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DFT-D2结构优化出错，为什么呢？
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请大牛帮我看下我的出错原因，我现在用DFT-D2计算有机杂化分子的结构优化，一直收敛不了，我将出错地方黏贴给大家看，OUTCAR结尾出现以下提示: bond charge predicted LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! [cli_0]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 [cli_5]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5 [cli_2]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2 [cli_3]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3 [cli_1]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1 [cli_11]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! [cli_6]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6 [cli_13]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13 [cli_12]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12 [cli_10]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10 [cli_4]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4 [cli_9]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9 [cli_8]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8 [cli_7]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7 [cli_15]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 15 LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! LAPACK: Routine ZPOTRF failed! 1 1 1 LAPACK: Routine ZPOTRF failed! [cli_14]: aborting job: application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14 rank 15 in job 1 Newton20_44833 caused collective abort of all ranks exit status of rank 15: return code 1 rank 14 in job 1 Newton20_44833 caused collective abort of all ranks exit status of rank 14: return code 1 rank 13 in job 1 Newton20_44833 caused collective abort of all ranks exit status of rank 13: return code 1 rank 12 in job 1 Newton20_44833 caused collective abort of all ranks exit status of rank 12: return code 1 另外，我的INTCAR为： ENCUT = 400 ISTART=0 ICHARG=2 ISMEAR=1 SIGMA=0.2 ISYM=0 NSW=100 ISIF=3 IBRION=2 POTIM=0.5 EDIFF=1E-5 EDIFFG=1E-4 PREC=Accurate IVDW=1 #LUSE_VDW=.TRUE. #AGGAC=0.0000 LVDW=.TRUE. VDW_RADIUS=30.0 VDW_SCALING=0.75 VDW_S6=0.75 VDW_SR=1.00 VDW_D=20.0 VDW_C6=63.162 31.50 1.23 1.75 0.14 VDW_R0=1.9437 1.892 1.397 1.452 1.001 #LVDW_EWALD=.TRUE. #GGA = MK #PARAM1 = 0.1234 #PARAM2 = 1.0000 #LUSE_VDW = .TRUE. #AGGAC = 0.0000 PSTRESS=0.0 |
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