【2017年整理】Bi2Se3未考虑vdw的错误汇总.doc

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。 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: cant reach specified precision??Number of Electrons is NELECT = ???196.0137087990377RMM: ??7 ???-0.461353114525E+03 ???0.15540E+03 ??-0.29356E+02 ?6562 ??0.456E+01BRMIX: 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-M