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[求助]
IBRION=2计算得到OSZICAR中无trialstep信息
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各位，各位，我看手册上写着在用IBRION=2时，OSZICAR文件中应该包含如下信息。 trial: gam= .00000 g(F)= .152E+01 g(S)= .000E+00 ort = .000E+00 (trialstep = .82) 从trialstep可以计算optimal POTIM。但我得到的OSZICARian无trialstep信息。以下是我的OSZICAR， N E dE d eps ncg rms rms(c) DAV: 1 0.511257884633E+02 0.51126E+02 -0.31304E+03 60 0.528E+02 DAV: 2 0.599675942272E+01 -0.45129E+02 -0.44998E+02 44 0.144E+02 DAV: 3 -0.857571404597E+01 -0.14572E+02 -0.12899E+02 85 0.376E+01 DAV: 4 -0.977197515189E+01 -0.11963E+01 -0.11955E+01 50 0.104E+01 DAV: 5 -0.980999668314E+01 -0.38022E-01 -0.37997E-01 64 0.219E+00 0.633E+00 DAV: 6 -0.962892188900E+01 0.18107E+00 -0.11261E+00 47 0.988E+00 0.293E+00 DAV: 7 -0.984672605535E+01 -0.21780E+00 -0.20213E-01 47 0.441E+00 0.140E+00 DAV: 8 -0.984418653940E+01 0.25395E-02 -0.70509E-02 47 0.227E+00 0.403E-01 DAV: 9 -0.985178044371E+01 -0.75939E-02 -0.51878E-03 44 0.684E-01 0.188E-01 DAV: 10 -0.985290198221E+01 -0.11215E-02 -0.64947E-04 44 0.255E-01 0.409E-02 DAV: 11 -0.985305671628E+01 -0.15473E-03 -0.59513E-05 44 0.749E-02 0.148E-02 DAV: 12 -0.985321773708E+01 -0.16102E-03 -0.21369E-05 44 0.410E-02 0.826E-03 DAV: 13 -0.985334638166E+01 -0.12864E-03 -0.66351E-06 47 0.234E-02 0.479E-03 DAV: 14 -0.985349753088E+01 -0.15115E-03 -0.65276E-06 44 0.187E-02 0.385E-03 DAV: 15 -0.985356959919E+01 -0.72068E-04 -0.28986E-06 50 0.112E-02 1 F= -.98535696E+01 E0= -.98535696E+01 d E =-.985357E+01 mag= 2.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.959795129488E+01 0.25555E+00 -0.33357E+01 56 0.511E+01 0.216E+00 DAV: 2 -0.960636010879E+01 -0.84088E-02 -0.40066E-01 53 0.611E+00 0.832E-01 DAV: 3 -0.961826323737E+01 -0.11903E-01 -0.20515E-02 56 0.149E+00 0.339E-01 DAV: 4 -0.962142517562E+01 -0.31619E-02 -0.40810E-03 47 0.581E-01 0.122E-01 DAV: 5 -0.962268676334E+01 -0.12616E-02 -0.23704E-04 44 0.163E-01 0.602E-02 DAV: 6 -0.962308279265E+01 -0.39603E-03 -0.86007E-05 44 0.931E-02 0.130E-02 DAV: 7 -0.962320079790E+01 -0.11801E-03 -0.12932E-05 44 0.384E-02 0.596E-03 DAV: 8 -0.962330719105E+01 -0.10639E-03 -0.75236E-06 44 0.233E-02 0.397E-03 DAV: 9 -0.962342294799E+01 -0.11576E-03 -0.85755E-06 44 0.213E-02 0.224E-03 DAV: 10 -0.962347531387E+01 -0.52366E-04 -0.33167E-06 44 0.133E-02 2 F= -.96234753E+01 E0= -.96234753E+01 d E =0.230094E+00 mag= 2.0000 N E dE d eps ncg rms rms(c) DAV: 1 -0.981562773895E+01 -0.19220E+00 -0.23969E+01 56 0.443E+01 0.179E+00 DAV: 2 -0.984680871825E+01 -0.31181E-01 -0.52552E-01 53 0.609E+00 0.855E-01 DAV: 3 -0.985727206118E+01 -0.10463E-01 -0.20490E-02 56 0.135E+00 0.375E-01 DAV: 4 -0.985992879353E+01 -0.26567E-02 -0.84870E-03 44 0.762E-01 0.125E-01 DAV: 5 -0.986065820246E+01 -0.72941E-03 -0.45614E-04 47 0.227E-01 0.642E-02 DAV: 6 -0.986079766352E+01 -0.13946E-03 -0.74250E-05 44 0.959E-02 0.210E-02 DAV: 7 -0.986095064420E+01 -0.15298E-03 -0.21611E-05 44 0.539E-02 0.579E-03 DAV: 8 -0.986102996402E+01 -0.79320E-04 -0.40990E-06 47 0.190E-02 3 F= -.98610300E+01 E0= -.98610300E+01 d E =-.746036E-02 mag= 2.0000 以下是我的INCAR SYSTEM = O2 dimer in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation NSW = 5 ! 5 ionic steps IBRION = 2 ! use the conjugate gradient algorithm |
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