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[求助]
优化TiO2原胞而已，到底出了什么问题，新手求解答~
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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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