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junfei_w

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注册: 2013-07-27
专业: 凝聚态物性 II ：电子结构

[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

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1楼 2016-04-24 09:52:23

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wt1442240738

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小木虫: 金币+0.5, 给个红包，谢谢回帖

引用回帖:

12楼: Originally posted by shaojunp at 2016-09-01 10:36:05
多谢多谢，我算的双层磷烯，层间距一直比别人小，别人vasp算的是3.20，用vasp跟castep算出来的都是3.10，请问这是什么情况呀？下面是我的INCAR
SYSTEM=bi-BP
IBRION=2
POTIM=0.05
ENCUT=520

PREC=Accurate
...

#LUSE_VDW=.TRUE.
#AGGAC=0.0000
VDW_RADIUS=30.0
VDW_SCALING=0.75
VDW_S6=0.75
VDW_SR=1.00
VDW_D=20.0
VDW_C6=7.84
VDW_R0=1.705
#LVDW_EWALD=.TRUE.这几个参数是从哪查到的呢？谢谢