第一性原理VASP计算报错解决方法及常见错误汇总

最新推荐文章于 2024-10-21 14:56:37 发布

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最新推荐文章于 2024-10-21 14:56:37 发布

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本文介绍了在进行第一性原理计算时遇到的性能警告和错误，如建议设置NCORE参数以优化性能，以及可能需要调整LREAL设置以提高效率。此外，还提醒用户注意晶格中离子间的过小距离问题。解决方案包括重新建模并适当增加晶格常数。文章末尾提供了常见报错汇总链接以供参考。

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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 cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on    1 cores,   32 groups
 using 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 Sn
 POSCAR found :  3 types and      24 ions
 scaLAPACK 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 Perdew
 POSCAR found type information on POSCAR  Mn Ni Sn
 POSCAR 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 setup
 FFT: planning ...
 WAVECAR not read
 WARNING: random wavefunctions but no delay for mixing, default for NELMDL
 scaLAPACK: Routine ZPOTRF ZTRTRI failed!         190          35           2
 LAPACK: 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