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ADF常见问题及解决方式[目录]
adf:problemsandsol
这是本文档旧的修订版!
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: 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.
命令行报错:
命令行提示报错信息:DAPL startup: RLIMIT_MEMLOCK too small
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"
ADFJobs或*.err提示:/……/kid_…….……: Directory not empty
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
如何为对称性的分子指定电子的占据方式
fragmentocc
ADF模块如何外加电场
如何使用脚本生成批量任务(视频)
diffbasisfordiffelement
对同一种元素的不同原子指定不同基组
关于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
ADFview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
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?
energyofexcitedstates
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
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
imaginaryfreq
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?
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?
adf/problemsandsol.1553134719.txt.gz
· 最后更改: 2019/03/21 10:18 由
liu.jun
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