| 查看: 3569 | 回复: 13 | |||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | |||
[交流]
DFT-D2结构优化出错，为什么呢？
|
|||
|
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 |
回复此楼» 猜你喜欢
271材料工程求调剂
已经有5人回复
-
281求调剂（0805）
已经有16人回复
-
304求调剂
已经有6人回复
-
材料工程专硕调剂
已经有6人回复
-
一志愿天大材料与化工（085600）总分338
已经有4人回复
-
085700资源与环境308求调剂
已经有3人回复
-
求材料调剂
已经有8人回复
-
294求调剂材料与化工专硕
已经有5人回复
-
一志愿华中科技大学，080502，354分求调剂
已经有4人回复
-
一志愿吉林大学材料学硕321求调剂
已经有6人回复
» 本主题相关商家推荐: (我也要在这里推广)
tsglss
铁杆木虫 (著名写手)
- 应助: 41 (小学生)
- 金币: 6014.2
- 红花: 19
- 帖子: 1875
- 在线: 940小时
- 虫号: 321641
- 注册: 2007-03-11
- 性别: GG
- 专业: 凝聚态物性 II ：电子结构
4楼2016-04-25 08:34:25
2楼2016-04-24 15:54:08
3楼2016-04-24 16:25:07
5楼2016-04-25 09:43:32
50