1. 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 cea to停止 write any output. There is an optimum value of NCPU/NPAR which can be determined by running a ries 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 clo 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。 |
2. 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。 |
3 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 rious 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 rious 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 0.133********4753 ..... 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： 什么是id5）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： 老师节日快乐英文 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朋克什么意思默认等于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 us 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 en显然, I t 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 veral 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 ca it can be helpful to --> switch to a different relaxation algorithm算法 (IBRION-tag) --> reduce the step size of the first step by tting 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: u 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 "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 The messages appeared after 20 cycles of RMM: and one line beginnig with 1 T= 2080. E= -.90209009E+04 E0=... Plea 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 ud or not; this ems to depend rather on the definition定义 of the variable "gamma_real". 答： 1) if you t USE_ZHEEVX DSYEVX instead of DSYEV is ud if gamma_real ZHEEVX ZHEEV all other cas. so it does not only affect the gamma-real version. 2) plea have a look to the FAQs of the manualliqi手册、指南: (cms.mpi.univie.ac.at/vasp/vasp/node265.html, "I am running VASP on a SGI Origin, and the ...) t 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 ries 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 真人在线英语外教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 conquently 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：Plea 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 t 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 昨日重现英文歌词问：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, u default step" at the end of some ionic steps in the log file. Could anyone tell me what the messages mean? Thank you in advance. ZBRENT is an algorithm算法 arch for a root of a function by Brent's method: Numerical recipies说明, Section 9.3 The problem in your ca 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 (plea 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). plea try one of the following: 1) choo a different algorithm for ionic optimization (IBRION=1) 采用准牛顿算法来优化原子位置 2) t ADDGRID=.True. in INCAR (only for vasp releas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 rious 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书面表达随意地, the eigenvectors of a complex generalized Hermitian-definite eigenproblem .there may be veral reasons for that error: 1) the RMM-DIIS diagonalisation algorithm is not stable for your specific tup of the calculation. –> u 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, plea 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 ca (2b) it can be helpful to –> switch to a different relaxation algorithm (IBRION-tag) –> reduce the step size of the first step by tting POTIM smaller than the default value 3) The installation of the LAPACK on your machine was not done properly: u 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: "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 insidevariance里面 it, you should e all the kpoints reported记录 with a weighting加重、权重 factor因素 of 1. If this is the ca, 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 u the exact精确的 same k-point mesh and t 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 t NPAR = 4 - approx SQRT( number of cores) ... experts ..... WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 ** ... Logbands: ...... Warning: For optimal performance we recommend that you t 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 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 rious 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 plea 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 ud 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 rious 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, becau most probably, you will increa增加/change改变 the k-mesh to get a denr密集的、浓厚的 k-grid to calculate the DOS accurately. Then, WAVECAR will not be read correctly becau the wavefunction-coefficients波函数-系数 are stored存储 k-point wi明智的 concerning涉及 the READ error of CHGCAR: plea check whether the FFT meshes have changed. plea 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 ntence "plane wave coefficients changed ", I think the ISMEAR you ud in scf and noscf process is different, therefore, the plane wave coefficients changed in the 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 the 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 obrved, try to decrea减少 AMIN to a smaller values (e.g.举例来说 0.01). Note: this warning警告 only applies if the lfconsistency学习韩语自洽 cycle is ud. 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 |
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