排错过程

对3QL-Bi2Se3，5QL-Bi2Se3，3QL-Bi2Te3，5QL-Bi2Te3四个体系进行测试，设置以下7种情况：

1 （3QL-SB 3QL-TB 1-4已验证） SYSTEM=Bi2Se3relax ENCUT=340 ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.1 #ELECTRONIC PARAMETERS NELM=200 NELMIN=2 EDIFF=1E-6 IALGO=48 #Atom location potimization IBRION=2 NSW=200 EDIFFG=-0.01 ISIF=4 PREC=Accurate LREAL=.TRUE. NPAR=1 AMIN=0.01 LCHARG=.F. LWAVE=.F. SYSTEM=Bi2Se3scf ENCUT=340 ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.1 #ELECTRONIC PARAMETERS NELM=200 NELMIN=2 IALGO=48 EDIFF=1E-6 LELF=.F. PREC=A LREAL=.TRUE. LCHARG=.T. LWAVE=.F. NPAR=1 LORBIT=11 AMIN=0.01 ISPIN=2 LSORBIT=.TRUE. SYSTEM=Bi2Se3bands ENCUT=340 ISTART=0 ICHARG=11 ISMEAR=0 SIGMA=0.01 #ELECTRONIC PARAMETERS NELM=200 NELMIN=2 EDIFF=1E-6 LELF=.F. PREC=A IALGO=48 LREAL=.True. NPAR=1 LORBIT=11 AMIN=0.01 LCHARG=.F. LWAVE=.F. LSORBIN=.TRUE. ISYM=0 GGA_COMPAT=.FALSE. 结果： logrelax

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，如下图所示（左我右文）： 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，从31，加到51。如果还不行，则做一个逐步加大K点的运算。并考虑设置NBANDS参数。但据目前算出来的K点为9,10,11情况下的能带如上左图所示差别不大。再考虑修改其他参数。 2 SYSTEM=Bi2Se3relax ENCUT=340 ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.1 #ELECTRONIC PARAMETERS NELM=200 NELMIN=2 EDIFF=1E-6 ALGO=Fast #Atom location potimization IBRION=2 NSW=200 EDIFFG=-0.01 ISIF=4 PREC=Accurate LREAL=.FALSE. NPAR=1 AMIN=0.01 LCHARG=.F. LWAVE=.F. SYSTEM=Bi2Se3scf ENCUT=340 ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.1 #ELECTRONIC PARAMETERS NELM=200 NELMIN=2 ALGO=Fast EDIFF=1E-6 LELF=.F. PREC=A LREAL=.False. LCHARG=.T. LWAVE=.F. NPAR=1 LORBIT=11 AMIN=0.01 ISPIN=2 LSORBIT=.TRUE. SYSTEM=Bi2Se3bands ENCUT=340 ISTART=0 ICHARG=11 ISMEAR=0 SIGMA=0.01 #ELECTRONIC PARAMETERS NELM=200 NELMIN=2 EDIFF=1E-6 LELF=.F. PREC=A ALGO=Fast LREAL=.False. NPAR=1 LORBIT=11 AMIN=0.01 LCHARG=.F. LWAVE=.F. LSORBIN=.TRUE. ISYM=0 GGA_COMPAT=.FALSE. 结果： Logrelax:

WARNING: Sub-Space-Matrix is not hermitian in DAV 4 -4.681828688433112E-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 = 196.0137087990377 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) 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 0.133520549894753 ..... 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： 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，计算得到的能带图如下： 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，能带图如下： 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 \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 (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 VASP. 答：I got the same problem. If you are using vasp 4.6. Try using \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: \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 \or not; this seems to depend rather on the definition定义 of the variable \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, \ASP 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, -18.497193968206293 ..... 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 \对策：grep LSCALAPACK OUTCAR 空 设置： LSCALAPACK = .FALSE 问：No; adding \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 \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 \区间、间隔\\括号 found\\插值\\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 -7.683405340580530E-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 2) 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) 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: \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:

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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

3 SYSTEM=Bi2Se3relax ENCUT=340 ISTART=0 ICHARG=2 ISMEAR=-5 #ELECTRONIC PARAMETERS SYSTEM=Bi2Se3scf ENCUT=340 ISTART=0 ICHARG=2 ISMEAR=-5 #ELECTRONIC PARAMETERS SYSTEM=Bi2Se3bands ENCUT=340 ISTART=0 ICHARG=11 ISMEAR=-5 #ELECTRONIC PARAMETERS NELM=200 NELMIN=2 EDIFF=1E-6 IALGO=48 #Atom location potimization IBRION=2 NSW=200 EDIFFG=-0.01 ISIF=4 PREC=Accurate LREAL=.FALSE. NPAR=1 AMIN=0.01 LCHARG=.F. LWAVE=.F. NELM=200 NELMIN=2 IALGO=48 EDIFF=1E-6 LELF=.F. PREC=A LREAL=.False. LCHARG=.T. LWAVE=.F. NPAR=1 LORBIT=11 AMIN=0.01 ISPIN=2 LSORBIT=.TRUE. NELM=200 NELMIN=2 EDIFF=1E-6 LELF=.F. PREC=A #ALGO=Fast IALGO=48 LREAL=.False. NPAR=1 LORBIT=11 AMIN=0.01 LCHARG=.F. LWAVE=.F. LSORBIN=.TRUE. ISYM=0 GGA_COMPAT=.FALSE. 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

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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 4 SYSTEM=Bi2Se3relax ENCUT=340 ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.1 #ELECTRONIC PARAMETERS NELM=200 NELMIN=2 EDIFF=1E-6 SYSTEM=Bi2Se3scf ENCUT=340 ISTART=0 ICHARG=2 ISMEAR=0 SIGMA=0.1 #ELECTRONIC PARAMETERS NELM=200 NELMIN=2 IALGO=48 SYSTEM=Bi2Se3bands ENCUT=340 ISTART=0 ICHARG=11 ISMEAR=0 SIGMA=0.1 #ELECTRONIC PARAMETERS NELM=200 NELMIN=2 EDIFF=1E-6 IALGO=48 #Atom location potimization IBRION=2 NSW=200 EDIFFG=-0.01 ISIF=4 PREC=Accurate LREAL=.FALSE. NPAR=1 AMIN=0.01 LCHARG=.F. LWAVE=.F. EDIFF=1E-6 LELF=.F. PREC=A LREAL=.False. LCHARG=.T. LWAVE=.F. NPAR=1 LORBIT=11 AMIN=0.01 ISPIN=2 LSORBIT=.TRUE. LELF=.F. PREC=A #ALGO=Fast IALGO=48 LREAL=.False. NPAR=1 LORBIT=11 AMIN=0.01 LCHARG=.F. LWAVE=.F. LSORBIN=.TRUE. ISYM=0 GGA_COMPAT=.FALSE. 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

IALGO=48 #Atom location potimization IBRION=2 NSW=200 EDIFFG=-0.01 ISIF=4 PREC=Accurate LREAL=.FALSE. NPAR=1 AMIN=0.01 LCHARG=.F. LWAVE=.F. EDIFF=1E-6 LELF=.F. PREC=A LREAL=.False. LCHARG=.T. LWAVE=.F. NPAR=1 LORBIT=11 AMIN=0.01 ISPIN=2 LSORBIT=.TRUE. LELF=.F. PREC=A #ALGO=Fast IALGO=48 LREAL=.False. NPAR=1 LORBIT=11 AMIN=0.01 LCHARG=.F. LWAVE=.F. LSORBIN=.TRUE. ISYM=0 GGA_COMPAT=.FALSE. 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

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