I don't know whether the calculation converge?

[xinhuanwen]

Dear everyone:
I encountered this situation. I don't know whether it is converged.
N E dE d eps ncg rms rms(c)
DAV: 1 0.207353377309E+04 0.20735E+04 -0.84541E+04 3564 0.973E+02
DAV: 2 -0.798473095632E+02 -0.21534E+04 -0.21012E+04 5148 0.217E+02
DAV: 3 -0.558473959992E+03 -0.47863E+03 -0.47716E+03 4212 0.109E+02
DAV: 4 -0.575238223280E+03 -0.16764E+02 -0.16663E+02 3888 0.274E+01
DAV: 5 -0.575706056710E+03 -0.46783E+00 -0.46672E+00 4536 0.433E+00 0.350E+01
RMM: 6 -0.533843863695E+03 0.41862E+02 -0.53208E+01 3514 0.124E+01 0.172E+01
RMM: 7 -0.522413698493E+03 0.11430E+02 -0.52262E+01 3676 0.120E+01 0.393E+00
RMM: 8 -0.522470436756E+03 -0.56738E-01 -0.20154E+00 4110 0.246E+00 0.300E+00
RMM: 9 -0.521995875524E+03 0.47456E+00 -0.23037E-01 4035 0.811E-01 0.144E+00
RMM: 10 -0.522113099912E+03 -0.11722E+00 -0.10507E-01 4033 0.493E-01 0.151E+00
RMM: 11 -0.521927316147E+03 0.18578E+00 -0.29071E-02 3993 0.279E-01 0.749E-01
RMM: 12 -0.522009544542E+03 -0.82228E-01 -0.19257E-02 4036 0.194E-01 0.120E+00
RMM: 13 -0.521941451056E+03 0.68093E-01 -0.82524E-03 3915 0.137E-01 0.841E-01
RMM: 14 -0.521990206703E+03 -0.48756E-01 -0.37252E-03 3772 0.109E-01 0.105E+00
RMM: 15 -0.521949552027E+03 0.40655E-01 -0.87736E-03 3583 0.147E-01 0.702E-01
RMM: 16 -0.521964436724E+03 -0.14885E-01 -0.26735E-03 3820 0.749E-02 0.773E-01
RMM: 17 -0.521969924474E+03 -0.54877E-02 -0.13995E-03 3832 0.712E-02 0.717E-01
RMM: 18 -0.521999928605E+03 -0.30004E-01 -0.11457E-03 3811 0.649E-02 0.849E-01
RMM: 19 -0.521996869549E+03 0.30591E-02 -0.49364E-04 3874 0.521E-02 0.778E-01
RMM: 20 -0.521992378406E+03 0.44911E-02 -0.37858E-04 3929 0.284E-02 0.698E-01
RMM: 21 -0.522002006241E+03 -0.96278E-02 -0.37604E-04 4040 0.267E-02 0.786E-01
RMM: 22 -0.521998356116E+03 0.36501E-02 -0.27050E-04 3755 0.521E-02 0.733E-01
RMM: 23 -0.521995499708E+03 0.28564E-02 -0.88317E-05 3996 0.171E-02 0.685E-01
RMM: 24 -0.521995626811E+03 -0.12710E-03 -0.23764E-05 3987 0.696E-03 0.678E-01
RMM: 25 -0.521997036122E+03 -0.14093E-02 -0.15668E-04 3539 0.470E-02 0.705E-01
RMM: 26 -0.521996603332E+03 0.43279E-03 -0.24577E-05 3724 0.133E-02 0.704E-01
RMM: 27 -0.521996976309E+03 -0.37298E-03 -0.14075E-04 3472 0.461E-02 0.324E-01
RMM: 28 -0.521997100859E+03 -0.12455E-03 -0.23034E-06 3079 0.496E-03 0.369E-01
RMM: 29 -0.521997075225E+03 0.25634E-04 -0.16154E-06 2759 0.225E-03 0.383E-01
RMM: 30 -0.521997320131E+03 -0.24491E-03 -0.58390E-05 3294 0.291E-02 0.493E-01
RMM: 31 -0.521997048639E+03 0.27149E-03 -0.54639E-05 3264 0.281E-02 0.425E-02
RMM: 32 -0.521997162055E+03 -0.11342E-03 -0.26220E-05 3422 0.150E-02 0.695E-01
RMM: 33 -0.521996135621E+03 0.10264E-02 -0.44143E-05 3245 0.229E-02 0.670E-01
RMM: 34 -0.521997095227E+03 -0.95961E-03 -0.12772E-04 3454 0.432E-02 0.376E-01
RMM: 35 -0.521997390384E+03 -0.29516E-03 -0.65405E-05 3220 0.301E-02 0.548E-01
RMM: 36 -0.521996770218E+03 0.62017E-03 -0.60487E-05 3294 0.285E-02 0.691E-01
RMM: 37 -0.521996943809E+03 -0.17359E-03 -0.10325E-04 3294 0.389E-02 0.977E-02
RMM: 38 -0.521997380599E+03 -0.43679E-03 -0.36136E-05 3093 0.208E-02 0.229E-01
RMM: 39 -0.521997311912E+03 0.68687E-04 -0.78831E-06 2793 0.852E-03 0.371E-01
RMM: 40 -0.521996621379E+03 0.69053E-03 -0.36215E-05 3115 0.225E-02 0.666E-01
RMM: 41 -0.521997025748E+03 -0.40437E-03 -0.79768E-05 3276 0.339E-02 0.494E-01
RMM: 42 -0.521997300640E+03 -0.27489E-03 -0.87347E-05 3268 0.353E-02 0.512E-01
RMM: 43 -0.521997168893E+03 0.13175E-03 -0.63856E-05 3172 0.299E-02 0.340E-01
RMM: 44 -0.521997377672E+03 -0.20878E-03 -0.49354E-05 3138 0.261E-02 0.481E-01
RMM: 45 -0.521997167045E+03 0.21063E-03 -0.48326E-05 3112 0.260E-02 0.364E-01
RMM: 46 -0.521996635487E+03 0.53156E-03 -0.51788E-05 3138 0.268E-02 0.658E-01
RMM: 47 -0.521996307838E+03 0.32765E-03 -0.72759E-05 3256 0.320E-02 0.656E-01
RMM: 48 -0.521997028241E+03 -0.72040E-03 -0.11211E-04 3414 0.403E-02 0.211E-01
RMM: 49 -0.521997363157E+03 -0.33492E-03 -0.42913E-05 3170 0.234E-02 0.256E-01
RMM: 50 -0.521997402568E+03 -0.39411E-04 -0.13552E-05 2759 0.130E-02 0.551E-01
RMM: 51 -0.521997067198E+03 0.33537E-03 -0.55748E-05 3118 0.278E-02 0.257E-01
RMM: 52 -0.521997430897E+03 -0.36370E-03 -0.44905E-05 3101 0.249E-02 0.526E-01
RMM: 53 -0.521997113033E+03 0.31786E-03 -0.43360E-05 3059 0.242E-02 0.395E-01
RMM: 54 -0.521997338893E+03 -0.22586E-03 -0.60939E-05 3109 0.292E-02 0.489E-01
RMM: 55 -0.521997181007E+03 0.15789E-03 -0.53489E-05 3095 0.273E-02 0.404E-01
RMM: 56 -0.521997280834E+03 -0.99827E-04 -0.55419E-05 3099 0.278E-02 0.408E-01
RMM: 57 -0.521997236907E+03 0.43927E-04 -0.45861E-05 3046 0.252E-02 0.375E-01
RMM: 58 -0.521997273640E+03 -0.36733E-04 -0.44288E-05 3041 0.247E-02 0.382E-01
RMM: 59 -0.521997217491E+03 0.56149E-04 -0.41732E-05 3021 0.240E-02 0.238E-01
RMM: 60 -0.521997293192E+03 -0.75701E-04 -0.28317E-05 2930 0.193E-02 0.771E-02
RMM: 61 -0.521996689842E+03 0.60335E-03 -0.72282E-06 2746 0.860E-03 0.641E-01
RMM: 62 -0.521996550267E+03 0.13958E-03 -0.43595E-05 3173 0.232E-02 0.688E-01
RMM: 63 -0.521997075955E+03 -0.52569E-03 -0.12080E-04 3342 0.423E-02 0.537E-01
RMM: 64 -0.521996849445E+03 0.22651E-03 -0.28811E-06 2760 0.474E-03 0.161E-01
RMM: 65 -0.521997364192E+03 -0.51475E-03 -0.46535E-05 3071 0.242E-02 0.174E-01
RMM: 66 -0.521997291689E+03 0.72502E-04 -0.45627E-06 2749 0.754E-03 0.522E-02
RMM: 67 -0.521997364993E+03 -0.73304E-04 -0.57564E-06 2542 0.761E-03 0.199E-01
RMM: 68 -0.521997276874E+03 0.88119E-04 -0.63637E-06 2743 0.874E-03 0.105E-01
RMM: 69 -0.521997299412E+03 -0.22538E-04 -0.81888E-07 2604 0.272E-03 0.774E-02
RMM: 70 -0.521997350865E+03 -0.51453E-04 -0.52356E-06 2530 0.815E-03 0.167E-01
RMM: 71 -0.521997290359E+03 0.60506E-04 -0.37388E-06 2659 0.638E-03 0.160E-01
RMM: 72 -0.521997313698E+03 -0.23340E-04 -0.10862E-05 2601 0.121E-02 0.132E-01
RMM: 73 -0.521997292064E+03 0.21634E-04 -0.48592E-07 2267 0.239E-03 0.128E-01
RMM: 74 -0.521997295026E+03 -0.29613E-05 -0.14357E-06 2638 0.189E-03 0.140E-01
RMM: 75 -0.521997348549E+03 -0.53523E-04 -0.12542E-05 3113 0.113E-02 0.195E-01
RMM: 76 -0.521997281620E+03 0.66929E-04 -0.10362E-05 2746 0.113E-02 0.141E-01
RMM: 77 -0.521997281428E+03 0.19216E-06 -0.12850E-06 2658 0.192E-03
1 F= -.52199728E+03 E0= -.52199728E+03 d E =0.000000E+00


I have set the tag EDIFF=1E-6, so Vasp stopped when the |dE| and |d eps| reach 1E-6 simultaneously. However, dE is not always negativevalue and not reach 1E-6 decreasingly, but vibrate between netative and positive value. I don't know whether the relults are corrected and trustworthy.

[admin]

the energies of the electronic steps may oscillate slightly during the scf procedure, however the convergence of your charge densities is rather bad.
please consider to modify your mixing parameters