VASP优化过程中出现错误：WARNING: CNORMN: search vector ill defined
提醒错误Sample Text
INCAR文件：ENCUT=400
ISTART = 0
ICHARG = 2
ISMEAR = 0
SIGMA = 0.5
NSW = 20
IBRION = 2
EDIFF = 0.5E-03
EDIFFG = -0.2E-01
ISIF = 2
ALGO=48
POTIM=0.05
PREC = Normal
LREAL = Auto
LCHARG = .FALSE.
LWAVE = .FALSE.
POSCAR文件：
C8 H23 I6 N3 Sn2
1.0
8.3091001511 0.0000000000 0.0000000000
0.0000000000 8.3091001511 0.0000000000
0.0000000000 0.0000000000 36.0460014343
Sn I N H C
24 72 20 192 64
Direct
0.241750002 0.860589981 0.621959984
0.758249998 0.139410019 0.121959984
0.639410019 0.741750002 0.871959984
0.360589981 0.258249998 0.371959984
0.258249998 0.360589981 0.628040016
0.741750002 0.639410019 0.128040016
0.860589981 0.241750002 0.378040016
0.139410019 0.758249998 0.878040016
0.258249998 0.360590011 0.628040016
0.741750002 0.639410019 0.128040016
0.139409989 0.758249998 0.878040016
0.860589981 0.241750002 0.378040016
0.241750002 0.860589981 0.621959984
0.758249998 0.139409989 0.121959984
0.360590011 0.258249998 0.371959984
0.639410019 0.741750002 0.871959984
0.258249998 0.360589981 0.628040016
0.741750002 0.639410019 0.128040016
0.139410019 0.758249998 0.878040016
0.860589981 0.241750002 0.378040016
0.241750002 0.860589981 0.621959984
0.758249998 0.139410019 0.121959984
0.360589981 0.258249998 0.371959984
0.639410019 0.741750002 0.871959984
0.471379995 0.096500039 0.669830024
0.528620005 0.903499961 0.169830024
0.403499961 0.971379995 0.919830024
0.596500039 0.028620005 0.419830024
0.028620005 0.596500039 0.580169976
0.971379995 0.403499961 0.080169976
0.096500039 0.471379995 0.330169976
0.903499961 0.528620005 0.830169976
0.251569986 0.061730027 0.554570019
0.748430014 0.938269973 0.054570019
0.438269973 0.751569986 0.804570019
0.561730027 0.248430014 0.304570019
0.248430014 0.561730027 0.695429981
0.751569986 0.438269973 0.195429981
0.061730027 0.251569986 0.445429981
0.938269973 0.748430014 0.945429981
0.522880018 0.677399993 0.598510027
0.477119982 0.322600007 0.098510027
0.822600007 0.022880018 0.848510027
0.177399993 0.977119982 0.348510027
0.977119982 0.177399993 0.651489973
0.022880018 0.822600007 0.151489973
0.677399993 0.522880018 0.401489973
0.322600007 0.477119982 0.901489973
0.028620001 0.596499979 0.580169976
0.971379995 0.403500021 0.080169976
0.903500021 0.528620005 0.830169976
0.096499979 0.471379995 0.330169976
0.471379995 0.096499979 0.669830024
0.528620005 0.903500021 0.169830024
0.596499979 0.028620001 0.419830024
0.403500021 0.971379995 0.919830024
0.248429999 0.561730027 0.695429981
0.751569986 0.438269973 0.195429981
0.938269973 0.748430014 0.945429981
0.061730027 0.251569986 0.445429981
0.251569986 0.061730027 0.554570019
0.748430014 0.938269973 0.054570019
0.561730027 0.248429999 0.304570019
0.438269973 0.751569986 0.804570019
0.977119982 0.177399993 0.651489973
0.022879999 0.822600007 0.151489973
0.322600007 0.477120012 0.901489973
0.677399993 0.522880018 0.401489973
0.522880018 0.677399993 0.598510027
0.477120012 0.322600007 0.098510027
0.177399993 0.977119982 0.348510027
0.822600007 0.022879999 0.848510027
0.471379995 0.096500002 0.669830024
0.528620005 0.903500021 0.169830024
0.403499991 0.971379995 0.919830024
0.596499979 0.028620005 0.419830024
0.028620005 0.596499979 0.580169976
0.971379995 0.403499991 0.080169976
0.096500002 0.471379995 0.330169976
0.903500021 0.528620005 0.830169976
0.251569986 0.061730001 0.554570019
0.748430014 0.938269973 0.054570019
0.438270003 0.751569986 0.804570019
0.561730027 0.248430014 0.304570019
0.248430014 0.561730027 0.695429981
0.751569986 0.438270003 0.195429981
0.061730001 0.251569986 0.445429981
0.938269973 0.748430014 0.945429981
0.977119982 0.177399993 0.651489973
0.022879999 0.822600007 0.151489973
0.322600007 0.477120012 0.901489973
0.677399993 0.522880018 0.401489973
0.522880018 0.677399993 0.598510027
0.477120012 0.322600007 0.098510027
0.177399993 0.977119982 0.348510027
0.822600007 0.022879999 0.848510027
0.460999995 0.460999995 0.500000000
0.539000034 0.539000034 0.000000000
0.039000005 0.960999966 0.750000000
0.960999966 0.039000005 0.250000000
0.175999999 0.700200021 0.466300011
0.824000001 0.299799979 0.966300011
0.799799979 0.675999999 0.716300011
0.200200021 0.324000001 0.216300011
0.324000001 0.200200021 0.783699989
0.675999999 0.799799979 0.283699989
0.700200021 0.175999999 0.533699989
0.299799979 0.824000001 0.033699989
0.700200021 0.175999999 0.533699989
0.299799979 0.824000001 0.033699989
0.324000001 0.200200021 0.783699989
0.675999999 0.799799979 0.283699989
0.799799979 0.675999999 0.716300011
0.200200021 0.324000001 0.216300011
0.175999999 0.700200021 0.466300011
0.824000001 0.299799979 0.966300011
0.406899989 0.424499989 0.520299971
0.593100011 0.575500011 0.020299971
0.075500011 0.906899989 0.770299971
0.924499989 0.093100011 0.270299971
0.093100011 0.924499989 0.729700029
0.906899989 0.075500011 0.229700029
0.424499989 0.406899989 0.479700029
0.575500011 0.593100011 0.979700029
0.424499989 0.406899989 0.479699999
0.575500011 0.593100011 0.979699969
0.093100011 0.924499989 0.729699969
0.906899989 0.075500011 0.229699999
0.075500011 0.906899989 0.770300031
0.924499989 0.093100011 0.270300001
0.406899989 0.424499989 0.520300031
0.593100011 0.575500011 0.020300001
0.483900011 0.704699993 0.515699983
0.516099989 0.295300007 0.015699983
0.795300007 0.983900011 0.765699983
0.204699993 0.016099989 0.265699983
0.016099989 0.204699993 0.734300017
0.983900011 0.795300007 0.234300017
0.704699993 0.483900011 0.484300017
0.295300007 0.516099989 0.984300017
0.482199997 0.682699978 0.471799999
0.517799973 0.317300022 0.971799970
0.817300022 0.982200027 0.721799970
0.182699978 0.017800003 0.221799999
0.017800003 0.182699978 0.778200030
0.982200027 0.817300022 0.278200001
0.682699978 0.482199997 0.528200030
0.317300022 0.517799973 0.028200001
0.214000002 0.580200016 0.507000029
0.786000013 0.419799984 0.007000029
0.919799984 0.713999987 0.757000029
0.080200016 0.286000013 0.257000029
0.286000013 0.080200016 0.742999971
0.713999987 0.919799984 0.242999971
0.580200016 0.214000002 0.492999971
0.419799984 0.786000013 0.992999971
0.244000003 0.765399992 0.511300027
0.755999982 0.234600008 0.011300027
0.734600008 0.744000018 0.761300027
0.265399992 0.255999982 0.261300027
0.255999982 0.265399992 0.738699973
0.744000018 0.734600008 0.238699973
0.765399992 0.244000003 0.488699973
0.234600008 0.755999982 0.988699973
0.204899997 0.806900024 0.466699988
0.795099974 0.193099976 0.966699958
0.693099976 0.704900026 0.716699958
0.306900024 0.295100003 0.216699988
0.295100003 0.306900024 0.783300042
0.704900026 0.693099976 0.283300012
0.806900024 0.204899997 0.533300042
0.193099976 0.795099974 0.033300012
0.320300013 0.763599992 0.423799992
0.679700017 0.236400008 0.923799992
0.736400008 0.820299983 0.673799992
0.263599992 0.179699987 0.173799992
0.179699987 0.263599992 0.826200008
0.820299983 0.736400008 0.326200008
0.763599992 0.320300013 0.576200008
0.236400008 0.679700017 0.076200008
0.148399994 0.704200029 0.410699993
0.851599991 0.295799971 0.910699964
0.795799971 0.648400009 0.660699964
0.204200029 0.351599991 0.160699993
0.351599991 0.204200029 0.839300036
0.648400009 0.795799971 0.339300007
0.704200029 0.148399994 0.589300036
0.295799971 0.851599991 0.089300007
0.278400004 0.577600002 0.424199998
0.721599996 0.422399998 0.924199998
0.922399998 0.778400004 0.674199998
0.077600002 0.221599996 0.174199998
0.221599996 0.077600002 0.825800002
0.778400004 0.922399998 0.325800002
0.577600002 0.278400004 0.575800002
0.422399998 0.721599996 0.075800002
0.956499994 0.710900009 0.493900001
0.043499999 0.289099991 0.993900001
0.789099991 0.456499994 0.743900001
0.210900009 0.543500006 0.243900001
0.543500006 0.210900009 0.756099999
0.456499994 0.789099991 0.256099999
0.710900009 0.956499994 0.506099999
0.289099991 0.043499999 0.006099999
0.935400009 0.698800027 0.450399995
0.064599998 0.301199973 0.950399995
0.801199973 0.435400009 0.700399995
0.198800027 0.564599991 0.200399995
0.564599991 0.198800027 0.799600005
0.435400009 0.801199973 0.299600005
0.698800027 0.935400009 0.549600005
0.301199973 0.064599998 0.049600005
0.987200022 0.864099979 0.468699992
0.012800000 0.135900021 0.968699992
0.635900021 0.487199992 0.718699992
0.364099979 0.512799978 0.218699992
0.512799978 0.364099979 0.781300008
0.487199992 0.635900021 0.281300008
0.864099979 0.987200022 0.531300008
0.135900021 0.012800000 0.031300008
0.704699993 0.483900011 0.484299988
0.295300007 0.516099989 0.984300017
0.016099989 0.204699993 0.734300017
0.983900011 0.795300007 0.234299988
0.795300007 0.983900011 0.765699983
0.204699993 0.016099989 0.265700012
0.483900011 0.704699993 0.515699983
0.516099989 0.295300007 0.015700012
0.682699978 0.482199997 0.528199971
0.317300022 0.517799973 0.028199971
0.017800003 0.182699978 0.778199971
0.982200027 0.817300022 0.278199971
0.817300022 0.982200027 0.721800029
0.182699978 0.017800003 0.221800029
0.482199997 0.682699978 0.471800029
0.517799973 0.317300022 0.971800029
0.580200016 0.214000002 0.493000001
0.419799984 0.786000013 0.993000031
0.286000013 0.080200016 0.743000031
0.713999987 0.919799984 0.243000001
0.919799984 0.713999987 0.756999969
0.080200016 0.286000013 0.256999999
0.214000002 0.580200016 0.506999969
0.786000013 0.419799984 0.006999999
0.765399992 0.244000003 0.488700002
0.234600008 0.755999982 0.988700032
0.255999982 0.265399992 0.738700032
0.744000018 0.734600008 0.238700002
0.734600008 0.744000018 0.761299968
0.265399992 0.255999982 0.261299998
0.244000003 0.765399992 0.511299968
0.755999982 0.234600008 0.011299998
0.806900024 0.204899997 0.533299983
0.193099976 0.795099974 0.033299983
0.295100003 0.306900024 0.783299983
0.704900026 0.693099976 0.283299983
0.693099976 0.704900026 0.716700017
0.306900024 0.295100003 0.216700017
0.204899997 0.806900024 0.466700017
0.795099974 0.193099976 0.966700017
0.763599992 0.320300013 0.576200008
0.236400008 0.679700017 0.076200008
0.179699987 0.263599992 0.826200008
0.820299983 0.736400008 0.326200008
0.736400008 0.820299983 0.673799992
0.263599992 0.179699987 0.173799992
0.320300013 0.763599992 0.423799992
0.679700017 0.236400008 0.923799992
0.704200029 0.148399994 0.589299977
0.295799971 0.851599991 0.089299977
0.351599991 0.204200029 0.839299977
0.648400009 0.795799971 0.339299977
0.795799971 0.648400009 0.660700023
0.204200029 0.351599991 0.160700023
0.148399994 0.704200029 0.410700023
0.851599991 0.295799971 0.910700023
0.577600002 0.278400004 0.575800002
0.422399998 0.721599996 0.075800002
0.221599996 0.077600002 0.825800002
0.778400004 0.922399998 0.325800002
0.922399998 0.778400004 0.674199998
0.077600002 0.221599996 0.174199998
0.278400004 0.577600002 0.424199998
0.721599996 0.422399998 0.924199998
0.710900009 0.956499994 0.506099999
0.289099991 0.043499999 0.006099999
0.543500006 0.210900009 0.756099999
0.456499994 0.789099991 0.256099999
0.789099991 0.456499994 0.743900001
0.210900009 0.543500006 0.243900001
0.956499994 0.710900009 0.493900001
0.043499999 0.289099991 0.993900001
0.698800027 0.935400009 0.549600005
0.301199973 0.064599998 0.049600005
0.564599991 0.198800027 0.799600005
0.435400009 0.801199973 0.299600005
0.801199973 0.435400009 0.700399995
0.198800027 0.564599991 0.200399995
0.935400009 0.698800027 0.450399995
0.064599998 0.301199973 0.950399995
0.864099979 0.987200022 0.531300008
0.135900021 0.012800000 0.031300008
0.512799978 0.364099979 0.781300008
0.487199992 0.635900021 0.281300008
0.635900021 0.487199992 0.718699992
0.364099979 0.512799978 0.218699992
0.987200022 0.864099979 0.468699992
0.012800000 0.135900021 0.968699992
0.433999985 0.646000028 0.495099992
0.565999985 0.353999972 0.995100021
0.853999972 0.934000015 0.745100021
0.146000028 0.066000015 0.245099992
0.066000015 0.146000028 0.754899979
0.934000015 0.853999972 0.254900008
0.646000028 0.433999985 0.504899979
0.353999972 0.565999985 0.004900008
0.261999995 0.673799992 0.494800001
0.738000035 0.326200008 0.994799972
0.826200008 0.761999965 0.744799972
0.173799992 0.238000005 0.244800001
0.238000005 0.173799992 0.755200028
0.761999965 0.826200008 0.255199999
0.673799992 0.261999995 0.505200028
0.326200008 0.738000035 0.005199999
0.236000001 0.685000002 0.428000003
0.763999999 0.314999998 0.927999973
0.814999998 0.736000001 0.677999973
0.185000002 0.263999999 0.178000003
0.263999999 0.185000002 0.822000027
0.736000001 0.814999998 0.321999997
0.685000002 0.236000001 0.572000027
0.314999998 0.763999999 0.071999997
0.996999979 0.748000026 0.470200002
0.003000000 0.251999974 0.970200002
0.751999974 0.497000009 0.720200002
0.248000026 0.503000021 0.220200002
0.503000021 0.248000026 0.779799998
0.497000009 0.751999974 0.279799998
0.748000026 0.996999979 0.529799998
0.251999974 0.003000000 0.029799998
0.646000028 0.433999985 0.504899979
0.353999972 0.565999985 0.004899979
0.066000015 0.146000028 0.754899979
0.934000015 0.853999972 0.254899979
0.853999972 0.934000015 0.745100021
0.146000028 0.066000015 0.245100021
0.433999985 0.646000028 0.495100021
0.565999985 0.353999972 0.995100021
0.673799992 0.261999995 0.505200028
0.326200008 0.738000035 0.005200028
0.238000005 0.173799992 0.755200028
0.761999965 0.826200008 0.255200028
0.826200008 0.761999965 0.744799972
0.173799992 0.238000005 0.244799972
0.261999995 0.673799992 0.494799972
0.738000035 0.326200008 0.994799972
0.685000002 0.236000001 0.572000027
0.314999998 0.763999999 0.072000027
0.263999999 0.185000002 0.822000027
0.736000001 0.814999998 0.322000027
0.814999998 0.736000001 0.677999973
0.185000002 0.263999999 0.177999973
0.236000001 0.685000002 0.427999973
0.763999999 0.314999998 0.927999973
0.748000026 0.996999979 0.529799998
0.251999974 0.003000000 0.029799998
0.503000021 0.248000026 0.779799998
0.497000009 0.751999974 0.279799998
0.751999974 0.497000009 0.720200002
0.248000026 0.503000021 0.220200002
0.996999979 0.748000026 0.470200002
0.003000000 0.251999974 0.970200002
返回小木虫查看更多
京公网安备 11010802022153号
错误提醒：The distance between some ions is very small |
| please check the nearest neigbor list in the OUTCAR file |
| I HOPE YOU KNOW, WHAT YOU ARE DOING |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: small aliasing (wrap around) errors must be expected
FFT: planning ...( 4 )
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
WARNING: CNORMN: search vector ill defined
Error EDDDAV: Call to ZHEGV failed. Returncode = 49 2 32，
很明显，初始构型不合理
POSCAR文件有问题
嗯嗯，是里面的原子重复了，通过ms里面的make P1解决