BAND常见问题及解决方式[目录]
理论
ENERGY OF FORMATION的含义
M U L L I K E N P O P U L A T I O N S
pEDA能量各项的含义
赝势与冻芯
间接带隙半导体的超胞变成直接半导体了？
表面能(surface formation energy)的计算
DOS曲线的质量、光滑度与什么有关？
弹性张量的单位
能带计算需要先算单点吗？
更友好的显示
晶胞显示，改为常用方式
如何创建根号超胞
DOS中如何将α、β在同一个图中镜像对比显示
差分密度、NOCV def density只在一个单胞中显示
参数设置
优化过程中，如果固定晶体的空间群（晶格矢量比值、夹角）
跳过DOS计算
设置默认显示晶体的周期数
BAND里面如何指定占据方式
BAND里面如何设置迭代次数
指定自旋极化与指定电子占据数，二者不能同时设置
对极难收敛的体系，有没有类似VASP的Smearing的方法
BAND的SCF计算不收敛怎么办
BAND中的k-Point是哪种布点方案
如何为不同原子指定不同基组？
结构优化时，如何固定一些原子的坐标
设置k点个数
如何设置同位素
石墨烯的狄拉克锥计算测试结果
Unrestricted二重态片段的能量分解(EDA)与ETS-NOCV分析：CH3-CH3
Unrestricted三重态片段的能量分解(EDA)与ETS-NOCV分析：O2-H2
Unrestricted四重态片段的能量分解分析(EDA)：2H2O-Nd3+
DFT-MD过程中经常出现SCF过程不收敛，导致MD终止怎么办
BAND中有没有类似Smearing的方法
在压力下优化晶体结构
晶体、分子结构优化不收敛
如何自定义能带图的路径
不希望简并能带平均占据
磁性体系Spin-Orbit的正确收敛问题
Hubbard U在分区中可能出现的奇怪错误
logfile/out报错
logfile报错：ERROR DETECTED: Fragments cannot be assigned by a simple translation!
logfile报错：WARNING: Norm of basis functions inaccurate
logfile报错：ERROR DETECTED: frageif: nspinf
logfile报错：ERROR DETECTED: DetermineFermiEnergy: problem with bounds
logfile报错：ERROR DETECTED: kfopvr: Attempt to open unknown variable : nbas
logfile报错：UnitCellModule: WARNING: nbound changed by polygn
logfile报错：ERROR DETECTED: FragmentGeomCheck: FragmentGeometryCheck failed!
logfile报错：ERROR DETECTED: ATOMS TOO CLOSE
logfile报错：ERROR DETECTED: Missing dirac subkey. GetInp
logfile报错：ERROR DETECTED: singular lattice
logfile报错：ERROR DETECTED: kfcrvr: negative size Data(9)
logfile报错：Error：pedanocv： works for onlu gamma-only approximation
logfile报错：ERROR DETECTED: pulay: error 1
logfile报错：Error detected: The fragments need to have integer occupations
logfile报错：ERROR: StrainDerElstat: nOper different at perturbed geo
logfile报错：ERROR: Unexpected number of words on BZPath line
logfile报错：ERROR: Engine Band failed to solve for single point calculation
logfile报错：ERROR: FragmentKPointsCheck: dimensionality or total number k pints differ!
logfile报错：transitions with small energy difference can lead to a failing LowFreqAlgo
logfile报错：WARNING: At least on frequency sample did not converge!
logfile报错：didervcompat disabled for AIM calculation
logfile报错：ERROR: kfwrdb: Error reading data block
logfile提示：WARNING: transitions with small energy difference can lead to a failing LowFreqAlgo! (See documentation)
logfile提示：ERROR DETECTED: FROZEN CORE SEEMS TO BE TOO LARGE
logfile报错：ERROR: TOO MANY TRIES IN DIDIF
logfile报错：ERROR: Engine Band failed to solve for single point calculation
logfile提示：CPSerach37 WARNING: More critical points found than can fit
logfile提示：ERROR DETECTED: frageigcheck: no unit matrix
logfile提示：dependent basis set
logfile提示：WARNING: BADLY NORMALIZED AT. CHARGE/ERROR: TOO SERIOUS
logfile提示：ERROR: BlockPropertyModule::ApplyBinaryOperation prop does not exsit: rho(atoms/valence)
logfile提示：WARNING: More critical points found than can fit
logfile提示：Warning: Inter-node communication is slow! You may want to run on fewer nodes (or even one)
logfile提示： lowdintrafo: dependency criterion violated
logfile提示：ERROR: frageigcheck: no unit matrix
logfile提示：RHOPOT WARNING: NEGATIVE CHARGE DENSITY FOUND OF
logfile提示：ERROR: AssembleData: problem with fragment input
View（AMS2019.303版）无法打开晶体轨道
服务器计算pEDA-NOCV，本地显示def density报错
*.out报错：kfopsc: Attempt to open nonexistent section geometry
*.out报错：Periodic bond has been specified before
*.out报错：ERROR1 PLGIRR
Error: not enough free space for shared memory
输出文件
BAND中有效质量结果的阅读
BAND结果中如何读取PDOS信息
BAND中的Voronnoi电荷结果
如何导出能带图的曲线数据，导出数据如何阅读
打开能带图很慢
K空间高对称点的坐标是多少？
如何查看BAND的SCF计算用了多少k点？
Out文件中原子顺序和输入文件中的顺序不一致
BAND中的静电势符号
如何显示能带图中某组分的贡献
BAND输出的logfile中的ENERGY OF FORMATION与out中pEDA键能的区别
log里面输出的Band Gap为什么与Band Structure中显示的Band gap差异很大，甚至完全不同？
BAND大体系计算，进程状态出现D
从BAND的*.out中看电子占据方式
计算AIM，logfile没有报错，但是在saving tape 10之后就停止了
在out文件中，显示所有能级（能带）的电子占据情况