetry, and the user wants to conserve 【保存, 保藏】the symmetry of the positions during relaxation.

However, the flag must be used with great caution, since a lower symmetry due to charge/orbital ordering, in principle also requires to sample the Brillouin zone using

a k-point mesh compatible with the lower symmetry caused by charge/orbital ordering.

The program determines automatically the point group symmetry and the space group according to the POSCAR file and the line MAGMOM in the INCAR file.

The SYMPREC-tag (VASP.4.4.4 and newer versions only) determines how accurate the positions in the POSCAR file must be.The default is 10?5, which is usually suffiently large even if the POSCAR file has been generated with a single precision program.

Increasing the SYMPREC tag means, that the positions in the POSCAR file can be less accurate.

During the symmetry analysis, VASP determines

? the Bravais lattice type of the supercell,

? the point group symmetry and the space group of the supercell with basis (static and dynamic) - and prints the names

of the group (space group: only ’family’),

? the type of the generating elementary (primitive) cell if the supercell is a non-primitive cell,

? all ’trivial non-trivial’ translations (= trivial translations of the generating elementary cell within the supercell) —needed for symmetrisation of the charge,

? the symmetry-irreducible set of k-points if automatic k-mesh generation was used

and additionally the symmetry irreducible set of tetrahedra if the tetrahedron method was chosen together with the automatic k-mesh generation and of course also the corresponding weights (’symmetry degeneracy’),

? and tables marking and connecting symmetry equivalent ions.The symmetry analyses is done in f our steps:

? First the point group symmetry of the lattice (as supplied by the user) is determined.

?Then tests are performed, whether the basis breaks symmetry. Accordingly these symmetry operations are removed.

? The initial velocities are checked for s ymmetry breaking.

? Finally, it is checked wheter MAGMOM breaks the symmetry. Correspondingly themagnetic symmetry group is determined (VASP.4.4.4 and newer releases only; if you use older version please also see section 6.12). The program symmetrises automatically:

? The total charge density according to the determined space group

? The forces on the ions according to the determined space group.

? The stress tensor according to the determined space group

Why is symmetrisation necessary: Within LDA the symmetry of the supercell and the charge density are always the same.

This symmetry is broken, because a symmetry-irreducible set of k-points is used for the calculation.

To restore the correct charge density and the correct forces it is necessary to symmetrise these quantities.

It must be stressed that VASP does not determine the symmetry elements of the primitive cell. If the supercell has a lower symmetry than the primitive cell only the lower symmetry of the supercell is used in the calculation. In this case one should

not expect that forces that should be zero according to symmetry will be precisely zero in actual calculations.

The symmetry of the primitive cell is in fact broken in several places in VASP:

? local potential:

In reciprocal space, the potential V(G) should be zero, if G is not a reciprocal lattice vector of the primitive cell.

For PREC=Med, this is not guaranteed due to ”aliasing” or wrap around and the charge density (and therefore the Hatree potential) might violate this point. But even for PREC=High, small errors are introduced, because the exchange correlation potential Vxc is calculated in real space.

? k-points: In most cases, the automatic k-point grid does not have the symmetry of the primitive cell.

错误：

internal ERROR: DEPLE: IRDMAX must be increased to 0

错误：

ERROR FEXCF: supplied exchange-correlation table is too small, maximal index : 9344428

计算soc能带时，选择ISTART=1，即读入静态计算得到的W A VECAR

能带计算出错：

ERROR: while reading W A VECAR, plane wave coefficients changed 16135

1.I nternal内部的、内在的ERROR RSPHER:running out of buffer缓冲0 0

13 1 0

nonlr.F:Out of buffer RSPHER

.....

ran an NPAR optimisation最优test and found that if NCPU is too high and NPAR too low the job will quit with ERROR RSPHER. On the other hand if NCPU is too low and NPAR too high the job will hang during iterations迭代次数and cease to停止write any output. There is an optimum value of NCPU/NPAR which can be determined by running a series of 1 or 2 hour jobs with NPAR=1,2,4,8,16,32 for a given number of CPUs. NPAR must always be a factor因子of NCPU and I believe optimum is usually close to NCPU/16, although this is probably cluster集群dependant相关、依赖and possibly also dependant on the type of calculation being performed.

得到的CONTCAR是空文件：说明结构优化部分出现了问题。

Logscf

running on 32 total cores

distrk: each k-point on 32 cores, 1 groups

distr: one band on 32 cores, 1 groups

using from now: INCAR

vasp.5.3.3 18Dez12 (build May 19 2015 15:36:57) complex

Logbands

...

vasp.5.3.3 18Dez12 (build May 19 2015 15:36:57) complex

POSCAR found : 0 types and 0 ions

对策1：修改KPOINTS 测试771 881 991 10101 11111

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KPOINTS 6 7 8 91011 12 13 14 15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。

Logrelax:

WARNING: Sub-Space-Matrix is not hermitian in DA V 4

-4.681828688433112E-002

有时，V ASP在电子自洽计算的中间步骤中会出现如下的错误

WARNING: DENTET: can't reach specified precision

Number of Electrons is NELECT = 196.0137087990377

RMM: 7 -0.461353114525E+03 0.15540E+03 -0.29356E+02 6562 0.456E+01BRMI

X: very serious problems the old and the new charge density differ old charge density: 195.99999 new 196.01370

0.758E+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)

V ASP计算中Sub-Space-Matrix is not hermitian in DA V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：

DA V: 13 -0.242323773333E+03 0.98155E+02 -0.87140E+01 48832 0.949E+01BRMIX: very serious problems the old and the new charge density differ old charge density: 252.00012 new 252.29979

0.809E+01

WARNING: Sub-Space-Matrix is not hermitian in DA V 9

0.133520549894753

.....

解决办法只需调整 AMIX, BMIX的值，把他们设置小一些。

设置AMIX=0.2（或0.3）,BMIX默认（省事，等于1.0），可以保证计算过程无误。需进一步调整参数，得到正确的能带图。Message of " Sub-Space-Matrix is not hermitian厄米共轭"

问：Hi, I do calculations for transition metals过渡金属with respect to考虑primitive原始的monoclinic单斜晶体structure containing 16 atoms. V ASP runs in the cluster计算机集群and uses 4 processors处理器.

During the electronic structure relaxation, it always display lo ts of warning messages “WARNING: Sub-Space-Matrix is not hermitian in DA V 4” and eventually最后the calculation fails with such error message “Error EDDDA V: Call to ZHEGV failed. Returncode = 47 315” As seen显然, I set AMIX from the default value of 0.4 to 0.02, and the problem still exists.

What is the reason and how can I avoid such problem?

Many thanks.

答：there may be several reasons for this error, the most common are最常见的原因：

1a) the input geometry was not reasonable (error occurs at the very first ionic step) or 初始几何结构不合理（离子优化第一步出错）

1b) the last ionic relaxation step lead to an unreasonable geometry (compare the input and output geometries of the

last ionic relaxation steps).离子优化最后一步得到不合理的几何结构（比较最后一步离子优化的输入和输出的几何结构）In that case it can be helpful to

--> switch to a different relaxation algorithm算法(IBRION-tag)

--> reduce the step size of the first step by setting POTIM explicitely （通过设置POTIM，减少步长）

2) If this error shows up at all your calculations: The installation of the LAPACK on your machine was not done properly: use a different LAPACK, e.g. the LAPACK which is delivered with the code (vasp.4.lib/lapack_double.o)

如果这个错误出现在你的整个计算中：你机器上没有地安装LAPACK。。。

3) on some architectures架构、体系结构(especially SGI) some Lapack routines are not working properly. However, it is possible to avoid the usage使用of the ZHEGV subroutine by commenting说明the line #define USE_ZHEEVX in davidson.F, subrot.F, and wavpre_noio.F and recompiling重新编译V ASP.

答：I got the same problem. If you are using vasp 4.6. Try using "IALGO =48" in the INCAR file. It solved the problem for me. INCAR中设置IALGO=48

问：Hi, I got the same problem on a sgi machine when running the Cu benchmark基准、标准检查程序. Changing to IALGO=48 just changed the problem; then I get the messages: .............

lib-4201: UNRECOVERABLE不可恢复的library库error. Encountered遇到during a direct access进入unformatted无格式的READ from unit 21. Fortran unit 21 is connected to连接 a direct unformatted无格式的unblocked畅通无阻的file: "TMPCAR"

IOT trap陷阱core dumped.....................信息转储、段错误、总线错误

These messages appeared after 20 cycles of RMM: and one line beginnig with 1 T= 2080. E= -.90209009E+04 E0=...

Please help to solve. Concerning关于previous admin超级管理员comments解释I should say that in the davidson戴维森, subrot and wavpre_noio files the variable "USE_ZHEEVX" does not control whether ZHEGV is used or not; this seems to depend rather on the definition定义of the variable "gamma_real".

答：

1)if you set USE_ZHEEVX

DSYEVX instead of DSYEV is used if gamma_real ZHEEVX ZHEEV all other cases. so it does not only affect the gamma-real version.

2) please have a look to the FAQs of the manual手册、指南:

(http://cms.mpi.univie.ac.at/vasp/vasp/node265.html, "I am running V ASP on a SGI Origin, and the ...)

set IWA VPR=10

对策：grep IWA VPR OUTCAR

IWA VPR = 11 prediction: 0-non 1-charg 2-wave 3-comb

设置IWA VPR=10

问：

Hi,I continue to have the previously reported problem found when trying to run the Cu benchmark基准、衡量标准on a sgi machine, i.e. the program aborts终止and the output ends with a series of lines such as entering进入、键入main loop 主循环SGI（Silicon Graphics ）中文商标：硅图，美国硅图公司成立于1982年，是一个生产高性能计算机系统的跨国公司，总部设在美国加州旧金山硅谷MOUNTAIN VIEW的SGI公司是业界高性能计算系统、复杂数据管理及可视化产品的重要提供商.

N E dE d eps ncg rms

rms(c)

WARNING: Sub-Space-Matrix is not hermitian in DA V 1, -18.497193968206293

.....

followed by

Error EDDDA V: Call to ZHEGV failed. Returncode = 13 1 8

答：Please try if it works by adding "LSCALAPACK = .FALSE." in your INCAR.

对策：grep LSCALAPACK OUTCAR 空

设置：LSCALAPACK = .FALSE

问：No; adding "LSCALAPACK = .FALSE." in INCAR makes no dfference, the problem continues the same.

问：I was successful to fix this problem解决此问题by using IALGO=48 instead of IALGO=Default。

unfortunately, when i set IALGO=48, the new warning is：

WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14

how to solve this problem? what does "ZBRENT" mean?

对策：grep IALGO OUTCAR

IALGO = 68 algorithm （INCAR ALGO=Fast）

设置：IALGO=48

问：Hi, I relaxed a molecular system with 39 atoms, using ISMEAR = 0, SIGMA = 0.02, IBRION = 2, POTIM = 0.5. Then I found some messages like

" ZBRENT: increasing intervall区间、间隔"

" ZBRENT: bracketing括号found"

" ZBRENT: interpolating插值"

" ZBRENT: can't locate minimum最小值, use default step"

at the end of some ionic steps in the log file. Could anyone tell me what these messages mean? Thank you in advance.

ZBRENT is an algorithm算法search for a root of a function by Brent's method: Numerical recipies说明, Section 9.3 The problem in your case might be that the Conjugate共轭Gradient algorithm (IBRION=2) is not suitable for very small corrections 修正of the atomic positions if your system has almost reached equilibrium (please have a look at XDATCAR to check the size of the relaxation steps done before the ZBRENT warnings警告信息show up出现). Usually it is sufficient足够充分的to converge 收敛a system up to maximum remaining剩余的forces of about 0.01eV/A (EDIFFG=-0.01).

please try one of the following:

1) choose a different algorithm for ionic optimization (IBRION=1) 采用准牛顿算法来优化原子位置

2) set ADDGRID=.True. in INCAR (only for vasp releases发布管理、释放、豁免4.4.5 and newer)

对策：grep ADDGRID OUTCAR 空

grep IBRION OUTCAR

IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG

设置ADDGRID=.True. In INCAR

设置IBRION=1 in INCAR

WARNING: Sub-Space-Matrix is not hermitian in DA V 6

-7.683405340580530E-003 .......

DA V: 5 -0.632794286692E+02 -0.15596E+00 -0.15560E+00 2024 0.361E+00BRMIX: very serious problems the old and the new charge density differ old charge density:84.00000 new51285.75010

0.152E+04 ........

WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 40

WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 9

the error is due to a LAPCK call (ZHEGV):

ZHEGV computes all the eigenvalues, and optionally随意地, the eigenvectors of a complex generalized Hermitian-definite eigenproblem .there may be several reasons for that error:

1) the RMM-DIIS diagonalisation algorithm is not stable for your specific setup of the calculation.

–> use ALGO = Normal (blocked Davidson) or ALGO = Fast (5 steps blocked Davidson, RMM-DIIS)

对策：ALGO=Normal

ALGO=Fast

ALGO=Very_fast

a) maybe your input geometry was not reasonable (error occurs at the very first ionic step, please have a look for the geometry data of your run in OUTCAR ) or b) the last ionic relaxation step lead to an unreasonable geometry (compare the input and output geometries of the last ionic relaxation steps in XDATCAR). In that case (2b) it can be helpful to

–> switch to a different relaxation algorithm (IBRION-tag)

–> reduce the step size of the first step by setting POTIM smaller than the default value

3) The installation of the LAPACK on your machine was not done properly: use the LAPACK which is delivered with the code (vasp.4.lib/lapack_double.o)

#define USE_ZHEEVX

in davidson.F, subrot.F, and wavpre_noio.F and recompiling V ASP.

LAPACK: Routine ZPOTRF failed! 1 1 1

LAPACK: Routine程序ZPOTRF failed!

non-collinear: "LAPACK: Routine ZPOTRF failed

I also ran into this problem, but I found a solution. The problem comes from来源于doing previous calculations之前的计算with

a reduced减少的k-point mesh produced by symmetry operations对称性操作.

I imagine想象you generated生成的、产生的the k-mesh automatically自动的. The failed失败的SOC run should have produced产生an IBZKPT file. If you peek看一眼inside里面it, you should see all the kpoints reported记录with a weighting 加重、权重factor因素of 1. If this is the case, take this file, and rename重新命名it KPOINTS. Setting设置ISYM=0, re-do重新算your collinear线性的calculation using this new file to generate your kpoint mesh. The WA VECAR and CHGCAR files you produce should be compatible兼容的with SOC calculations. Just make sure you use the exact精确的same k-point mesh and set NBANDS = 2*collinear-run value.

对策：设置NBANDS = 2*collinear-run value

grep NBANDS OUTCAR

k-points NKPTS = 31 k-points in BZ NKDIM = 31 number of bands NBANDS= 50

Logscf:

......

Warning: For optimal performance we recommend that you set NPAR = 4 - approx SQRT( number of cores) ...

.....

WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **

...

Logbands:

......

Warning: For optimal performance we recommend that you set NPAR = 4 - approx SQRT( number of cores) ...

.......

N E dE d eps ncg rms rms(c)

DA V: 1 0.538256629320E+03 0.53826E+03 -0.21368E+04 3100 0.872E+02

.....

RMM: 11 -0.539925235716E+02 -0.39446E-06 -0.77344E-06 2538 0.276E-03

1 F= -.53992524E+0

2 E0= -.53992524E+02 d E =-.909611E-22

Logrelax:

WARNING in EDDIAG: sub space matrix is not hermitian 1 0.193E-01

......

RMM: 12 -0.632827579110E+02 -0.67375E-02 -0.74584E-02 1933 0.181E-01BRMIX: very serious problems

the old and the new charge density differ old charge density: 84.00000 new 84.00648 0.715E+00

......

ZBRENT: fatal致命的、重大的error错误in bracketing括号、托架

please rerun with smaller EDIFF, or copy CONTCAR to POSCAR and continue

Logscf

.......

180 -0.571743847226E+02 0.68293E-06 -0.27000E-06 10281 0.578E-03

1 F= -.57174385E+0

2 E0= -.57174385E+02 d E =0.000000E+00 mag= -0.004

3 -0.0019 -0.0569

Logbands

Warning：NPAR=4~核数^1/2

LDA part: xc-table for Pade appr. of Perdew

ERROR :The linear tetrahedron method can not be used with the KPOINTS file (generation of strings带状of k-points)

修改INCARbands ISMEAR=-5 为ISMEAR=0 SIGMA=0.1

Logrelax：

WARNING in EDDIAG: sub space matrix is not hermitian 1 -0.295E-01

RMM: 12 -0.632827606725E+02 -0.66880E-02 -0.74142E-02 1933 0.181E-01BRMIX: very serious problems the old and the new charge density differ old charge density: 84.00000 new 84.54422 0.716E+00

排错过程：以SB-3QL体系为例，计算薄膜材料的自旋轨道耦合能带图

方案二：

分两步计算：

第一步，scf非磁性计算，得到CHACAR、WA VECAR，

第二步，bands非线性旋轨道耦合计算

错误：结构优化和静态没有错，能带出现错误：

cat logbands

ERROR: while reading WAVECAR, plane wave coefficients系数changed 57286 28837

1) the CHGCAR really is in the working directory目录at runtime运行时间

2) the fft meshes of CHGCAR are compatible兼容的

在静态计算的CHGCAR或者OUTCAR中找到NGXF, NGYF和NGZF，将这些参数加到非静态计算的INCAR中：

grep NGXF OUTCAR

dimension x,y,z NGXF= 64 NGYF= 64 NGZF= 840

support grid NGXF= 64 NGYF= 64 NGZF= 840

NGXF,Y,Z is equivalent to a cutoff of 25.43, 25.43, 25.05 a.u.

对策：在能带计算INCAR中加入NGXF= 64 NGYF= 64 NGZF= 840

修改之后，bands中出现这样的错误：

ERROR: non collinear calculations require that VASP is compiled without the flag -DNGXhalf and -DNGZhalf

基于：One of the lattice vectors is very long (>50 A), but AMIN is rather large. This can spoil破坏convergence收敛since charge sloshing晃动might occur along the long lattice vector. If problems with convergence are observed, try to decrease减少AMIN to a smaller values (e.g.举例来说0.01). Note: this warning警告only applies if the selfconsistency自洽cycle is used.

某一个晶格太大了，已经大于50埃，要求将AMIN =小值（比如0.01），设置AMIN=0.01

注意：这样的警告仅仅应用在自洽循环中。

对策：将INCARbands中的AMIN=0.01去掉试试（S1）;同时去掉AMIN和NGXF等参数试试（S2）。

结果：未解决！对策：INCARbands中，不再设置读入WAVECAR，仅读入CHGCAR。

INCARbands中的AMIN=0.01去掉，并ISTART=0（S1）;去掉AMIN和NGXF等,ISTART=0(S2);

结果：未解决！

方案三：针对KPOINTS，取K点6-15，做一个测试，计算其是否对能带结构有影响。（3SB-1）

对能带结构影响微乎其微

方案四：

对于B2Se3和Bi2Te3块体分别分8种情况算(S1-S8，T1-T8等待计算)：

1 2 3 4 5-d 6-d 7-d 8-d LMAXMIX

Encut=580 K 151515 Encut=500

K 151515

Encut=580

K 101010

Encut=340

K 101010

Encut=580

K 151515

Encut=500

K 151515

Encut=580

K 101010

Encut=340

K 101010

relax

Encut=580 K 151515 Encut=500

K 151515

Encut=340

K 101010

Encut=340

K 101010

Encut=580

K 151515

Encut=500

K 151515

Encut=340

K 101010

Encut=340

K 101010

scf

Encut=580 K 151515 Encut=500

K 151515

Encut=340

K 101010

Encut=340

K 101010

Encut=580

K 151515

Encut=500

K 151515

Encut=340

K 101010

Encut=340

K 101010

bands

Soc(pengqiong)

SYSTEM=Bi2Se3relax

ENCUT=580

ISTART=0

ICHARG=2

ISMEAR=-5

#ELECTRONIC PARAMETERS NELM=100

NELMIN=2

NELMDL=-5

EDIFF=1E-6

LELF=.F.

PREC=A

LREAL=.False.

LCHARG=.F.

LWA VE=.F.

IBRION=2

NSW=200

EDIFFG=-0.01

ISIF=3

NPAR=1 SYSTEM=Bi2Se3scf

ENCUT=500

ISTART=0

ICHARG=2

ISMEAR=-5

#ELECTRONIC PARAMETERS

NELM=100

NELMIN=2

NELMDL=-5

EDIFF=1E-6

LELF=.F.

PREC=A

LREAL=.False.

LCHARG=.T.

LWA VE=.T.

NPAR=1

LORBIT=11

LSORBIT=.TRUE.

LORBMOM=.TRUE.

SYSTEM=Bi2Se3bands

ENCUT=500

ISTART=0

ICHARG=11

ISMEAR=0

SIGMA=0.05

#ELECTRONIC PARAMETERS

NELM=100

NELMIN=2

NELMDL=-5

EDIFF=1E-6

LELF=.F.

PREC=A

LREAL=.False.

NPAR=1

LCHARG=.F.

LWA VE=.F.

LORBIT=11

LSORBIT=.TRUE.

LORBMOM=.TRUE.

15 15 15 0.0 0.0 0.0 KPOINTS

Line-mode

Rec

0.0 0.0 0.0 !G

0.5 0.5 0.5 !Z

KPOINTS

Line-mode

Rec

0.5 0.5 0.5 !Z

0.5 0.5 0.0 !F

KPOINTS

Line-mode

Rec

0.5 0.5 0.0 !F

0.0 0.0 0.0 !G

KPOINTS

Line-mode

Rec

0.0 0.0 0.0 !G

0.0 0.0 -0.5 !L

结果：

说明不加vdw 修正对块体的影响比较小，以上能带与文献基本吻合。

2018高考英语短文改错常见错误讲解与选练题( 含答案)

高考英语短文改错常见错误讲解与选练题短文改错常见错误讲解 1. 谓语动词的错误是历年考试的重点和热点，常见动词错误类型有： ①一般现在时与一般过去时错用； ②and前后动词时态不一致； ③主谓不一致； ④缺少动词，特别是be动词； ⑤第三人称单数形式错用； ⑥主动语态和被动语态错用。 2. 名词的常见错误：单复数名词错用，可数名词与不可数名词错用。 3. 冠词错误：误用a和an（根据单词的第一个音素来判定）；误用a/an和the（固定搭配，或泛指、特指；多冠词或少冠词） 4. 形容词和副词错误：系动词（am/is/are/was/were/become/go）和感官性动词（smell/feel）后用形容词；词性的误用（形容词修饰名词；副词修饰动词和形容词）。 5. 代词错误：代词的主格和宾格（I/me; he/him; she/her; we/us; they/them）错误；反身代词（myself/yourself/himself/herself/themselves/ourselves）使用错误；代词的单数和复数使用错误；代词指代错误；多代词或少代词。 6. 非谓语动词的常见错误：不定式、动名词作主语、宾语时；and连接的不定式或动名词前后不一致；介词后用动名词形式作宾语；某些动词后要求接动名词或不定式。 7. 介词错误：词组中的介词误用；介词意思理解偏差；介词的多用或少用。

实战选编题 A [2017·全国卷Ⅲ] 假定英语课上老师要求同桌之间交换修改作文，请你修改你同桌写的以下作文。文中共有10处语言错误，每句中最多有两处。每处错误仅涉及一个单词的增加、删除或修改。增加：在缺词处加一个漏字符号(∧)，并在其下面写出该加的词。删除：把多余的词用斜线(\)划掉。修改：在错的词下画一横线，并在该词下面写出修改后的词。注意：1.每处错误及其修改均仅限一词； 2．只允许修改10处，多者(从第11处起)不计分。 When I look at this picture of myself, I realize of how fast time flies. I had grown not only physically, and also mentally in the past few years. About one month after this photo was took, I entered my second year of high school and become a new member of the school music club. Around me in picture are the things they were very important in my life at that time: car magazines and musical instruments. I enjoyed studying difference kinds of cars and planes，playing pop music，and collecting the late music albums. This picture often brings back to me many happy memories of your high school days. [参考答案]

专八改错题及答案

2012年3月专八真题：改错部分 The central problem of translating has always been whether to translate literally or freely．The argument has been going since at least the first (1) ______ century ．Up to the beginning of the 19th century, many writers favoured certain kind of “free” translation: the spirit, not the letter; the (2) _______ sense not the word; the message rather the form; the matter not (3) _______ the manner．This is the often revolutionary slogan of writers who (4) _______ wanted the truth to be read and understood．Then in the turn of the 19th (5) ____ century, when the study of cultural anthropology suggested that the linguistic barriers were insuperable and that the language (6) _______ was entirely the product of culture, the view translation was impossible (7) _____ gained some currency, and with it that, if was attempted at all, it must be as (8) __ literal as possible．This view culminated the statement of the (9) _______ extreme “literalists” Walter Benjamin and Vladimi r Nobokov. The argument was theoretical: the purpose of the translation, the nature of the readership, the type of the text, was not discussed．Too often, writer, translator and reader were implicitly identified with each other． Now, the context has changed, and the basic problem remains．(10) _____ 参考答案： 1．going后加on 2．certain改为a certain 3．rather改为not 4．is 改为was

(完整word版)高考英语短文改错常见错误类型分析

高考英语短文改错常见错误类型分析一、记叙文（文章主体时态是一般过去时, 而议论文通常以一般现在时为主） 1. 比较级使用错误 more 跟形容词或副词构成比较级，如more patient and less aggressive（更耐心而少些放肆）；than用在形容词或副词比较级之后，如…older than me（……比我更大）。 2. each of 和every one of 用在复数名词或代词之前，然而动词仍用单数。 Each of the houses is slightly different. 每所房子东圃稍有区别。（复数名词：houses） I bought a dozen of eggs and every one of them was bad.（代词复数：them）我买了一打鸡蛋，每个鸡蛋都是坏的。 3.固定搭配使用错误 did wrong→ went wrong出错；出故障，出毛病；出问题 on particular→in particular尤其；特别cut off（切断；杜绝）→cut down（减少） neither …or→neither…nor for a result→ as a result 结果 share for→share with 和…….分享 4. 代词使用错误（根据上下文的意思来判断，特别注意人称代词前后指代不一致的情况）人称代词宾格（me, us, you, him, her, them）通常放在动词或介词后面作宾语，形容词性物主代词（my, our, your, his, her, their）通常放在名词之前作定语，而名词性物主代词（mine, ours, yours, his ,hers, theirs）通常单独使用单数复数 it（它）→them（它们）, me→us（我们） myself（我自己）→me（我）me→mine（我的……） They→We we→they here（这儿）→there（那儿）your→you 5. 注意名词前面缺少限定词的情况。 ∧parents→ my parents ∧opinion（观点；看法）→ my opinion ∧car→a car such∧great hotel→such a great hotel 6. 引导词或连接词使用错误: which→what though→ because Whenever（无论什么时候）→ Wherever（无论在哪里）, anywhere→anyhow（不管怎样）, unless（除非，如果……不……）→until（直到……） 7. 时态使用错误 (1) 把一般现在时改为一般过去时tear →tore（撕开、扯下或撕碎） (2) 把一般过去时改为一般现在时seemed→seems（好像；似乎） (3) and表示“并列关系”时，前后动词的时态要保持一致。 walked out of a room a nd leave→left 8. 介词使用错误: “No more toys to you.”→“No more toys for you.” 9. 介词多余: on today（把on删掉）to home（把to删掉）to anywhere（把to删掉）10. 情态动词使用错误（根据上下文意思来判断）must→could, will→would（间接引语）11. 注意ago 与before的区别，“ago”通常和一般过去时态连用，“before”通常和完成时连用。Two years before→ ago，I have been to Paris twice before. 我以前去过巴黎两次。 12. 副词使用错误(1) 副词放在句首，用来修饰整个句子。Unfortunate, ....... →Unfortunately(2) 副词修饰动词，位于动词之后。I pulled out the toy slow→slowly (3) 副词修饰动词，位于动词之前。get good prepared for examinations→ well and see you if you are in seriously trouble→ serious（严重的）

2020新编高考英语短文改错常见错误类型汇总

高考英语短文改错常见错误类型高考英语改错题是考生感到棘手的题型之一。笔者对近几年的高考英语改错题作了细致的分析并加以归类后，发现错误类型主要集中在以下方面。（例题保留原题号） 1. 动词时态每年都有时态错误的小题，而且改动基本集中在一般过去时与一般现在时之间。时态的更改要以上下文的主体时态为依据。（1）（2003全国卷）She liked it very much and reads it to the class. All said the story was... 84. read （and连接并列谓语）（2）（2004江苏卷）At once I apologize and controlled myself... 83. apologized （and连接并列谓语）（3）（2004全国卷）Sometimes, we talked to each other very well in class,... 82. talk （根据sometimes可判断此句为一般现在时）（4）（2005全国卷Ⅱ）I will write again and send you the photos we take together. 85. took （把照片寄给你，应该是已经拍好的，用过去时）（5）（2005全国卷Ⅰ）There are advantage for students to work while studying at school. One of them was that they can earn money. 77. is （从上下文判断，应该是现在时，谓语用is）（6）（2005江苏卷）We named him Jack and keep him for about three years. 76. kept （and连接并列谓语） 2. 名词单复数单复数互改是高考英语改错题的基本题型之一，改动的依据有：一是根据名词前的修饰限定成份；二是根据上下文的逻辑关系。（1）（2003全国卷）Their word were a great encouragement to me. 85. words （是把word改为words 还是把were改为was，根据名词前的修饰限定词their来决定。）（2）（2004江苏）that was a dinner we had waited for several month. 85. months （several修饰复数名词）（3）（2004全国卷Ⅰ）a few minute on the Internet. 77. minutes （a few修饰复数名词）（4）（2005全国卷Ⅱ）But one and a half year later. 79. years （one and a half意思为一年半，故判断此处year应为复数形式）（5）（2005全国卷Ⅰ）There are advantage for students to work... 76. advantages （从there are 判断应该用名词复数） 3. 句子结构句子结构方面的错误范围庞大，解答高考英语改错题主要可以从以下几方面来思考：1）句子结构是否完整，成份是否冗缺；2）单词的词性与其在句中的功能是否相符；3）主谓一致；4）复合句中连接主句和从句的关系词或引导词的运用是否得当等。（1）（2004 全国卷）I won’t be able to meet you at the airport although I have classes in the afternoon. 78. because/as （复合句中连接主句和从句的关系词运用不当）（2）（2004 全国卷Ⅱ）I don’t know that they don’t like to talk with me. 81. why （复合句中连接主句和从句的关系词运用不当）（3）（2005全国卷Ⅰ）For the most part, students working to earn money for their own use. 78. work （缺谓语动词）（4）（2005全国卷Ⅰ）Earning their own money allow them to spend on anything if they like. 79. allows （主语是动名词短语Earning their own money，谓语应该用单数）（5）（2005江苏卷）But the most wonderful thing about Jack were his musical ability. 84. was

英语专八改错可能错误分析

一，语法错误：出题比例最高 1.名词错误 1)名词使用不当（名词近义词的区别） 2)名词单复数：有时名词复数，如savings表示银行存款，储蓄金；communications表示通讯手段/交通方式 3)名词可数与不可数 4)名词与动词、形容词等之间的词性转换：为了语法的要求，需要将名词转化成其衍生而来的形容词等等（如：Europe 换成European） 2.动词错误 a)时态错误 b)原型与非谓语形态之间的转换：根据语境语法需求，将原型转换为非谓语形态。 c)主谓一致：如主语复数时，谓语也应是复数形式。 d)分词用法的错误：根据语境语法需求，-ed分词与-ing分词之间的转换 e)情态动词的时态错误：如虚拟语气中的情态动词应用过去式，而非现在时。 3.代词错误： 1)数：没有与所指代的主语等保持单复数上的一致如：agreed conventions as the way in which….中的way应改为ways因为其指代的是conventions 2)One 与oneself的混淆：在分词结构中，分词型动词后的人称代词要考虑动作的实施者是不是自己，如果是，宾语一定是oneself。 3)One指代可数名词的单数形式，thing可指代不可数名词\ 例如：the desire to use language as a sign of national identity is a very natural one中desire是不可数名词，故不能用one，只能用thing 4)特指和泛指的互换例如：Men often feel the need to cultivate a given language to show that they are distinctive from another race. 分析：a是不定冠词，表示泛指一类人或事物，而本句中的given language 应该是特指他们的语言，所以应改为their 5)指代的范围错误（指示代词的误用）：是前指还是后指，如these与those的区别（these 是一个后指代词，也就是让我们从其后找到指称它的名词。 6)关系代词误用：如which和that，像定语从句中先行词为something，everything，nothing， little，few,all等不定代词时，引导定语从句的关系代词应该是that而不是which。 4. 形容词误用： 1)形容词和副词间的错误转换：没有根据语境语法要求，在该使用形容词的地方用的副词；或该使用副词的地方使用形容词。 2)形容词近义词误用：所使用的形容词不贴合语境，只是与所应使用的形容词形似罢了。（如live和alive） 3）形容词原型与比较级之间的转换：形容词比较级的地方错写为原级，这就要留意该形容词所在句是否是

高考英语短文改错常见错误类型

短文改错常见错误类型： 1.动词的错误是历年考试的重点和热点，常见动词错误类型有 ①一般现在时与一般过去时错用 ② and前后动词时态不一致 ③主谓不一致 ④缺少动词,特别是be动词 ⑤第三人称单数形式错用; ⑥主动语态和被动语态错用。如2014新课标全国卷I Since then—for all these year—we had been allowing tomatoes to self seed where they please. 答案：had改为have 本句的时间状语是all these years，通常和现在完成进行时连用。所以使用have been doing的形式。如2014新课标全国卷II My dream school starts at 8:30 am and ends at 3:30 pm. There are three lesson in the morning and two in the afternoon. We didn’t need to do so many homework. 答案：didn’t改为don’t 本文叙述“我”的梦想学校的情况。根据文章第一句My dream school starts at 8:30 am可知本文基本时态是一般现在时。如2014新课标全国卷II We can lie on the grass for a rest, or sat by the lake listening music. 答案：sat改为sit 本句中的or表示选择关系，也是一个并列连词，所以与前面的lie同样都使用动词原形。如2014四川卷 Today, I am going to talk about what you should do when a fire alarm go off. 答案: go改为goes。本句的主语a fire alarm为单数，谓语动词使用第三人称单数形式goes。

施工图设计中常见问题整理-

施工图设计中常见问题一．图纸表达： 1.图纸不满足甲的深度要求，漏项较多，如缺出入口钢结构雨棚、室外坡道顶棚等。 2.图纸不满足甲的技术标准及部品标准，如构造做法标准、门窗标准、栏杆标准、空调位标准、电梯标准等。 3.住宅小区的不同楼号建筑标准不一致，如构造做法、门窗立面、节能设计等。 4.外墙上应予留的洞口水平和竖向定位不全，留洞没有和结构、水暖、电气专业、人防专业图核对，出现漏留、冲突现象。 5.地下室平面轴网应与地上建筑物轴网有明确的对应关系，地下室平面中应标注与地上建筑物轴网的相对关系尺寸。 6.总平面中应标注地下室外轮廓线，并在四角处标注轴线、号，轴线交点处标注坐标，保证出图前总图和单体建筑形成统一整体，避免因设计过程中地上地下单体的局部变动，而总平面未跟踪变动导致的不对照。 7.设计人员提供的审核校对图普遍对设计说明和总平面位置图不重视，甚至不提供总平面位置图。二．防火设计： 1．没有结合不同的功能分区进行防火分区划分。 2．防火墙上的门洞没有设置甲级防火门。 3．防火分区两侧的门窗洞口防火间距不足时，没有相应防火分隔措施。 4．上下层之间门窗洞口防火间距不足时，没有相应防火分隔措施。 5．楼梯间及前室与相邻部位门窗洞口防火间距不足时，没有相应防火分隔措施。 6．火灾危险性较大的房间的房门及外窗洞口没有采取防火分隔措施。 7. 不同的功能分区在一层共用出入口，如住宅配套用房与住宅、商业与住宅等。 8. 对汽车库、修车库、停车场设计防火规的理解： 1)地面上无人员进入的机械停车库，可以理解为停车场，停车场的定义是停车的露天场地或构筑物，很明显它是用于停车的构筑物。这样它与民用建筑的防火间距最少为6米。 2)对于敞开式汽车库，要注意是指多个防火分区都要达到定义的要求，如对于平面尺度很大的，有可能个别防火分区不直接对外通风，这样就不能认定它是敞开的。 3)新规对汽车库、修车库、停车场的分类增加了面积控制项，是车位和面积的双控，不要试图少计算车位规避汽车疏散坡道不够的手法。 4)防火规中计算汽车疏散口的数量時，单车道即可。但是建通评价是按双车道计算的，单车道只能算半个。

英语专八改错常见固定搭配

英语专八改错常见固定搭配 Prepared on 22 November 2020

形容词短语： Rich in sth. 丰富 Intent on sth. 专注 Indifferent to sth. 漠视 Adjacent to 毗邻 Averse to 嫌恶 Deaf to 不愿意听 Loyal to 忠于 Preferable to 较合人意 Similar to 类似，相同 Superior to 优于，胜于 Sensitive to 敏感 Be (un)conscious of （没有）意识到Be accustomed to 惯于 Be abbreviated to 缩写为 Be reduced to 沦落为减少为 Be resigned to 听任 Be reconciled to 甘心于顺从 Be devoted to 致力于 Be given to 喜欢癖好 Be used to 习惯于 John is alive to the feeling of shame. （敏感）The cat is alive with lice. (充满) The man is blind of an eye. (瞎) Jack was blind to his own fault. (不察觉) 名词短语 A solution to sth. （解决解答）（have） faith in sth. (信任有信心) A glance at sth/sb (扫视一瞥) Need for sth. (需要) Obstacle to (障碍) Limit to (限度) Aid to ( 辅助) Objection to （反对） Indifference to (不关心) Key to (解答关键) Answer to (回答答复) Hindrance to (妨碍阻碍) On sb’s guard (警惕提防) At sb’s request (应某人要求请求) In all probability (十有八九多半) To sb’s delight (使人高兴的是) To…extent 到…程度 On…occasion(s) 在…场合

短文改错常见错误类型

短文改错常见错误类型一谓语动词的错误 1.一般现在时与一般过去时错用 2.and 前后动词时态不一致 3.主谓不一致 4.缺少动词,特别是be 动词 5.第三人称单数形式错用 6.主动语态和被动语态错用二名词的常见错误 1.单复数名词错用 2.注意区分名词是可数还是不可数 3.或根据名词前的修饰语或谓语动词的单复数来判断三连词错误考点：连词包括关系代词、副词，并列连词and\or\ but等（一般考查从句关系who\whom\whose\ what\ which\ how\why\ when\ where\ if \whether）四冠词错误 1.误用a 和an （根据单词的音素来判定）。 2.误用a 和the （固定搭配，各自单独使用的地方）。 3.多余的冠词或者少冠词。五、形容词和副词错误 1.系动词后用形容词。（be, am , is , are ,were, become. Go ）感官动词：smell, feel 2.词性的误用：形容词修饰名词副词修饰实义动词、形容词和副词。六、代词错误 1.代词的主格和宾格：i me he him she her we us they them 2.反身代词：myself yourself himself herself themselves ourselves 3.代词的单数和复数 4.多余的代词和少代词七、非谓语动词的常见错误 1。不定式，动名词做主语，宾语。 2。And 连接的不定式或动名词前后一致（尤其距离较远时） 3。介词后用动名词、V-ing形式作宾语。 4。某些动词后要求接动名词或者不定式。八、介词错误 1。词组中的介词误用 2。介词意思理解偏差 3。介词的多用或少用九、习惯用法要记住主要考查习惯搭配方面的基础知识。这也是历年高考的常考点。其错误表现形式主要有三种：多词、少词和搭配错误十、逻辑错误须关注 1。与句子的上下文不一致，甚至相矛盾，属于逻辑性错误 2。如称谓上的张冠李戴，人名、地名、时间、方位等方面错误，常是这类错误的考察对象。短文改错做题技巧

高中短文改错常见类型经典

一、错误类型多词：冠词、介词、动词不定式符号to等。漏词：冠词、介词、动词不定式符号to、系动词、物主代词等。错词：（一）语法错误 1.主谓不一致； 2.时态不一致； 3.指代不一致； 4.平行不一致； 5.名词的单复数； 6.词的固定搭配和惯用法(如:get used to doing sth.) 7.词性的误用（形/副）； 8.冠词的误用；9.语态、非谓语动词；10.形容词、副词的比较级和最高级混用。（二）逻辑错误 1.上下行文逻辑错误（and/but/or/so）； 2.主从复合句中连词或引导词的误用； 3.句意混乱（up/down ；here/there）。二、常见错误设置模式 1.①在so…that…结构中，so 和that不同行，把that放在下一行，so 的位置上写成了very； ② too…to…结构中, too写成了very； ③There is no need to do sth.中There 用成了It; ④It is/has been…years since…中since用成了when; ⑤was/were doing…when…结构中，when用成了while。 2. the same…中the 用成了a或漏掉定冠词the（same永远和the 在一起.如the same as 与…一样/相同; all the same仍然,还是; the same to you）； for a long time（长时间）漏掉a； most of the…漏掉the； for the first time（第一次）漏掉the； make progress中间加了a。 3. repeat之后加了again；return之后加了back； enter之后加了into/to。 4. because/ since和so连用； although /though和but连用； reason和because连用（The reason why…is that…；Another reason is that…）。 5.元音字母开头但发辅音的词前用了an，如 university, European, useful thing, usual thing。 6.辅音字母开头但发元音的词前用了a，如：honest, hour, honor。 7.现在分词与过去分词的误用。三、常见的误用词 1. little很少（修饰不可数名词）/few很少数（修饰可数名词）； 2. less更少（修饰不可数名词）/fewer更少数（修饰可数名词）； 3. many许多（修饰可数名词）/much许多（修饰不可数名词）； 4. beside在…旁边 /besides除此之外还…, 而且； 5. here这儿 /there那儿；

英语短文改错常见错误点1

3短文改错常见错误类型 1.谓语动词的错误：常见动词错误类型有：①一般现在时与一般过去时错用; ②and前后动词时态不一致;③主谓不一致;④缺少动词,特别是be动词;⑤第三人称单数形式错用;⑥主动语态和被动语态错用。Theydid not want me to do any work at home;they want me to devote allmy time to my studies.(did改为do，错误类型属于①)As weclimbed the mountain, we fed monkeys, visiting temples and toldstories.(visiting改为visited,错误类型属于②)Therewill an important game next month.(will后加be,错误类型属于④)Oneevening she told me that something happened when her parents wasout.(was改为were，错误类型属于③) 2.名词的常见错误：单复数名词错用，可数名词与不可数名词错用。I’ll get good marks in all mysubject.(subject改为subjects)Theirword were a great encouragement to me.(word改为words)Withoutenough knowledges, you can never teach well.(knowledges改为knowledge) 3.连词错误：连词包括关系代词、副词，并列连词and/ or/but等。关于连词，一般考查从句关系 who/whom/whose/what/which/how/why/when/where/if/whether等。I havea good friend who’s name is Liu Mei.(错用了who的所有格形式，改为 whose)Iteachthem, play with them, but watch them growing up.(此处应该是并列的关系而非转折，but改为and)Cleveras she is, but she works very hard.(as意为“尽管”，不能再跟but连用，所以去掉but) 4.冠词错误：误用a和an(根据单词的第一个音素来判定);误用a/an和the(固定搭配，或泛指、特指;多冠词或少冠词)We maybe one family and live under a same roof. (a改为the，the same是固定搭配)Aseveryone knows,it’s famous mountain with all kinds ofpants.(mountain是可数名词需用冠词，所以其前加a)I hopeyou have pleasant journey.(journey是可数名词，故have后加a) 5.形容词和副词错误：系动词后用形容词 (be/am/is/are/was/were/become/go/感官性动词smell/feel);词性的误用(形容词修饰名词;副词修饰动词、形容词)。I’m sure we’ll have a wonderfully

(整理)总图设计常见错误

总图设计常见错误一、总平面图 1、建议设计说明应包含以下格式内容：1、设计依据1.1顾客提供的现状规划红线地形图； 1.2经有关部门批准的我院编制的该项目初步设计总平面布置图；1.3由建筑、结构、水、电和暖通等各专业提供的设计资料；1.4现行的国家有关规范、规程、标准、规定和武汉市的有关法规、条例及规定；1.5由顾客提供的设计委托书、本阶段的设计要求及各种有关设计的基础资料和双方会商意见。2、建筑定位及设计标高 2.1坐标系为武汉市城市坐标系；2.2新建建（构）筑定位坐标为建（构）筑物的轴线交点；2.3高程为黄海高程系统。3、间距、单位及制图标准 3.1建筑物相互间标注尺寸为外墙面（或阳台外边缘）之间的尺寸，道路宽度为路缘石内缘尺寸；3.2本设计所注尺寸和标高均以米为单位；3.3本图除补充图例外均符合《总图制图标准BG/T50103-2001的规定》。4、建筑层数及建筑高度 4.1图中*F/-*F表示：建筑地上层数/建筑地下层数；4.2 h=***m表示建筑高度。 2、风玫瑰图，武汉主导风向应是西北风（详新版建筑设计资料及气象部分）。 1、图例应改为补充图例（凡制图标准中已有的图例无需再列出）。 2、一栋楼中不同层数均应注明。应用中实线表示建筑轮廓内不同层数的投影范围。所有建筑均应标注两个方向及以上的轴线尺寸。 3、根据《武汉市城市规划管理技术规定》：建筑系数应改为建筑密度。 4、依据《民用建筑设计通则》GB 50352-2005，建构筑物占地面积应改为建筑基底面积。 5、总平面主要技术经济指标应加入规划部门《建设工程方案综合技术经济指标一览表（表二）所要求的内容。 6、图例中应增补公厕、垃圾收集点、生化池等配套设施，并在图中表明位置。 7、应注明所有建筑物的出入口位置。应注明所有建筑物出入口处的室外标高，并与建筑首层平面一致。该标高是确定±0.00标高，计算建筑高度和小区道路标高的依据之一。 8、室内±0.000标高和室外标高与建筑首层平面都不相符。 9、应规划出停车场位置。图例中应增补室外停车位。 10、应表达出建筑物所有出入口与室外道路的关系。 11、特大型车库，车辆出入口应不少于3个。双车道不小于7m；单车道不小于5m。 12、特大、大、中型车库出入口应设于城市次干道，不应直接与主干道连接。 13、车辆出入口距城市道路的规划红线不应小于7.5m。，并在距入口边线内2m处作视点的1200范围内之边线外7.5m以上不应有遮挡视线障碍物。 14、出入口与城市人行过街天桥、地道、桥梁或隧道等引道口的距离应大于50m；距离道路交叉口切点应大于80m。 15、厂区出入口数量不宜少于两个，且应在不同方向分开设置。 16、地下车库排风口离室外地坪高度应大于2.5m，并应作消声处理。 17、个别道路未标注转弯半径。表示道路的线条应适当加粗。 18、个别子项未注明建筑层数。 19、应用文字注明用地四周建筑红线、道路红线、道路中心线及用地边界线的位置。 20、表中高度应为建筑高度（由建筑专业提供），该数值是核算房屋间距是否满足规划技术规定的前提条件。应在图中或一览表中标明新建建筑物建筑高度，以便核对建筑间距是否满足规定要求。 21、应在图中或建筑一览表中注明建筑层数、建筑高度、厂房生产的火灾危险性类别和仓库类别，以便核对规划及防火间距。 22、应统一将建筑高度标注在图中层数下方。栋楼中有不同层数时，应分别注明不同层

历年英语专八改错真题

历年专八短文改错试题 2014年英语专八改错真题答案 There is widespread consensus among scholars that second language acquisition (SLA) emerged as a distinct field of research from the late 1950s to early 1960s. There is a high level of agreement that the following questions ( a 前面加also) have possessed the most attention of researchers in this area: (possessed 改为captured) Is it possible to acquire an additional language in the same sense one acquires a first language? (one前面加as ) What is the explanation for the fact adults have (fact后面加that) more difficulty in acquiring additional languages than children have? What motivates p eople to acquire additional languages? What is the role of the language teaching in the (language前面去掉the) acquisition of an additional language? What socio- cultural factors, if any, are relevant in studying the learning of additional languages? From a check of the literature of the field it is clear that all (去掉the) the approaches adopted to study the phenomena of SLA so far have one thing in commo n: The perspective adopted to view the acquiring of an additional language is that of an individual attempts to do (attempts改为attempting) so. Whether one labels it “learning” or “acquiring” an additional language, it is an individual accomplishment or what is under (or 改为and) focus is the cognitive, psychological, and institutional status of an individual. That is, t he spotlight is on what mental capabilities are involving, what psychological factors pla y a role in the learning (involving改为involved) or acquisition, and whether the target language is learnt in the classroom or acquired through social touch with native speakers. (touch改为contact) 2013年英语专八改错真题答案 Psycho_linguistics is the name given to the study of the psychological processes invo lved in language. Psycholinguistics study understanding,

改错常见错误类型

高考英语短文改错专题一、短文改错常见错误类型 1. 谓语动词的错误是历年考试的重点和热点常见动词错误类型有 ①一般现在时与一般过去时错用；② and 前后动词时态不一致; ③主谓不一致; ④缺少动词,特别是be动词; ⑤第三人称单数形式错用; ⑥主动语态和被动语态错用。 1）They did not want me to do any work at home; they want me to devote all my time to my studies.（did 改为do属于①）2）As we climbed the mountain, we fed monkeys, visiting temples and told stories. (visiting 改为visited错误类型属于②) 3 There will an important game next month.(will后加be错误类型属于④) 4）One evening she told me that something happened when her parents was out.( ③主谓不一致) 2. 名词的常见错误单复数名词错用；注意区分名词是可数还是不可数；或根据名词前的修饰语或谓语动词的单复数来判断。 ①I’ll get good marks in all my subject.（subject 改为subjects） ② Their word were a great encouragement to me.（word 改为words） ③ Without enough knowledges, you can never teach well.（knowledges改为knowledge） 3. 连词错误连词包括关系代词、副词，并列连词and/ or/but等（一般考查从句关系who/ whom/whose/what/which/how/why/when/where/if/whether ） ① I have a good friend who’s name is Liu Mei. (错用了who的所有格形式改为whose) ② I teach them, play with them, but watch them growing up.(此处应该是并列的关系而非转折，but改为and) ③ Clever as she is, but she works very hard. ④ When I was a child, rain was a mystery. In one class, I learned it rained. 4. 冠词错误误用a和an（根据单词的因素来判定）；误用a 和the（固定搭配，各自单独使用的地方）多余的冠词或则少冠词。 ① We may be one family and live under a same roof. (a 改为the the same 是固定搭配) ②As everyone knows, it’s famous mountain with all kinds of pants.（mountain是可数名词需用冠词，所以加 a ） ③ My teacher advised me to keep my dairy. ④ I hope you have pleasant journey.

Bi2Se3未考虑vdw的错误汇总

2018高考英语短文改错常见错误讲解与选练题( 含答案)

专八改错题及答案

(完整word版)高考英语短文改错常见错误类型分析

2020新编高考英语短文改错常见错误类型汇总

英语专八改错可能错误分析

高考英语短文改错常见错误类型

施工图设计中常见问题整理-

英语专八改错常见固定搭配

短文改错常见错误类型

高中短文改错常见类型经典

英语短文改错常见错误点1

(整理)总图设计常见错误

历年英语专八改错真题

改错常见错误类型

相关文档

最新文档