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cenwanglai

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[交流] 【求助成功】NEB计算的一个stdout输出怎么解读?已有3人参与

放假前一天把vststool Code和vasp4.6一起编译了.在两个端点中间插入3个images.下面是中间02文件夹中的stdout,OSZICAR及INCAR.希望得到帮助.
问题:
(1)stdout中第一步后能量收敛就很快(很快到1E-7),说明什么?后面的quench提示是什么意思?
(2)OSZICAR中电子步中能量是-400多,结果出来F=-1400多.这个是输出错误吧?stdout中的离子步能量也是这样的.是不vststool与vasp编译的问题?OUTCAR中每离子步的能量与电子步收敛后的能量是相符的.
stdout:

vasp.4.6.28 25Jul05 complex
02/POSCAR found :  2 types and 55 ions
LDA part: xc-table for Ceperly-Alder, Vosko type interpolation para-ferro
00/POSCAR found :  2 types and 55 ions
04/POSCAR found :  2 types and 55 ions
POSCAR, INCAR and KPOINTS ok, starting setup
WARNING: wrap around errors must be expected
FFT: planning ...          9
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.554736476659E+04 0.55474E+04 -0.18260E+05  3200 0.138E+03
DAV: 2    0.154389023593E+04 -0.40035E+04 -0.37247E+04  3860 0.348E+02
..............................................................................................................
RMM:  31 -0.467372515298E+03 -0.41006E-03 -0.26808E-04  2111 0.242E-02 0.431E-02
RMM:  32 -0.467372569584E+03 -0.54286E-04 -0.10334E-04  1827 0.215E-02
1 F= -.14034855E+04 E0= -.14032665E+04  d E =-.140349E+04
quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.467372620179E+03 -0.46737E+03 -0.14539E-04  2198 0.171E-02 0.109E-02
RMM: 2 -0.467372627169E+03 0.69903E-05 -0.48155E-05 1624 0.143E-02 0.168E-02
RMM: 3 -0.467372628565E+03 -0.13963E-05 -0.16158E-05  1509 0.936E-03 0.156E-02
RMM: 4 -0.467372628187E+03 0.37851E-06 -0.53661E-06  1176 0.382E-03 0.389E-03
RMM: 5 -0.467372628897E+03 -0.71051E-06 -0.92475E-07 750 0.114E-03
2 F= -.14034856E+04 E0= -.14032666E+04  d E =-.140349E+04
quench:  g(F)=  0.000E+00 g(S)=  0.000E+00 dE (1.order)= 0.000E+00
bond charge predicted

OSZICAR:

   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.554736476659E+04 0.55474E+04 -0.18260E+05  3200 0.138E+03
DAV: 2    0.154389023593E+04 -0.40035E+04 -0.37247E+04  3860 0.348E+02
DAV: 3 -0.316744761608E+03 -0.18606E+04 -0.18065E+04  4256 0.194E+02
.............................................................................................
RMM:  30 -0.467372105235E+03 -0.17295E-02 -0.16898E-03  2655 0.635E-02 0.330E-02
RMM:  31 -0.467372515298E+03 -0.41006E-03 -0.26808E-04  2111 0.242E-02 0.431E-02
RMM:  32 -0.467372569584E+03 -0.54286E-04 -0.10334E-04  1827 0.215E-02
1 F= -.14034855E+04 E0= -.14032665E+04  d E =-.140349E+04
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.467372620179E+03 -0.46737E+03 -0.14539E-04  2198 0.171E-02 0.109E-02
RMM: 2 -0.467372627169E+03 -0.69903E-05 -0.48155E-05  1624 0.143E-02 0.168E-02
RMM: 3 -0.467372628565E+03 -0.13963E-05 -0.16158E-05  1509 0.936E-03 0.156E-02
RMM: 4 -0.467372628187E+03 0.37851E-06 -0.53661E-06  1176 0.382E-03 0.389E-03
RMM: 5 -0.467372628897E+03 -0.71051E-06 -0.92475E-07 750 0.114E-03
2 F= -.14034856E+04 E0= -.14032666E+04  d E =-.140349E+04
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.467372629463E+03 -0.46737E+03 -0.17888E-06  2112 0.391E-03 0.181E-03
RMM: 2 -0.467372629846E+03 -0.38340E-06 -0.27115E-09 505 0.434E-06 0.261E-03
RMM: 3 -0.467372629831E+03 0.14523E-07 0.00000E+00 504 0.000E+00 0.131E-03
RMM: 4 -0.467372629813E+03 0.18692E-07 -0.28324E-09 505 0.402E-06 0.181E-03
RMM: 5 -0.467372629420E+03 0.39265E-06 -0.48393E-07 635 0.531E-04
3 F= -.14034856E+04 E0= -.14032665E+04  d E =-.140349E+04

INCAR:

ENCUT = 480
ISTART= 0 ;ICHARG= 2
NPAR = 2
NELMIN = 5
EDIFF = 1E-4
EDIFFG = -0.05
LREAL = Auto
NSW = 60
ALGO = Fast
LPLANE = .TRUE.
NSIM = 4
GGA = 91
POTIM = 0.0
ICHAIN = 0
LCLIMB = .TRUE.
LGLOBAL = .TRUE.
MAXMOVE = 0.2
INVCURV = 0.01
IMAGES = 3
SPRING = -5
IBRION = 3
ISMEAR=0
VOSKOWN=1
#PREC=Accurate

[ Last edited by cenwanglai on 2010-7-1 at 20:45 ]

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