ADF常见问题及解决方式[目录]
如何检查计算报错
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从*.logfile检查报错
*.logfile提示: Error:geometry optimization failed!(did not converge.)
*.logfile提示: CIO ERROR cio llwrite: write failed
*.logfile提示：激发态计算中，*.logfile直接跳过激发态计算部分
*.logfile提示：ERROR DETECTED: NO TRANSFORMATION FOUND
*.logfile提示：“WARNING: KeepOrbitals on”
*.logfile提示：Total number of occupied orbitals not equal to the number of valence electrons
*.logfile提示：WARNING: Virtuals almost lin. dependent
*.logfile提示：Warning: Negative eigenvalue in dvdson
*.logfile提示：max no. of iterations reached
*.logfile提示：WARNING: small delta epsilon found
*.logfile提示：ERROR DETECTED: kfopsc: Writing in multiply open section Symmetry
*.logfile提示：ERROR DETECTED: kfopsc: Attempt to open nonexistent section Excitations ST A
*.logfile提示：ERROR DETECTED: kfopfl: Attempt to open nonexistent file /……/TAPE21
*.logfile提示：ERROR DETECTED: kfcrfl: Attempt to create existing file tmp
*.logfile提示：ERROR DETECTED: not (one or all) processes have the file
*.logfile提示：WARNING: occupations may be NOT AUFBAU
*.logfile提示：ERROR DETECTED: Too many Franck-Condon factors
*.logfile提示：ERROR DETECTED: kfopvr: Attempt to open unknown variable : eigenvector ……
*.logfile提示：ERROR DETECTED: (almost) coinciding atoms or point-charges
*.logfile提示: ERROR DETECTED: INCONSISTENT FRAGMENT OCCUPATIONS
*.logfile提示: ERROR DETECTED: error from symmetrization in GEOMET
*.logfile提示: OCCUP.S FOR BOTH SPINS REQUIRED
*.logfile提示：ERROR DETECTED: LABEL NOT RECOGNIZED
*.logfile提示：ERROR DETECTED: FRAGTYPE MISSING / UNRECOGNIZED
*.logfile提示：ERROR DETECTED: Error in rdsolv: rma x
*.logfile提示：ERROR DETECTED: kfrddb: Nonexistent data block read
*.logfile提示：ERROR DETECTED: Optimization with non-atomic fragments is not implemented
*.logfile提示：ERROR DETECTED: kfopvr: Attempt to open unknown variable : plow
*.logfile提示：WARNING: root must be bracketed in rtsafe
*.logfile提示：ERROR DETECTED: NOCC numbers and total q-elec differ by more than 0.001. Fractional occupations? Aborting
*.logfile提示：ERROR DETECTED: In ReadEpsilons: HOMO energy is positiveCheck if basis or fit sets are dependent
*.logfile提示：ERROR DETECTED: kfopvr: Attempt to open unknown variable : electrons
*.logfile提示：NOTE: Some frequencies have been re-calculated by numerical differentiation Check the text output file for new values!
*.logfile提示：ERROR DETECTED: Failed Assertion: count(SOTfilter) must be >0 in ApproxDriver%MakeAndFilterSOTransList
*.logfile提示：ERROR DETECTED: Failed to create or open existing shared array HybridGlobalIterator%shmem
*.logfile提示：WARNING: Negative root found. AllocDavidson
*.logfile提示：ERROR DETECTED: Molecule not in center of mass in chkcom
*.logfile提示：ERROR DETECTED: ToFullRealMatrix must be called on a real matrix
*.logfile提示：ERROR DETECTED: ALLPOINTS needed for TDDFT COSMO response
*.logfile提示：ERROR DETECTED: new basis not orthonormal. CALCCINV
*.logfile提示：CPKS failed to converge.Frequencies may be wrong.
*.logfile提示：ERROR DETECTED: ATOM MAPPING ERROR
*.logfile提示：WARNING: partially occupied orbitals
*.logfile提示：WARNING: non-aufbau solution
*.logfile提示：ERROR DETECTED: Input error: unrecognized entry "...%..." found in line ...
*.logfile提示：ERROR DETECTED: icountb not equal to nmaxb in TransformVector
*.logfile提示：ERROR DETECTED: SVIRT not positive
*.logfile提示：ERROR DETECTED: MAPPING FAILED (MDIM=1)
*.logfile提示：ERROR: Process received SIGTERM
*.logfile提示：WARNING: imaginary eigenvalue in dvdsonhf.
*.logfile提示：ERROR DETECTED: Incorrect number of occupied orbitals calculated. Probably no aufbau solution, which is needed.
*.logfile报错：ERROR: Engine Band failed to solve for single point calculation
*.logfile报错：ERROR: Molecule not in center of mass in chkcom
*.logfile提示：ERROR: Numerical nuclear derivatives calculation failed. ERROR: Engine ADF failed to solve for single point calculation.
*.logfile提示：ERROR: original NMR code cannot handle nspin=2. Aborting.
*.logfile提示：ERROR: UNRESTRICTED FRAGMENT
*.logfile提示：ERROR: ROTATION NOT IN FRAG. SYM. FOUND
命令行报错：
命令行提示报错信息：DAPL startup: RLIMIT_MEMLOCK too small
*.err文件报错：forrtl: severe (174): SIGSEGV, segmentation fault occurred
从*.out检查报错
*.out提示：Eigenvalues of small (approximate) problem
*.out提示：Error posting readv, 远程主机强迫关闭了一个现有的连接。(10054)
*.out提示：“kfopvr: Attempt to open unknown variable : eps_A”
*.out提示："……由于目标计算机积极拒绝，无法连接……"
*.out提示：WARNING : The XC part is not included correctly in these core orbital energies!
*.out提示：Warning: The error calculation and ground state energy correction is not compatible for A1 symmetry states
*.out提示："WARNING: input not ended by END INPUT"
*.out提示：EXIT CODE: 9
ADFJobs或*.err提示：/……/kid_…….……: Directory not empty
*.out提示：EXIT CODE: 11
*.out提示：EXIT CODE: 7等
保存文件时提示
使用SCRF溶剂化模型，提示：Zlm fit is not compatible with SCRF...
保存任务时弹出警告：Warning: The current charge and spin polarization will result in fractional occupation number
保存任务时弹出警告：Analytical frequencies are not available for excited states
修改输入文件
如何指定电子的占据方式
ADF模块如何外加电场
如何使用脚本生成批量任务（视频）
如何为不同元素指定不同基组
ADF：对同一种元素的不同原子指定不同基组
SFO Populations列表中只显示贡献较大的部分SFO，如何显示更多SFO？
AMS2014以后的版本，考虑旋轨耦合后，打印分子轨道与SFO组分关系
如何使用TZ2P+基组
如何固定某些原子的坐标中z值
某个原子带电如何表示
开壳层的Spin-Orbit计算，修改电子占据
有对称性的分子计算时坐标轴与建模的坐标轴不一致？
关于图形化显示的一些常用设置
函数空间分布在view窗口显示的截断问题
如何设置View中各种空间分布图的透明度
View中如何进行函数的加减
如何显示原子编号
如何调整原子序号
如何让轨道空间分布的显示更细腻
View里面如何修改键级
F轨道在ADF中的名字和课本上怎么对应？
静电势显示了“翅膀”一样的东西
理论的疑惑与理解
基态与激发态的几何结构如果不一样,应该如何取舍
Total Bonding Energy与Total Energy的差别与用法
分子轨道（MO）中部分片段轨道（SFO）的贡献为负数、总和大于100%
ADF里的density fitting是做什么用的
Total Bonding Energy的分解方式说明
SFO是什么
分子结构的对称性与结构优化
Morokuma的EDA与ADF的EDA的对比
Level里面列出的为什么1P、1D、1F之类的轨道
哪些计算参数对SOC的大小有显著影响
如何查看跃迁偶极矩？
存在外电场下的Bonding Energy
电子密度的单位是什么？
MP2能用于EDA、NOCV分析吗？
“不收敛”指什么？
SFO轨道重叠矩阵的值为什么对坐标系敏感？为什么NOCV图也需要坐标轴处于高对称轴？
如何计算轨道重叠对Mayer键级的贡献
特殊设置
ADF模块如何restart
对较大共轭体系的结构优化
限定轨道为aufbau占据
密度泛函计算中的自洽迭代、不收敛问题
基态SOC自旋轨道耦合计算时，无法收敛到正确自旋
ADF结构优化不收敛或收敛很慢
如何去掉Franck-Condon Factors计算的一些虚频和低频模式
如何消除虚频
如何列出所有的轨道
设置SCF的最大迭代次数
SCANFREQ的作用
限定两个键长之和的结构优化
用户如何创建个性化的取代基到取代基库中
如何控制SFO Population列表
NMR计算使用什么参数比较好？
ADF如何设置电子温度？
如何修改*.t21文件
如何修改t21文件中的电子占据方式
如何在环状结构顶部添加原子？
小体系计算正常，但大体系中途死掉没有任何报错，怎么办？
计算虚原子处的电子密度
如何显示分子体系范德华表面的静电势分布
开壳层体系显示电子密度等值面上的静电势
在EDA分析中删除部分空轨道，禁止其参与接纳电子
2019以前的版本Linear Transit的脚本格式
2016以及之前的版本如何计算SOCME
零场劈裂原始数据的查看（out文件显示激发能的位数太短）
其他
体系太大的时候报错
计算真的正常结束了吗?
如何将结构优化、分子动力学某一帧结构导出，或更新到AMSinput用于后续计算
ADFjobs中远程下载任务文件无法覆盖本地文件
故障：只完成原子计算，不进行分子计算
Permission Denied的解决办法
使用QMMM进行结构优化，如何提取某一帧的结构
Level图里面，片段轨道与分子轨道之间连接线红色、蓝色的含义
电场强度单位Hatree/e Bohr是多大？
静电势的单位是什么？
如何显示原子受力情况（能量梯度）
鼠标放在level能级上的提示信息是什么？
激发态计算结果中涉及的不可约表示
如何查看分子轨道的轨道系数
Frank-Condon Factors的计算结果阅读
如何查看电子占据？
如何修改点群、电子占据？
无法输出密度矩阵
COSMO Charge Density的单位