Bi2Se3未考虑vdw的错误汇总-USB迷|专注于互联网分享

2024年8月13日发(作者：索寻菱)

在没有考虑vdw作用之前，算Bi2Se3材料soc中出现的错误汇总

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

.....

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 9 10 11 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 DAV 4

-4.6812E-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't reach specified precision

Number of Electrons is NELECT = 196.7

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)

VASP计算中Sub-Space-Matrix is not hermitian in DAV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+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 DAV 9

0.13352

.....

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： AMIX=0.01、 0.1、 0.2、 0.3、 0.4，

BMIX=0.0001、 0.001、 0.01、 0.1、 1

1）设置AMIX=0.01、BMIX=0.0001的情况：

grep AMIX OUTCAR

AMIX = 0.01; BMIX = 0.00

AMIX_MAG = 0.04; BMIX_MAG = 0.00

initial mixing is a Kerker type mixing with AMIX = 0.0100 and BMIX = 0.0001

说明初始值AMIX =0.0100 and BMIX =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：

grep AMIX OUTCAR

AMIX = 0.10; BMIX = 0.00

AMIX_MAG = 0.40; BMIX_MAG = 0.00

initial mixing is a Kerker type mixing with AMIX = 0.1000 and BMIX = 0.0010

初始值：AMIX = 0.1000 and BMIX = 0.0010，最后 AMIX = 0.10; BMIX = 0.00 （和第一种情况一样）

3）设置AMIX=0.2、BMIX=0.001的情况：

grep AMIX OUTCAR

AMIX = 0.20; BMIX = 0.01

AMIX_MAG = 0.80; BMIX_MAG = 0.01

initial mixing is a Kerker type mixing with AMIX = 0.2000 and BMIX = 0.0100

收敛值等于初始值.计算无误

4）设置AMIX=0.3、BMIX=0.1的情况：

grep AMIX OUTCAR

AMIX = 0.30; BMIX = 0.10

AMIX_MAG = 1.20; BMIX_MAG = 0.10

initial mixing is a Kerker type mixing with AMIX = 0.3000 and BMIX = 0.1000

收敛值等于初始值。

计算过程无误，能带图如下：

5）设置AMIX=0.4的情况：

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

初始设置：AMIX = 0.40，BMIX默认等于1.0。收敛值等于初始值。

计算过程中，静态log出现警告：WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **，有计算结果。

能带图如下：

6）设置AMIX=0.02的情况：

grep AMIX OUTCAR

AMIX = 0.02; BMIX = 1.00

AMIX_MAG = 0.08; BMIX_MAG = 1.00

initial mixing is a Kerker type mixing with AMIX = 0.0200 and BMIX = 1.0000

初始设置：AMIX = 0.02，BMIX默认等于1.0。收敛值等于初始值。

计算过程无误，能带图如下所示：

以上几种情况对比，此参数对能带的影响不大，之后情况不再作图，仅检查数据。

7）设置AMIX=0.1的情况：

grep AMIX OUTCAR

AMIX = 0.10; BMIX = 1.00

AMIX_MAG = 0.40; BMIX_MAG = 1.00

initial mixing is a Kerker type mixing with AMIX = 0.1000 and BMIX = 1.0000

初始设置：AMIX = 0.10，BMIX默认等于1.0。收敛值等于初始值。

计算过程中，静态log出现警告：WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **，有计算结果。

8）设置AMIX=0.3的情况：

grep AMIX OUTCAR

AMIX = 0.30; BMIX = 1.00

AMIX_MAG = 1.20; BMIX_MAG = 1.00

initial mixing is a Kerker type mixing with AMIX = 0.3000 and BMIX = 1.0000

初始设置：AMIX = 0.30，BMIX默认等于1.0。收敛值等于初始值。

计算过程中，静态log出现警告：WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 **，有计算结果。

9）设置BMIX=0.0001的情况：

grep BMIX OUTCAR

AMIX = 0.40; BMIX = 0.00

AMIX_MAG = 1.60; BMIX_MAG = 0.00

initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 0.0001

初始设置：BMIX= 0.0001，AMIX默认等于0.40。收敛值AMIX = 0.40; BMIX = 0.00.

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。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. VASP runs in the cluster计算机集群 and uses 4 processors处理器.

During the electronic structure relaxation, it always display lots of warning messages “WARNING: Sub-Space-Matrix is not

hermitian in DAV 4” and eventually最后 the calculation fails with such error message “Error EDDDAV: 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 (/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 VASP.

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:

(/vasp/vasp/, "I am running VASP on a SGI Origin, and the ...)

set IWAVPR=10

对策：grep IWAVPR OUTCAR

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

设置IWAVPR=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 DAV 1, -18.4973

.....

followed by

Error EDDDAV: 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 VASP) 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 VASP 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

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 DAV 6

-7.6834E-003 .......

DAV: 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

(/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 VASP.

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 WAVECAR 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)

DAV: 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+02 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+02 E0= -.57174385E+02 d E =0.000000E+00 mag= -0.0043 -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、WAVECAR，

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

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B

和Bi

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=580

K 151515

Encut=580

K 151515

Encut=500

K 151515

Encut=500

K 151515

Encut=500

K 151515

Encut=580

K 101010

Encut=340

K 101010

Encut=340

K 101010

Encut=340

K 101010

Encut=340

K 101010

Encut=340

K 101010

Encut=580

K 151515

Encut=580

K 151515

Encut=580

K 151515

Encut=500

K 151515

Encut=500

K 151515

Encut=500

K 151515

Encut=580

K 101010

Encut=340

K 101010

Encut=340

K 101010

Encut=340

K 101010

Encut=340

K 101010

Encut=340

K 101010

bands

scf

relax

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.

LWAVE=.F.

IBRION=2

NSW=200

EDIFFG=-0.01

ISIF=3

NPAR=1

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

结果：

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

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.

LWAVE=.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.

LWAVE=.F.

LORBIT=11

LSORBIT=.TRUE.

LORBMOM=.TRUE.

KPOINTS

Line-mode

Rec

0.0 0.0 0.0 !G

0.0 0.0 -0.5 !L

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。