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bjmaowei25

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虫号: 1531554
注册: 2011-12-10
性别: GG
专业: 结构陶瓷

[求助] 收敛精度

设置运行的NSW=1000, 可运行60步后自动停止，并告诉精度到达要求，但明显dE 很大没收敛，求
大家的点评，谢谢！
INCAR

SYSTEM = M2O3
ENCUT = 500
ISTART = 0
ICHARG = 2
ISMEAR = 1
PREC    = M
EDIFF = 1E-3
NSW    = 1000
ISIF    = 2
IBRION = 2
IALGO = 48
ALGO    = very fast
POTIM = 0.1
LREAL = Auto

OSZICAR
N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1    0.923112380146E+03 0.92311E+03 -0.50333E+04 74 0.357E+03
RMM: 2    0.175369114913E+03 -0.74774E+03 -0.10738E+04 74 0.394E+02
RMM: 3    0.174267355228E+03 -0.11018E+01 -0.15431E+03 74 0.342E+02
RMM: 4 -0.542524666320E+01 -0.17969E+03 -0.86607E+02 74 0.123E+02
RMM: 5 -0.373367180864E+02 -0.31911E+02 -0.29624E+02 74 0.151E+02
RMM: 6 -0.677436920725E+02 -0.30407E+02 -0.17804E+02 74 0.658E+01
RMM: 7 -0.800862495786E+02 -0.12343E+02 -0.74106E+01 74 0.524E+01
RMM: 8 -0.882359395166E+02 -0.81497E+01 -0.51421E+01 74 0.285E+01
RMM: 9 -0.955797020611E+02 -0.73438E+01 -0.58969E+01 248 0.225E+01
RMM:  10 -0.963124520811E+02 -0.73275E+00 -0.92937E+00 283 0.642E+00
RMM:  11 -0.964586535670E+02 -0.14620E+00 -0.14783E+00 277 0.327E+00
RMM:  12 -0.965482989444E+02 -0.89645E-01 -0.90834E-01 280 0.220E+00 0.216E+01
RMM:  13 -0.990880302596E+02 -0.25397E+01 -0.72834E+01 212 0.238E+01 0.466E+01
RMM:  14 -0.988030396415E+02 0.28499E+00 -0.71966E+01 192 0.442E+01 0.294E+01
RMM:  15 -0.901814394107E+02 0.86216E+01 -0.84060E+00 205 0.176E+01 0.184E+01
RMM:  16 -0.885813824920E+02 0.16001E+01 -0.98976E-01 235 0.470E+00 0.134E+01
RMM:  17 -0.906172378817E+02 -0.20359E+01 -0.11675E+00 233 0.458E+00 0.146E+01
RMM:  18 -0.916309571854E+02 -0.10137E+01 -0.14801E+00 211 0.617E+00 0.991E+00
RMM:  19 -0.889660004866E+02 0.26650E+01 -0.57077E+00 192 0.128E+01 0.581E+00
RMM:  20 -0.887204715274E+02 0.24553E+00 -0.11635E+00 211 0.564E+00 0.551E+00
RMM:  21 -0.864728355587E+02 0.22476E+01 -0.50053E-01 194 0.416E+00 0.479E+00
RMM:  22 -0.881407375740E+02 -0.16679E+01 -0.49187E-01 199 0.354E+00 0.315E+00
RMM:  23 -0.870375191558E+02 0.11032E+01 -0.34042E-01 159 0.352E+00 0.548E+00
RMM:  24 -0.900241807071E+02 -0.29867E+01 -0.71858E-01 153 0.443E+00 0.335E+00
RMM:  25 -0.871196437618E+02 0.29045E+01 -0.48867E-01 173 0.412E+00 0.515E+00
RMM:  26 -0.904592699743E+02 -0.33396E+01 -0.74835E-01 160 0.450E+00 0.380E+00
RMM:  27 -0.872593727356E+02 0.31999E+01 -0.52872E-01 159 0.449E+00 0.491E+00
RMM:  28 -0.908610841605E+02 -0.36017E+01 -0.67250E-01 155 0.461E+00 0.423E+00
RMM:  29 -0.876984696886E+02 0.31626E+01 -0.63891E-01 152 0.492E+00 0.464E+00
RMM:  30 -0.909369033777E+02 -0.32384E+01 -0.69348E-01 147 0.468E+00 0.460E+00
RMM:  31 -0.881459421380E+02 0.27910E+01 -0.85276E-01 150 0.536E+00 0.423E+00
RMM:  32 -0.906263470891E+02 -0.24804E+01 -0.68250E-01 148 0.472E+00 0.483E+00
RMM:  33 -0.884082531914E+02 0.22181E+01 -0.88297E-01 149 0.547E+00 0.392E+00
RMM:  34 -0.903375932469E+02 -0.19293E+01 -0.66028E-01 145 0.466E+00 0.494E+00
RMM:  35 -0.885481926372E+02 0.17894E+01 -0.89977E-01 148 0.547E+00 0.373E+00
RMM:  36 -0.901607324062E+02 -0.16125E+01 -0.67139E-01 145 0.464E+00 0.500E+00
RMM:  37 -0.886275118245E+02 0.15332E+01 -0.94080E-01 148 0.547E+00 0.362E+00
RMM:  38 -0.900544748007E+02 -0.14270E+01 -0.69192E-01 145 0.464E+00 0.503E+00
RMM:  39 -0.886695168003E+02 0.13850E+01 -0.94613E-01 149 0.549E+00 0.355E+00
RMM:  40 -0.899878387757E+02 -0.13183E+01 -0.68633E-01 146 0.463E+00 0.505E+00
RMM:  41 -0.886901460457E+02 0.12977E+01 -0.94424E-01 145 0.547E+00 0.350E+00
RMM:  42 -0.899453742520E+02 -0.12552E+01 -0.68720E-01 145 0.464E+00 0.507E+00
RMM:  43 -0.887034990119E+02 0.12419E+01 -0.95275E-01 145 0.545E+00 0.346E+00
RMM:  44 -0.899179872721E+02 -0.12145E+01 -0.69601E-01 147 0.464E+00 0.510E+00
RMM:  45 -0.887090983630E+02 0.12089E+01 -0.94088E-01 142 0.547E+00 0.342E+00
RMM:  46 -0.898958996580E+02 -0.11868E+01 -0.68101E-01 147 0.462E+00 0.512E+00
RMM:  47 -0.887119752044E+02 0.11839E+01 -0.93817E-01 142 0.543E+00 0.337E+00
RMM:  48 -0.898810921160E+02 -0.11691E+01 -0.68506E-01 149 0.464E+00 0.515E+00
RMM:  49 -0.887149032964E+02 0.11662E+01 -0.94807E-01 141 0.545E+00 0.333E+00
RMM:  50 -0.898688771465E+02 -0.11540E+01 -0.69777E-01 146 0.462E+00 0.518E+00
RMM:  51 -0.887154505611E+02 0.11534E+01 -0.94228E-01 141 0.544E+00 0.329E+00
RMM:  52 -0.898563194566E+02 -0.11409E+01 -0.68267E-01 151 0.464E+00 0.521E+00
RMM:  53 -0.887138792528E+02 0.11424E+01 -0.93836E-01 140 0.544E+00 0.324E+00
RMM:  54 -0.898450068695E+02 -0.11311E+01 -0.68500E-01 146 0.462E+00 0.524E+00
RMM:  55 -0.887150853364E+02 0.11299E+01 -0.95461E-01 140 0.543E+00 0.319E+00
RMM:  56 -0.898350463963E+02 -0.11200E+01 -0.69105E-01 148 0.462E+00 0.527E+00
RMM:  57 -0.887128917073E+02 0.11222E+01 -0.94546E-01 141 0.545E+00 0.314E+00
RMM:  58 -0.898213736552E+02 -0.11085E+01 -0.66544E-01 147 0.462E+00 0.529E+00
RMM:  59 -0.887064903571E+02 0.11149E+01 -0.93655E-01 142 0.542E+00 0.312E+00
RMM:  60 -0.898133215169E+02 -0.11068E+01 -0.66742E-01 148 0.459E+00
1 F= -.89813322E+02 E0= -.89816821E+02  d E =-.898133E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.144E-58 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.100E-09
reached required accuracy - stopping structural energy minimisation
writing wavefunctions

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