ADF常见问题及解决方式[目录]

• 如何检查计算报错
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• *.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
• *.logfile提示：ERROR: Out of bound prescreening threshold
• *.logfile提示：ERROR: ERROR: The number of frequencies is different in both input files
• *.logfile提示：ERROR: INCORRECT OCCUPATION
• logfile提示：Warning: Inter-node communication is slow! You may want to run on fewer nodes (or even one)
• *.logfile提示：ERROR DETECTED: In ReadEpsilons: HOMO energy is positiveCheck if basis or fit sets are dependent
• *.logfile提示：ERROR DETECIED:TDDFT gradients cannot be used with frozen cores
• *.logfile提示：ERROR: Geometry optimization failed due to a failure in the engine!

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

• *.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

• 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

• 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？

• 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等运算
• 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

• 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

• 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）

• 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
• 频率计算的restart