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。