结构优化的*.logfile

下面列出的是一个完整的结构优化的*.logfile。建议阅读本文之前,先阅读单点计算的*.logfile读法

*.logfile先显示了原子计算的内容。本例中分子是<chem>Ni(CO)4</chem>,因此包括3种元素,所以分别计算了三个原子的电子结构。首先计算了O原子:

<Nov26-2016> <11:09:54>  ADF 2016  RunTime: Nov26-2016 11:09:54  Nodes: 1  Procs: 1
<Nov26-2016> <11:09:54>  Oxygen (DZP)
<Nov26-2016> <11:09:54>  RunType   : CREATE
<Nov26-2016> <11:09:54>  Net Charge: 0 (Nuclei minus Electrons)
<Nov26-2016> <11:09:54>  Symmetry  : ATOM
 Coordinates
   Atom         X           Y           Z   (Angstrom)
   1.O         0.000000    0.000000    0.000000
<Nov26-2016> <11:09:54>  >>>> CORORT
<Nov26-2016> <11:09:54>  >>>> FITINT
<Nov26-2016> <11:09:54>  >>>> CLSMAT
<Nov26-2016> <11:09:54>  >>>> ORTHON
<Nov26-2016> <11:09:54>  >>>> GENPT
<Nov26-2016> <11:09:54>  Block Length=  68
<Nov26-2016> <11:09:54>  >>>> PTBAS
<Nov26-2016> <11:09:54>  >>>> CYCLE
<Nov26-2016> <11:09:54>              |Error|         MaxErr       Wt(A-DIIS)
<Nov26-2016> <11:09:54>      1      0.00000000      0.00000000
<Nov26-2016> <11:09:54>      2      5.97287648      4.41195012
<Nov26-2016> <11:09:54>      3      2.73516142      1.93316051    100.0
<Nov26-2016> <11:09:54>      4      0.87749677      0.49760612    100.0
<Nov26-2016> <11:09:54>      5      0.84977026      0.51295599    100.0
<Nov26-2016> <11:09:54>      6      0.03467961      0.01927680     18.5
<Nov26-2016> <11:09:54>      7      0.00792180      0.00470751      3.7
<Nov26-2016> <11:09:54>      8      0.00032803      0.00020266      0.0
<Nov26-2016> <11:09:54>      9      0.00000316      0.00000196      0.0
<Nov26-2016> <11:09:54>     10      0.00000002      0.00000001      0.0
<Nov26-2016> <11:09:54>     11      0.00000000      0.00000000      0.0
<Nov26-2016> <11:09:54>  SCF converged
<Nov26-2016> <11:09:54>     12      0.00000000      0.00000000      0.0
<Nov26-2016> <11:09:54>   Solutions with partially occupied orbitals may not be
<Nov26-2016> <11:09:54>   lowest in energy. You might consider lowering the
<Nov26-2016> <11:09:54>   symmetry in the input and explicitly specifying integer
<Nov26-2016> <11:09:54>   occupations. In that case always check that you obtain
<Nov26-2016> <11:09:54>   an aufbau solution.
<Nov26-2016> <11:09:54>  >>>> POPAN
<Nov26-2016> <11:09:54>  >>>> DEBYE
<Nov26-2016> <11:09:54>  NORMAL TERMINATION
<Nov26-2016> <11:09:54>  END

然后计算了C原子:

<Nov26-2016> <11:09:54>  ADF 2016  RunTime: Nov26-2016 11:09:54  Nodes: 1  Procs: 1
<Nov26-2016> <11:09:54>  Carbon (DZP)
<Nov26-2016> <11:09:54>  RunType   : CREATE
<Nov26-2016> <11:09:54>  Net Charge: 0 (Nuclei minus Electrons)
<Nov26-2016> <11:09:54>  Symmetry  : ATOM
 Coordinates
   Atom         X           Y           Z   (Angstrom)
   1.C         0.000000    0.000000    0.000000
<Nov26-2016> <11:09:54>  >>>> CORORT
<Nov26-2016> <11:09:54>  >>>> FITINT
<Nov26-2016> <11:09:54>  >>>> CLSMAT
<Nov26-2016> <11:09:54>  >>>> ORTHON
<Nov26-2016> <11:09:54>  >>>> GENPT
<Nov26-2016> <11:09:54>  Block Length=  72
<Nov26-2016> <11:09:54>  >>>> PTBAS
<Nov26-2016> <11:09:54>  >>>> CYCLE
<Nov26-2016> <11:09:55>              |Error|         MaxErr       Wt(A-DIIS)
<Nov26-2016> <11:09:55>      1      0.00000000      0.00000000
<Nov26-2016> <11:09:55>      2      3.72311567      2.80218102
<Nov26-2016> <11:09:55>      3      0.99266752      0.85389806    100.0
<Nov26-2016> <11:09:55>      4      0.54420317      0.42108263    100.0
<Nov26-2016> <11:09:55>      5      0.18845184      0.15312035    100.0
<Nov26-2016> <11:09:55>      6      0.12613340      0.09938771     99.4
<Nov26-2016> <11:09:55>      7      0.02987776      0.02387675     23.1
<Nov26-2016> <11:09:55>      8      0.00477997      0.00379979      2.8
<Nov26-2016> <11:09:55>      9      0.00010107      0.00008052      0.0
<Nov26-2016> <11:09:55>     10      0.00000015      0.00000012      0.0
<Nov26-2016> <11:09:55>     11      0.00000000      0.00000000      0.0
<Nov26-2016> <11:09:55>  SCF converged
<Nov26-2016> <11:09:55>     12      0.00000000      0.00000000      0.0
<Nov26-2016> <11:09:55>   Solutions with partially occupied orbitals may not be
<Nov26-2016> <11:09:55>   lowest in energy. You might consider lowering the
<Nov26-2016> <11:09:55>   symmetry in the input and explicitly specifying integer
<Nov26-2016> <11:09:55>   occupations. In that case always check that you obtain
<Nov26-2016> <11:09:55>   an aufbau solution.
<Nov26-2016> <11:09:55>  >>>> POPAN
<Nov26-2016> <11:09:55>  >>>> DEBYE
<Nov26-2016> <11:09:55>  NORMAL TERMINATION
<Nov26-2016> <11:09:55>  END

然后是Ni原子:

<Nov26-2016> <11:09:55>  ADF 2016  RunTime: Nov26-2016 11:09:55  Nodes: 1  Procs: 1
<Nov26-2016> <11:09:55>  Nickel (TZP, 3p frozen)
<Nov26-2016> <11:09:55>  RunType   : CREATE
<Nov26-2016> <11:09:55>  Net Charge: 0 (Nuclei minus Electrons)
<Nov26-2016> <11:09:55>  Symmetry  : ATOM
 Coordinates
   Atom         X           Y           Z   (Angstrom)
   1.Ni        0.000000    0.000000    0.000000
<Nov26-2016> <11:09:55>  >>>> CORORT
<Nov26-2016> <11:09:55>  >>>> FITINT
<Nov26-2016> <11:09:55>  >>>> CLSMAT
<Nov26-2016> <11:09:55>  >>>> ORTHON
<Nov26-2016> <11:09:55>  >>>> GENPT
<Nov26-2016> <11:09:55>  Block Length=  85
<Nov26-2016> <11:09:55>  >>>> PTBAS
<Nov26-2016> <11:09:55>  >>>> CYCLE
<Nov26-2016> <11:09:55>              |Error|         MaxErr       Wt(A-DIIS)
<Nov26-2016> <11:09:55>      1      0.00000000      0.00000000
<Nov26-2016> <11:09:55>      2     11.38265749      3.60913013    100.0
<Nov26-2016> <11:09:55>      3      3.82374068      1.61842261    100.0
<Nov26-2016> <11:09:55>      4      3.99425300      1.48828053    100.0
<Nov26-2016> <11:09:55>      5      0.09410902      0.04135985     40.8
<Nov26-2016> <11:09:55>      6      0.10344725      0.04515745     40.8
<Nov26-2016> <11:09:55>      7      0.00185021      0.00081404      0.0
<Nov26-2016> <11:09:55>      8      0.00007494      0.00003291      0.0
<Nov26-2016> <11:09:55>      9      0.00000150      0.00000066      0.0
<Nov26-2016> <11:09:55>     10      0.00000000      0.00000000      0.0
<Nov26-2016> <11:09:55>  SCF converged
<Nov26-2016> <11:09:55>     11      0.00000000      0.00000000      0.0
<Nov26-2016> <11:09:55>   Solutions with partially occupied orbitals may not be
<Nov26-2016> <11:09:55>   lowest in energy. You might consider lowering the
<Nov26-2016> <11:09:55>   symmetry in the input and explicitly specifying integer
<Nov26-2016> <11:09:55>   occupations. In that case always check that you obtain
<Nov26-2016> <11:09:55>   an aufbau solution.
<Nov26-2016> <11:09:55>  >>>> POPAN
<Nov26-2016> <11:09:55>  >>>> DEBYE
<Nov26-2016> <11:09:55>  NORMAL TERMINATION
<Nov26-2016> <11:09:55>  END

原子计算完毕,开始计算分子,首先对初始结构进行自洽迭代:

<Nov26-2016> <11:09:57>  ADF 2016  RunTime: Nov26-2016 11:09:57  Nodes: 1  Procs: 2
<Nov26-2016> <11:09:57>  *** (NO TITLE) ***
<Nov26-2016> <11:09:57>  RunType   : GEOMETRY OPTIMIZATION
<Nov26-2016> <11:09:57>  Net Charge: 0 (Nuclei minus Electrons)
<Nov26-2016> <11:09:57>  Symmetry  : D(4H)
<Nov26-2016> <11:09:57>  key DEPENDENCY set
<Nov26-2016> <11:09:57>  >>>> FRAGM
 Coordinates in Geometry Cycle 1
   Atom         X           Y           Z   (Angstrom)
   1.Ni        0.000000    0.000000    0.000000
   2.C         1.353416    1.353416    0.000000
   3.O         2.164828    2.164828    0.000000
   4.C         1.353416   -1.353416    0.000000
   5.O         2.164828   -2.164828    0.000000
   6.C        -1.353416   -1.353416    0.000000
   7.O        -2.164828   -2.164828    0.000000
   8.C        -1.353416    1.353416    0.000000
   9.O        -2.164828    2.164828    0.000000
<Nov26-2016> <11:09:57>  >>>> CORORT
<Nov26-2016> <11:09:57>  >>>> FITINT
<Nov26-2016> <11:09:57>  >>>> CLSMAT
<Nov26-2016> <11:09:57>  >>>> ORTHON
<Nov26-2016> <11:09:57>  >>>> GENPT
<Nov26-2016> <11:09:57>  Block Length= 126
<Nov26-2016> <11:09:57>  >>>> PTBAS
<Nov26-2016> <11:09:57>  FITFIT
<Nov26-2016> <11:09:57>  AOAOFIT
<Nov26-2016> <11:09:57>         atoms:    1 -     9
<Nov26-2016> <11:10:01>  >>>> CYCLE
<Nov26-2016> <11:10:02>              |Error|         MaxErr       Wt(A-DIIS)
<Nov26-2016> <11:10:02>      1      5.97517420      1.81036010
<Nov26-2016> <11:10:03>      2      3.62744039      1.17485455    100.0
<Nov26-2016> <11:10:04>      3      2.76922273      0.91655361    100.0
<Nov26-2016> <11:10:05>      4      1.84333863      0.49473033    100.0
<Nov26-2016> <11:10:06>      5      1.05156319      0.20292490    100.0
<Nov26-2016> <11:10:06>      6      1.63682054      0.41997368    100.0
<Nov26-2016> <11:10:07>      7      0.95931470      0.27129896    100.0
<Nov26-2016> <11:10:08>      8      1.48753076      0.42624503    100.0
<Nov26-2016> <11:10:09>      9      0.60522786      0.14969153    100.0
<Nov26-2016> <11:10:10>     10      0.27007810      0.07392122     73.7
<Nov26-2016> <11:10:10>     11      0.24053846      0.05870729     58.3
<Nov26-2016> <11:10:11>     12      0.09936715      0.02237521     21.6
<Nov26-2016> <11:10:12>     13      0.06350997      0.01610614     15.3
<Nov26-2016> <11:10:13>     14      0.00468685      0.00148096      0.5
<Nov26-2016> <11:10:14>     15      0.00030380      0.00007585      0.0
<Nov26-2016> <11:10:15>     16      0.00015160      0.00004088      0.0
<Nov26-2016> <11:10:15>     17      0.00001148      0.00000388      0.0
<Nov26-2016> <11:10:16>     18      0.00000055      0.00000012      0.0
<Nov26-2016> <11:10:16>  SCF converged
<Nov26-2016> <11:10:17>     19      0.00000009      0.00000002      0.0
<Nov26-2016> <11:10:18>  >>>> TOTEN
<Nov26-2016> <11:10:20>  >>>> POPAN
<Nov26-2016> <11:10:20>  >>>> DEBYE
<Nov26-2016> <11:10:20>  GRADFITFIT
<Nov26-2016> <11:10:20>  GRADAOAOFIT
<Nov26-2016> <11:10:20>         atoms:    1 -     9

自洽迭代完毕,计算能量梯度,用于猜测结构如何变化,能量可以更低:

<Nov26-2016> <11:10:38>  >>>> ENGRAD

能量梯度计算完毕。下面列出当前的能量、相对于上一轮迭代的能量变化量等信息:

<Nov26-2016> <11:10:40>  current energy                               -2.77525481 Hartree
<Nov26-2016> <11:10:40>  energy change                      -2.77525481     0.00100000    F
<Nov26-2016> <11:10:40>  constrained gradient max            0.02021874     0.00100000    F
<Nov26-2016> <11:10:40>  constrained gradient rms            0.01168087     0.00066667    F
<Nov26-2016> <11:10:40>  gradient max                        0.02021874
<Nov26-2016> <11:10:40>  gradient rms                        0.01168087
<Nov26-2016> <11:10:40>  cart. step max                      0.02310782     0.01000000    F
<Nov26-2016> <11:10:40>  cart. step rms                      0.01632873     0.00666667    F

上面有五行,尾部有字母F(F表示False,也就是没有达标的意思;T表示True,表示达标了,满足了阈值要求),表示判断结构优化是否收敛的五条判据,分别是: 总能量的变化量是否足够小了(小于0.001)? 能量梯度(因为有N个自由度,所以有N个能量梯度,这里列出的是N个当中的)最大值是否足够小了(小于0.001)? 能量梯度的均值是否足够小了(小于0.00066667)? 结构变化量(因为有N个自由度,所以有N个变化量,这里列出的是N个当中的)最大值是否足够小了(小于0.01埃)? 结构变化量的均值是否足够小了(小于0.0066667埃)? 五条判据中,第二条是最关键的一条。对于特别难以收敛的体系,用户可以酌情放宽条件,例如没有达到0.001,比如达到0.003,也可以接受。

根据前面计算得到的能量梯度信息,程序猜测出一个能量大概率来说更低的结构,并重复前面的分子自洽迭代、求梯度等等不断重复,直到五个判据都变成T:

 Coordinates in Geometry Cycle 2
   Atom         X           Y           Z   (Angstrom)
   1.Ni        0.000000    0.000000    0.000000
   2.C         1.334287    1.334287    0.000000
   3.O         2.141721    2.141721    0.000000
   4.C         1.334287   -1.334287    0.000000
   5.O         2.141721   -2.141721    0.000000
   6.C        -1.334287   -1.334287    0.000000
   7.O        -2.141721   -2.141721    0.000000
   8.C        -1.334287    1.334287    0.000000
   9.O        -2.141721    2.141721    0.000000
<Nov26-2016> <11:10:40>  >>>> CORORT
<Nov26-2016> <11:10:40>  >>>> FITINT
<Nov26-2016> <11:10:40>  >>>> CLSMAT
<Nov26-2016> <11:10:40>  >>>> ORTHON
<Nov26-2016> <11:10:40>  >>>> GENPT
<Nov26-2016> <11:10:40>  Block Length= 126
<Nov26-2016> <11:10:40>  >>>> PTBAS
<Nov26-2016> <11:10:40>  FITFIT
<Nov26-2016> <11:10:40>  AOAOFIT
<Nov26-2016> <11:10:40>         atoms:    1 -     9
<Nov26-2016> <11:10:44>  >>>> CYCLE
<Nov26-2016> <11:10:45>              |Error|         MaxErr       Wt(A-DIIS)
<Nov26-2016> <11:10:45>      1      0.06333862      0.01643119
<Nov26-2016> <11:10:46>      2      0.04894221      0.01323689    100.0
<Nov26-2016> <11:10:47>      3      0.01502249      0.00434879    100.0
<Nov26-2016> <11:10:48>      4      0.04787957      0.01406178    100.0
<Nov26-2016> <11:10:49>      5      0.00826888      0.00194933      1.0
<Nov26-2016> <11:10:49>      6      0.00070964      0.00018486      0.0
<Nov26-2016> <11:10:50>      7      0.00068298      0.00026496      0.0
<Nov26-2016> <11:10:51>      8      0.00013737      0.00003796      0.0
<Nov26-2016> <11:10:52>      9      0.00000472      0.00000105      0.0
<Nov26-2016> <11:10:53>     10      0.00000090      0.00000025      0.0
<Nov26-2016> <11:10:53>  SCF converged
<Nov26-2016> <11:10:54>     11      0.00000026      0.00000008      0.0
<Nov26-2016> <11:10:54>  >>>> TOTEN
<Nov26-2016> <11:10:56>  >>>> POPAN
<Nov26-2016> <11:10:56>  >>>> DEBYE
<Nov26-2016> <11:10:56>  GRADFITFIT
<Nov26-2016> <11:10:56>  GRADAOAOFIT
<Nov26-2016> <11:10:56>         atoms:    1 -     9
<Nov26-2016> <11:11:15>  >>>> ENGRAD
<Nov26-2016> <11:11:16>  current energy                               -2.77907326 Hartree
<Nov26-2016> <11:11:16>  energy change                      -0.00381845     0.00100000    F
<Nov26-2016> <11:11:16>  constrained gradient max            0.02866086     0.00100000    F
<Nov26-2016> <11:11:16>  constrained gradient rms            0.01649592     0.00066667    F
<Nov26-2016> <11:11:16>  gradient max                        0.02866086
<Nov26-2016> <11:11:16>  gradient rms                        0.01649592
<Nov26-2016> <11:11:16>  cart. step max                      0.05376560     0.01000000    F
<Nov26-2016> <11:11:16>  cart. step rms                      0.03832869     0.00666667    F
 Coordinates in Geometry Cycle 3
   Atom         X           Y           Z   (Angstrom)
   1.Ni        0.000000    0.000000    0.000000
   2.C         1.280522    1.280522    0.000000
   3.O         2.096252    2.096252    0.000000
   4.C         1.280522   -1.280522    0.000000
   5.O         2.096252   -2.096252    0.000000
   6.C        -1.280522   -1.280522    0.000000
   7.O        -2.096252   -2.096252    0.000000
   8.C        -1.280522    1.280522    0.000000
   9.O        -2.096252    2.096252    0.000000
<Nov26-2016> <11:11:17>  >>>> CORORT
<Nov26-2016> <11:11:17>  >>>> FITINT
<Nov26-2016> <11:11:17>  >>>> CLSMAT
<Nov26-2016> <11:11:17>  >>>> ORTHON
<Nov26-2016> <11:11:17>  >>>> GENPT
<Nov26-2016> <11:11:17>  Block Length= 126
<Nov26-2016> <11:11:17>  >>>> PTBAS
<Nov26-2016> <11:11:17>  FITFIT
<Nov26-2016> <11:11:17>  AOAOFIT
<Nov26-2016> <11:11:17>         atoms:    1 -     9
<Nov26-2016> <11:11:21>  >>>> CYCLE
<Nov26-2016> <11:11:22>              |Error|         MaxErr       Wt(A-DIIS)
<Nov26-2016> <11:11:22>      1      0.19887398      0.06029332
<Nov26-2016> <11:11:23>      2      0.19342755      0.05722916    100.0
<Nov26-2016> <11:11:23>      3      0.90671698      0.25383111    100.0
<Nov26-2016> <11:11:24>      4      0.32778855      0.08632381    100.0
<Nov26-2016> <11:11:25>      5      0.04611422      0.01135209     10.5
<Nov26-2016> <11:11:26>      6      0.01514243      0.00466339      3.7
<Nov26-2016> <11:11:27>      7      0.00182045      0.00039013      0.0
<Nov26-2016> <11:11:27>      8      0.00012174      0.00003253      0.0
<Nov26-2016> <11:11:28>      9      0.00004300      0.00001154      0.0
<Nov26-2016> <11:11:29>     10      0.00000633      0.00000196      0.0
<Nov26-2016> <11:11:30>     11      0.00000098      0.00000032      0.0
<Nov26-2016> <11:11:30>  SCF converged
<Nov26-2016> <11:11:31>     12      0.00000004      0.00000001      0.0
<Nov26-2016> <11:11:31>  >>>> TOTEN
<Nov26-2016> <11:11:33>  >>>> POPAN
<Nov26-2016> <11:11:33>  >>>> DEBYE
<Nov26-2016> <11:11:33>  GRADFITFIT
<Nov26-2016> <11:11:33>  GRADAOAOFIT
<Nov26-2016> <11:11:33>         atoms:    1 -     9
<Nov26-2016> <11:11:52>  >>>> ENGRAD
<Nov26-2016> <11:11:54>  current energy                               -2.78078129 Hartree
<Nov26-2016> <11:11:54>  energy change                      -0.00170803     0.00100000    F
<Nov26-2016> <11:11:54>  constrained gradient max            0.03418814     0.00100000    F
<Nov26-2016> <11:11:54>  constrained gradient rms            0.02199500     0.00066667    F
<Nov26-2016> <11:11:54>  gradient max                        0.03418814
<Nov26-2016> <11:11:54>  gradient rms                        0.02199500
<Nov26-2016> <11:11:54>  cart. step max                      0.02132854     0.01000000    F
<Nov26-2016> <11:11:54>  cart. step rms                      0.01430318     0.00666667    F
 Coordinates in Geometry Cycle 4
   Atom         X           Y           Z   (Angstrom)
   1.Ni        0.000000    0.000000    0.000000
   2.C         1.301850    1.301850    0.000000
   3.O         2.111599    2.111599    0.000000
   4.C         1.301850   -1.301850    0.000000
   5.O         2.111599   -2.111599    0.000000
   6.C        -1.301850   -1.301850    0.000000
   7.O        -2.111599   -2.111599    0.000000
   8.C        -1.301850    1.301850    0.000000
   9.O        -2.111599    2.111599    0.000000
<Nov26-2016> <11:11:54>  >>>> CORORT
<Nov26-2016> <11:11:54>  >>>> FITINT
<Nov26-2016> <11:11:54>  >>>> CLSMAT
<Nov26-2016> <11:11:54>  >>>> ORTHON
<Nov26-2016> <11:11:54>  >>>> GENPT
<Nov26-2016> <11:11:54>  Block Length= 126
<Nov26-2016> <11:11:54>  >>>> PTBAS
<Nov26-2016> <11:11:54>  FITFIT
<Nov26-2016> <11:11:54>  AOAOFIT
<Nov26-2016> <11:11:54>         atoms:    1 -     9
<Nov26-2016> <11:11:58>  >>>> CYCLE
<Nov26-2016> <11:11:59>              |Error|         MaxErr       Wt(A-DIIS)
<Nov26-2016> <11:11:59>      1      0.11736993      0.03373274
<Nov26-2016> <11:12:00>      2      0.07513824      0.02285611    100.0
<Nov26-2016> <11:12:01>      3      0.02463534      0.00836495    100.0
<Nov26-2016> <11:12:02>      4      0.07640951      0.02342823    100.0
<Nov26-2016> <11:12:03>      5      0.01624012      0.00524468      4.3
<Nov26-2016> <11:12:04>      6      0.00118086      0.00052210      0.0
<Nov26-2016> <11:12:04>      7      0.00050343      0.00014627      0.0
<Nov26-2016> <11:12:05>      8      0.00015134      0.00004156      0.0
<Nov26-2016> <11:12:06>      9      0.00000569      0.00000202      0.0
<Nov26-2016> <11:12:07>     10      0.00000155      0.00000037      0.0
<Nov26-2016> <11:12:07>  SCF converged
<Nov26-2016> <11:12:08>     11      0.00000012      0.00000004      0.0
<Nov26-2016> <11:12:09>  >>>> TOTEN
<Nov26-2016> <11:12:11>  >>>> POPAN
<Nov26-2016> <11:12:11>  >>>> DEBYE
<Nov26-2016> <11:12:11>  GRADFITFIT
<Nov26-2016> <11:12:11>  GRADAOAOFIT
<Nov26-2016> <11:12:11>         atoms:    1 -     9
<Nov26-2016> <11:12:29>  >>>> ENGRAD
<Nov26-2016> <11:12:31>  current energy                               -2.78216158 Hartree
<Nov26-2016> <11:12:31>  energy change                      -0.00138030     0.00100000    F
<Nov26-2016> <11:12:31>  constrained gradient max            0.00285500     0.00100000    F
<Nov26-2016> <11:12:31>  constrained gradient rms            0.00174455     0.00066667    F
<Nov26-2016> <11:12:31>  gradient max                        0.00285500
<Nov26-2016> <11:12:31>  gradient rms                        0.00174455
<Nov26-2016> <11:12:31>  cart. step max                      0.00274246     0.01000000    T
<Nov26-2016> <11:12:31>  cart. step rms                      0.00197893     0.00666667    T
 Coordinates in Geometry Cycle 5
   Atom         X           Y           Z   (Angstrom)
   1.Ni        0.000000    0.000000    0.000000
   2.C         1.299108    1.299108    0.000000
   3.O         2.109213    2.109213    0.000000
   4.C         1.299108   -1.299108    0.000000
   5.O         2.109213   -2.109213    0.000000
   6.C        -1.299108   -1.299108    0.000000
   7.O        -2.109213   -2.109213    0.000000
   8.C        -1.299108    1.299108    0.000000
   9.O        -2.109213    2.109213    0.000000
<Nov26-2016> <11:12:31>  >>>> CORORT
<Nov26-2016> <11:12:31>  >>>> FITINT
<Nov26-2016> <11:12:31>  >>>> CLSMAT
<Nov26-2016> <11:12:31>  >>>> ORTHON
<Nov26-2016> <11:12:31>  >>>> GENPT
<Nov26-2016> <11:12:31>  Block Length= 126
<Nov26-2016> <11:12:31>  >>>> PTBAS
<Nov26-2016> <11:12:31>  FITFIT
<Nov26-2016> <11:12:31>  AOAOFIT
<Nov26-2016> <11:12:31>         atoms:    1 -     9
<Nov26-2016> <11:12:35>  >>>> CYCLE
<Nov26-2016> <11:12:36>              |Error|         MaxErr       Wt(A-DIIS)
<Nov26-2016> <11:12:36>      1      0.00962762      0.00303462
<Nov26-2016> <11:12:37>      2      0.00887651      0.00264821    100.0
<Nov26-2016> <11:12:38>      3      0.04402899      0.01240297    100.0
<Nov26-2016> <11:12:39>      4      0.01560091      0.00404691    100.0
<Nov26-2016> <11:12:40>      5      0.00231019      0.00058663      0.0
<Nov26-2016> <11:12:41>      6      0.00023018      0.00009265      0.0
<Nov26-2016> <11:12:41>      7      0.00004084      0.00000949      0.0
<Nov26-2016> <11:12:42>      8      0.00001278      0.00000366      0.0
<Nov26-2016> <11:12:43>      9      0.00000038      0.00000009      0.0
<Nov26-2016> <11:12:43>  SCF converged
<Nov26-2016> <11:12:44>     10      0.00000013      0.00000004      0.0
<Nov26-2016> <11:12:45>  >>>> TOTEN
<Nov26-2016> <11:12:47>  >>>> POPAN
<Nov26-2016> <11:12:47>  >>>> DEBYE
<Nov26-2016> <11:12:47>  GRADFITFIT
<Nov26-2016> <11:12:47>  GRADAOAOFIT
<Nov26-2016> <11:12:47>         atoms:    1 -     9
<Nov26-2016> <11:13:05>  >>>> ENGRAD
<Nov26-2016> <11:13:07>  current energy                               -2.78219172 Hartree
<Nov26-2016> <11:13:07>  energy change                      -0.00003014     0.00100000    T
<Nov26-2016> <11:13:07>  constrained gradient max            0.00017807     0.00100000    T
<Nov26-2016> <11:13:07>  constrained gradient rms            0.00011330     0.00066667    T
<Nov26-2016> <11:13:07>  gradient max                        0.00017807
<Nov26-2016> <11:13:07>  gradient rms                        0.00011330
<Nov26-2016> <11:13:07>  cart. step max                      0.00129592     0.01000000    T
<Nov26-2016> <11:13:07>  cart. step rms                      0.00095805     0.00666667    T
<Nov26-2016> <11:13:07>  GEOMETRY CONVERGED
<color blue>到这里,五个判据都达标了,程序自动结束优化。如果对于很难收敛的体系,用户也可以在合适的情况下,自行中途结束任务,直接拷贝坐标到ADFinput中进行后续计算。
 
达标之后,程序用最后一个结构,提高精度再计算一次单点:</color>
 
<Nov26-2016> <11:13:07>  Calculating Energy Terms for Final Geometry
 Coordinates in Geometry Cycle 5
   Atom         X           Y           Z   (Angstrom)
   1.Ni        0.000000    0.000000    0.000000
   2.C         1.299108    1.299108    0.000000
   3.O         2.109213    2.109213    0.000000
   4.C         1.299108   -1.299108    0.000000
   5.O         2.109213   -2.109213    0.000000
   6.C        -1.299108   -1.299108    0.000000
   7.O        -2.109213   -2.109213    0.000000
   8.C        -1.299108    1.299108    0.000000
   9.O        -2.109213    2.109213    0.000000
<Nov26-2016> <11:13:07>  >>>> CORORT
<Nov26-2016> <11:13:07>  >>>> FITINT
<Nov26-2016> <11:13:08>  >>>> CLSMAT
<Nov26-2016> <11:13:08>  >>>> ORTHON
<Nov26-2016> <11:13:08>  >>>> GENPT
<Nov26-2016> <11:13:08>  Block Length= 126
<Nov26-2016> <11:13:08>  >>>> PTBAS
<Nov26-2016> <11:13:08>  FITFIT
<Nov26-2016> <11:13:08>  AOAOFIT
<Nov26-2016> <11:13:08>         atoms:    1 -     9
<Nov26-2016> <11:13:11>  >>>> CYCLE
<Nov26-2016> <11:13:13>              |Error|         MaxErr       Wt(A-DIIS)
<Nov26-2016> <11:13:13>      1      0.00000001      0.00000000
<Nov26-2016> <11:13:13>      2      0.00000002      0.00000000    100.0
<Nov26-2016> <11:13:13>  SCF converged
<Nov26-2016> <11:13:14>      3      0.00000001      0.00000000    100.0
<Nov26-2016> <11:13:15>  >>>> TOTEN
<Nov26-2016> <11:13:17>  >>>> POPAN
<Nov26-2016> <11:13:17>  >>>> DEBYE
<Nov26-2016> <11:13:17>  >>>> AMETS
<Nov26-2016> <11:13:17>  >>>> POPUL
<Nov26-2016> <11:13:17>   Bond Energy          -2.78219172 a.u.
<Nov26-2016> <11:13:17>   Bond Energy         -75.70728865 eV
<Nov26-2016> <11:13:17>   Bond Energy       -1745.85       kcal/mol
<Nov26-2016> <11:13:17>  NORMAL TERMINATION
<Nov26-2016> <11:13:17>  END
Job Geoopt has finished

计算完毕,显示最终的Bonding Energy。关于Bonding Energy与Total Energy的区别,参考:Total Bonding Energy与Total Energy的差别与用法