第一性原理VASP计算报错解决方法及常见错误汇总
我们在进行第一性原理计算时,如遇到以下报错情况:
running on 32 total coresdistrk: each k-point on 32 cores, 1 groupsdistr: one band on 1 cores, 32 groupsusing from now: INCAR vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Nov 23 2021 19:32:22) complex POSCAR found type information on POSCAR Mn Ni SnPOSCAR found : 3 types and 24 ionsscaLAPACK will be used-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |----------------------------------------------------------------------------- -----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of PerdewPOSCAR found type information on POSCAR Mn Ni SnPOSCAR found : 3 types and 24 ions-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small |
| please check the nearest neigbor list in the OUTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |----------------------------------------------------------------------------- POSCAR, INCAR and KPOINTS ok, starting setupFFT: planning ...WAVECAR not readWARNING: random wavefunctions but no delay for mixing, default for NELMDLscaLAPACK: Routine ZPOTRF ZTRTRI failed! 190 35 2LAPACK: Routine ZTRTRI failed!
Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
解决办法:重新建模生成POSCAR文件,与此同时适当在原来报错情况下的模型上成相同倍数的比例增大晶格常数abc,但是增大不要过多,首先尝试1.2倍数和1.5倍等,并逐步放大倍数。改变晶格常数的POSCAR文件重新放入超算计算即可!
文章最后,附常见报错汇总情况:
https://www.doc88.com/p-8572527942861.html
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