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purplesdd

金虫 (正式写手)

应助: 11 (小学生)
金币: 1080.9
散金: 91
红花: 11
帖子: 733
在线: 182.1小时
虫号: 1841261
注册: 2012-05-31
性别: MM
专业: 无机材料化学

[求助] 计算NEB，看不懂输出文件，不知道怎么判断收敛到什么程度了

1日志文件中 735 F= -.18867002E+03 E0= -.18862363E+03  d E =0.753753E-07
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 -0.188670019854E+03 -0.19096E-07 -0.31321E-07  5800 0.313E-03 0.719E-04
RMM: 2 -0.188670019861E+03 -0.68430E-08 0.00000E+00    5 0.182E-03 0.572E-04
RMM: 3 -0.188670019879E+03 -0.17957E-07 0.00000E+00    5 0.188E-03 0.847E-04
RMM: 4 -0.188670019893E+03 -0.14195E-07 -0.40953E-09 21 0.251E-03 0.611E-04
RMM: 5 -0.188670019897E+03 -0.38017E-08 -0.40915E-08 130 0.332E-03
736 F= -.18867002E+03 E0= -.18862364E+03  d E =-.741711E-07
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 -0.188670019923E+03 -0.30232E-07 -0.28264E-07  5800 0.299E-03 0.657E-04
RMM: 2 -0.188670019888E+03 0.35194E-07 0.00000E+00    5 0.164E-03 0.464E-04
RMM: 3 -0.188670019864E+03 0.23829E-07 0.00000E+00    5 0.173E-03 0.799E-04
RMM: 4 -0.188670019836E+03 0.27721E-07 -0.13694E-09 11 0.246E-03 0.561E-04
RMM: 5 -0.188670019826E+03 0.10226E-07 -0.16527E-08 58 0.306E-03
dE是什么？
2此时nebef.pl得到2@node1:~//Li_storage/V2C/V2C_O/neb/200/manul_stru> nebef.pl
0       0.000000    -204.202600       0.000000
1       0.000000    -196.545400       7.657200
2       0.000000    -191.536400       12.666200
3       0.000000    -188.623600       15.579000
4       0.000000    -189.995100       14.207500
5       0.000000    -192.236500       11.966100
6       0.000000    -202.832100       1.370500 得到扩散能垒，这个能垒不随着计算而更新吗？怎么始终不变呢
3 eigenvalue-minimisations  :    5
total energy-change (2. order) : 0.2382876E-07  ( 0.0000000E+00)
number of electron    191.9999792 magnetization
augmentation part    52.9184475 magnetization

Broyden mixing:
  rms(total) = 0.79855E-04 rms(broyden)= 0.79849E-04
  rms(prec ) = 0.88593E-04
  weight for this iteration    100.00

eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA= 0.9723
  1.7297  0.2149

Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z       PSCENC =    397.72924489
  Ewald energy TEWEN  = 106046.27757511
  -1/2 Hartree DENC = -123970.12749099
  -exchange  EXHF    =       0.00000000
  -V(xc)+E(xc) XCENC  =    929.87058152
  PAW double counting =    14357.93077124 -14715.78049961
  entropy T*S EENTRO =       -0.09276815
  eigenvalues EBANDS =    -4515.27314349
  atomic energy  EATOM  =    21280.79570961
  ---------------------------------------------------
  free energy TOTEN  =    -188.67001986 eV

  energy without entropy =    -188.57725172  energy(sigma->0) =    -188.62363579
中间态的OUTCAR怎么看

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