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liumiao05

至尊木虫 (知名作家)

秦武汉风

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虫号: 697035
注册: 2009-02-05
性别: GG
专业: 无机合成和制备化学

[交流] 【求助】请教收敛的问题

我现在计算一个二元体系，分别从超胞中去掉一个A原子和B原子看看两种情况的能量变化，目的是计算形成能
INCAR如下
ISTART = 0
ICHARG = 2
ENCUT = 550
PREC = Accurate

NELM = 500
IBRION = 1
ISIF = 3
NSW = 400
POTIM = 0.2
EDIFFG = -0.01
ISMEAR = 2
SIGMA = 0.02
LREAL = Auto
ISPIN = 2
MAGMOM = 16*1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 31*0
VOSKOWN = 1
LORBIT = 11
ALGO = VeryFast
LWAVE = .F
LCHARG = .F

去掉A原子的时候没问题
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1    0.447053880819E+04 0.44705E+04 -0.21784E+05 17056 0.183E+03
RMM: 2    0.590825508748E+03 -0.38797E+04 -0.41802E+04 17056 0.398E+02
RMM: 3 -0.463947668691E+02 -0.63722E+03 -0.63238E+03 17056 0.186E+02
RMM: 4 -0.271222246642E+03 -0.22483E+03 -0.16026E+03 17056 0.131E+02
RMM: 5 -0.375769586229E+03 -0.10455E+03 -0.87642E+02 17056 0.695E+01
RMM: 6 -0.432172673781E+03 -0.56403E+02 -0.47485E+02 17056 0.697E+01
RMM: 7 -0.464987583676E+03 -0.32815E+02 -0.29976E+02 17056 0.396E+01
RMM: 8 -0.486052372326E+03 -0.21065E+02 -0.18812E+02 17056 0.424E+01
RMM: 9 -0.523856723149E+03 -0.37804E+02 -0.37086E+02 49339 0.255E+01
RMM:  10 -0.530709294943E+03 -0.68526E+01 -0.81173E+01 52473 0.767E+00
RMM:  11 -0.533977897725E+03 -0.32686E+01 -0.28620E+01 51959 0.342E+00
RMM:  12 -0.535248552905E+03 -0.12707E+01 -0.10505E+01 45944 0.182E+00 0.782E+01
RMM:  13 -0.835964754172E+03 -0.30072E+03 -0.22769E+03 45328 0.153E+02 0.158E+02
RMM:  14 -0.468205663899E+03 0.36776E+03 -0.68954E+02 34112 0.867E+01 0.461E+01
RMM:  15 -0.492243810813E+03 -0.24038E+02 -0.98075E+01 45365 0.162E+01 0.433E+01
RMM:  16 -0.500580324811E+03 -0.83365E+01 -0.65491E+01 35998 0.196E+01 0.524E+01
RMM:  17 -0.489015995713E+03 0.11564E+02 -0.31891E+01 35704 0.135E+01 0.260E+01
RMM:  18 -0.491575331497E+03 -0.25593E+01 -0.21824E+01 44403 0.708E+00 0.191E+01
RMM:  19 -0.492754886700E+03 -0.11796E+01 -0.73015E+00 41847 0.445E+00 0.121E+01
RMM:  20 -0.493096743884E+03 -0.34186E+00 -0.25124E+00 44685 0.207E+00 0.105E+01
RMM:  21 -0.493386930513E+03 -0.29019E+00 -0.10770E+00 37652 0.204E+00 0.661E+00
RMM:  22 -0.493601400651E+03 -0.21447E+00 -0.70678E-01 43034 0.125E+00 0.410E+00
RMM:  23 -0.493700031315E+03 -0.98631E-01 -0.42478E-01 36423 0.142E+00 0.180E+00
RMM:  24 -0.493723096387E+03 -0.23065E-01 -0.22316E-01 43139 0.754E-01 0.114E+00
RMM:  25 -0.493725065249E+03 -0.19689E-02 -0.54511E-02 42495 0.357E-01 0.989E-01
RMM:  26 -0.493726142453E+03 -0.10772E-02 -0.22815E-02 37299 0.311E-01 0.442E-01
RMM:  27 -0.493726769341E+03 -0.62689E-03 -0.76380E-03 38887 0.147E-01 0.207E-01
RMM:  28 -0.493727044525E+03 -0.27518E-03 -0.25899E-03 38773 0.834E-02 0.116E-01
RMM:  29 -0.493727071850E+03 -0.27325E-04 -0.38240E-04 23085 0.382E-02

这是第一个离子步的情况，后面就不贴了，能量应该在493ev的样子

去掉B原子应该差别也不大，也就是490多ev

但是现在不收敛了

   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1    0.444530422396E+04 0.44453E+04 -0.21694E+05 17056 0.183E+03
RMM: 2    0.580185388290E+03 -0.38651E+04 -0.41507E+04 17056 0.397E+02
RMM: 3 -0.476064519351E+02 -0.62779E+03 -0.62376E+03 17056 0.186E+02
RMM: 4 -0.273274515985E+03 -0.22567E+03 -0.15923E+03 17056 0.130E+02
RMM: 5 -0.377717589451E+03 -0.10444E+03 -0.87428E+02 17056 0.697E+01
RMM: 6 -0.433909452152E+03 -0.56192E+02 -0.47360E+02 17056 0.695E+01
RMM: 7 -0.466534317053E+03 -0.32625E+02 -0.29829E+02 17056 0.397E+01
RMM: 8 -0.487406863521E+03 -0.20873E+02 -0.18662E+02 17056 0.422E+01
RMM: 9 -0.524676874828E+03 -0.37270E+02 -0.36550E+02 49283 0.255E+01
RMM:  10 -0.531607342184E+03 -0.69305E+01 -0.81018E+01 52497 0.764E+00
RMM:  11 -0.534868505719E+03 -0.32612E+01 -0.28535E+01 52066 0.341E+00
RMM:  12 -0.536106181441E+03 -0.12377E+01 -0.10202E+01 45841 0.181E+00 0.479E+02
RMM:  13 -0.762407629809E+04 -0.70880E+04 -0.17487E+04 51747 0.484E+02 0.226E+02
RMM:  14 -0.130440373821E+05 -0.54200E+04 -0.12038E+04 43045 0.509E+02 0.130E+02
RMM:  15 -0.181339637235E+05 -0.50899E+04 -0.58967E+03 54837 0.286E+02 0.382E+01
RMM:  16 -0.184695614399E+05 -0.33560E+03 -0.36078E+03 56020 0.114E+02 0.507E+01
RMM:  17 -0.197713090397E+05 -0.13017E+04 -0.67889E+02 57229 0.715E+01 0.557E+01
RMM:  18 -0.206722256201E+05 -0.90092E+03 -0.84028E+02 54853 0.406E+01 0.697E+01
RMM:  19 -0.210370374034E+05 -0.36481E+03 -0.12328E+02 46240 0.634E+01 0.759E+01
RMM:  20 -0.203386611104E+05 0.69838E+03 -0.14357E+02 55568 0.200E+01 0.679E+01
RMM:  21 -0.255548524934E+05 -0.52162E+04 -0.21410E+03 60201 0.104E+02 0.137E+02
RMM:  22 -0.254777543932E+05 0.77098E+02 -0.81612E+02 54761 0.541E+01 0.142E+02
RMM:  23 -0.254799695010E+05 -0.22151E+01 -0.15884E+02 59652 0.324E+01 0.145E+02
RMM:  24 -0.257854529651E+05 -0.30548E+03 -0.23941E+02 59263 0.157E+01 0.151E+02
RMM:  25 -0.265345712620E+05 -0.74912E+03 -0.93595E+01 56105 0.316E+01 0.159E+02
RMM:  26 -0.267337554190E+05 -0.19918E+03 -0.15764E+02 58672 0.141E+01 0.163E+02
RMM:  27 -0.269222667244E+05 -0.18851E+03 -0.39573E+01 53835 0.220E+01 0.166E+02
。。。。。。。。。。。

从第12步进入自恰迭代后突然就跳了两个数量级，请问怎么调试呢
是不是要改用其它算法？
接触计算不久，以前没遇到过，请指点，谢谢。

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