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刘霞57061

新虫 (小有名气)

应助: 0 (幼儿园)
金币: 953.3
帖子: 64
在线: 95.4小时
虫号: 1174956
注册: 2010-12-22
专业: 理论环境化学

[求助] VASP优Eu-COT化结构无法收敛

我的INCAR是这样的
NWRITE =    3; LPETIM=F write-flag & timer
ISTART =    0 job : 0-new  1-cont  2-samecut

ISPIN  =    2
NSW =    1000
IBRION =    2 ionic relax: 0-MD 1-quasi-New 2-CG
ISIF =    0
LCORR  =    T Harris-correction to forces
PREC =    HIGH
EDIFF  =    1.0E-4
EDIFFG =    -1.0E-2
IALGO  =    48
ISMEAR =    0
SIGMA =    0.03
NELM =    150
NGX =    58
ENCUT  =    500
MAGMOM =  16*0 16*0  1*6
LMAXMIN = 6
AMIX       =    0.01
BMIX       =    0.0001 ! almost zero, but 0 will crash some versions
AMIX_MAG    =    0.04
BMIX_MAG    =    0.0001 ! almost zero, but 0 will crash some versions

LPLANE =T

LORBIT=11

LREAL = Auto
POSAR是这样的
Elements order of POSCAR:  C H Ce
  1.00000000
   30.000000000    0.000000000    0.000000000
   0.000000000    30.000000000    0.000000000
   0.000000000    0.000000000    30.000000000
  16  16  1
seletive dynamics
catesian
19.964519011 19.568795754 19.107153146  T T T
19.969641896 18.266518373 19.659140195  T T T
19.978560589 17.737512738 20.970058116  T T T
19.982682041 18.288870869 22.272309558  T T T
19.982269659 19.599340620 22.802316548  T T T
19.982722770 20.901131467 22.250166492  T T T
19.969290407 20.879260385 19.637254548  T T T
19.978248324 21.430305700 20.939555841  T T T
24.017413701 19.568795754 19.107153146  T T T
24.012290816 18.266518373 19.659140195  T T T
24.003372123 17.737512738 20.970058116  T T T
23.999250671 18.288870869 22.272309558  T T T
23.999663053 19.599340620 22.802316548  T T T
23.999209942 20.901131467 22.250166492  T T T
24.012642305 20.879260385 19.637254548  T T T
24.003684388 21.430305700 20.939555841  T T T
20.079121697 16.646824148 20.978979200  T T T
20.084008475 19.608567834 23.892829471  T T T
20.081535358 21.678822170 23.015257458  T T T
20.078577746 22.521025389 20.928802961  T T T
20.055105603 19.558439352 18.015579313  T T T
20.081476811 17.523027825 23.049218677  T T T
23.902811015 16.646824148 20.978979200  T T T
23.897924237 19.608567834 23.892829471  T T T
23.900397354 21.678822170 23.015257458  T T T
23.903354966 22.521025389 20.928802961  T T T
23.926827109 19.558439352 18.015579313  T T T
23.900455901 17.523027825 23.049218677  T T T
20.061198019 17.488867644 18.893259862  T T T
20.060477909 21.644535380 18.858920475  T T T
23.920734693 17.488867644 18.893259862  T T T
23.921454803 21.644535380 18.858920475  T T T
21.990966356 19.584059415 20.944791002  T T T
但是计算时总是无法收敛能量有很大的波动 OSZICAR如下
   N    E                   dE          d eps    ncg    rms       rms(c)
RMM: 1    0.127622664290E+04 0.12762E+04 -0.79380E+03 192 0.299E+02
RMM: 2    0.107903486364E+04 -0.19719E+03 -0.36025E+03 192 0.876E+01
RMM: 3    0.114999035551E+04 0.70955E+02 -0.20469E+01 192 0.125E+02
RMM: 4    0.871764349801E+03 -0.27823E+03 -0.31804E+02 192 0.184E+02
RMM: 5    0.761057380480E+03 -0.11071E+03 0.28696E+03 192 0.205E+02
RMM: 6    0.432227821729E+03 -0.32883E+03 0.83412E+02 192 0.235E+02
RMM: 7    0.516001438190E+03 0.83774E+02 0.33749E+03 192 0.285E+02
RMM: 8    0.195698060039E+03 -0.32030E+03 0.42591E+01 192 0.237E+02
RMM: 9 -0.148904251756E+03 -0.34460E+03 -0.72824E+02 554 0.238E+02
RMM:  10 -0.260728374056E+03 -0.11182E+03 -0.51653E+02 563 0.159E+02
RMM:  11 -0.326509827334E+03 -0.65781E+02 -0.39673E+02 575 0.898E+01
RMM:  12 -0.349698609365E+03 -0.23189E+02 -0.17617E+02 574 0.647E+01 0.336E+01
RMM:  13 -0.366499775403E+03 -0.16801E+02 -0.12429E+02 576 0.468E+01 0.354E+01
RMM:  14 -0.378341095637E+03 -0.11841E+02 -0.74310E+01 576 0.357E+01 0.481E+01
RMM:  15 -0.379120426302E+03 -0.77933E+00 -0.43771E+01 577 0.281E+01 0.392E+01
RMM:  16 -0.374520958788E+03 0.45995E+01 -0.35293E+01 569 0.258E+01 0.345E+01
RMM:  17 -0.415933651682E+03 -0.41413E+02 -0.94876E+01 548 0.445E+01 0.631E+01
RMM:  18 -0.375798171480E+03 0.40135E+02 -0.11985E+02 548 0.392E+01 0.357E+01
RMM:  19 -0.377549570110E+03 -0.17514E+01 -0.38973E+00 525 0.162E+01 0.464E+01
RMM:  20 -0.382404907834E+03 -0.48553E+01 -0.34195E+00 555 0.891E+00 0.424E+01
RMM:  21 -0.374668516377E+03 0.77364E+01 -0.41719E+02 549 0.315E+01 0.350E+01
RMM:  22 -0.373136840987E+03 0.15317E+01 -0.18276E+02 568 0.183E+01 0.312E+01
RMM:  23 -0.371754172086E+03 0.13827E+01 -0.16937E+02 563 0.169E+01 0.293E+01
RMM:  24 -0.363477749346E+03 0.82764E+01 -0.12450E+02 561 0.170E+01 0.301E+01
RMM:  25 -0.367263473171E+03 -0.37857E+01 -0.10343E+02 560 0.326E+01 0.729E+01
RMM:  26 -0.396403572752E+03 -0.29140E+02 -0.17600E+01 552 0.224E+01 0.869E+01
RMM:  27 -0.398328259019E+03 -0.19247E+01 -0.47467E+00 549 0.176E+01 0.828E+01
RMM:  28 -0.378107141012E+03 0.20221E+02 -0.17166E+02 562 0.208E+01 0.818E+01
RMM:  29 -0.418787437569E+03 -0.40680E+02 -0.11748E+01 569 0.173E+01 0.114E+02
RMM:  30 -0.408848127400E+04 -0.36697E+04 -0.72864E+03 547 0.326E+02 0.157E+02
RMM:  31 -0.366022390924E+03 0.37225E+04 -0.62152E+02 578 0.419E+01 0.104E+02
RMM:  32 -0.370373217838E+03 -0.43508E+01 -0.34400E+01 552 0.396E+01 0.906E+01
RMM:  33 -0.411288390586E+03 -0.40915E+02 -0.33345E+01 574 0.290E+01 0.117E+02
RMM:  34 -0.422243751416E+03 -0.10955E+02 -0.18226E+01 576 0.185E+01 0.117E+02

急求各位大神指导！

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