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sxq390694179

铁虫 (初入文坛)

应助: 0 (幼儿园)
金币: 234.6
帖子: 9
在线: 8.8小时
虫号: 2737577
注册: 2013-10-19
专业: 理论和计算化学

[求助] 优化TiO2原胞而已，到底出了什么问题，新手求解答~

这个是vasp.out报错内容：
RMM:  52    0.247419444735E+04 0.27997E+04 -0.51776E+03 612 0.339E+02 0.199E+02
RMM:  53 -0.340302692640E+04 -0.58772E+04 -0.81199E+03 615 0.834E+02 0.255E+02
RMM:  54    0.763556866680E+03 0.41666E+04 -0.56672E+03 607 0.482E+02 0.270E+02
RMM:  55    0.461161583728E+03 -0.30240E+03 -0.85968E+03 614 0.880E+02 0.258E+02
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2  1
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2  2
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2  3
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2  4
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2  5
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2  6
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2  7
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2  8
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2  9
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 10
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 11
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 12
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 13
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 14
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 15
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 16
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 17
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 18
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 19
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 18
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 19
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 20
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 21
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 22
WARNING in EDDRMM: call to ZHEGV failed, returncode = 3  2 23
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!          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!
LAPACK: Routine ZPOTRF failed!          1          1          1
LAPACK: Routine ZPOTRF failed!
~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线
我的初始文件：POSCAR
Alumina Surface
1.00000000000000
   3.776000000000000    0.000000000000000    0.000000000000000
   0.000000000000000    3.776000000000000    0.000000000000000
   0.000000000000000    0.000000000000000    9.486000000000001
8 4
Direct
0.0000000000000000 0.0000000000000000 0.2080000000000000
0.5000000000000000 0.5000000000000000 0.7080000000000000
0.0000000000000000 0.5000000000000000 0.4580000000000000
0.5000000000000000 0.0000000000000000 0.9580000000000000
0.5000000000000000 0.0000000000000000 0.5420000000000000
0.0000000000000000 0.5000000000000000 0.0420000000000000
0.5000000000000000 0.5000000000000000 0.2920000000000000
0.0000000000000000 0.0000000000000000  -0.2080000000000000
0.0000000000000000 0.0000000000000000 0.0000000000000000
0.5000000000000000 0.5000000000000000 0.5000000000000000
0.0000000000000000 0.5000000000000000 0.2500000000000000
0.5000000000000000 0.0000000000000000 0.7500000000000000
直接从MS晶体库导出的
~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线
KPOINTS
Automatic mesh
0
M
2  2  1
0  0  0
~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线~~~~~~~~~~我是新手的分割线
重点是INCAR:
LVTOT = .TRUE.

ISTART=0
  LPLANE = .TRUE.
   NPAR = 2
  #  ICHARG = 11
Electronic Relaxation 1
   PREC = accurate
   ENCUT = 500
   EDIFF = 1E-04
   EDIFFG = -.02
   NSW = 500
   IBRION = 1
   ISYM = 0
   ISPIN = 2
   ISIF = 2
   NELMIN = 4
   LDIPOL = .TRUE.
   IDIPOL = 3
   ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.1
   IALGO = 48
   LREAL= .TRUE.

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