|
|
1、因为想批量生成一系列结构的CP2K输入文件，我尝试命令行的方式来执行Multiwfn的功能。
参考文章 详谈Multiwfn的命令行方式运行和批量运行的方法 - 思想家公社的门口：量子化学·分子模拟·二次元 (sobereva.com)
2、准备好结构文件，包含输入命令的文本文件
E:\DATA\Structure\CuAlslab\Alsurfacefromconcell\Alslab001.cif
D:\work\FirstWORK\adhesionwork\cp2kAlslab\cpkinput.txt 内容如下：
cp2k
0
q
3、在cmd终端运行
D:\work\FirstWORK\adhesionwork\cp2kAlslab>Multiwfn "E:\DATA\Structure\CuAlslab\Alsurfacefromconcell\Alslab001.cif" < "D:\work\FirstWORK\adhesionwork\cp2kAlslab\cpkinput.txt" > out.txt
4、问题：终端产生如下报错
forrtl: severe (59): list-directed I/O syntax error, unit -4, file CONIN$
Image PC Routine Line Source
Multiwfn.exe 00007FF60C3A2D9F Unknown Unknown Unknown
Multiwfn.exe 00007FF60C3552FC Unknown Unknown Unknown
Multiwfn.exe 00007FF60C353913 Unknown Unknown Unknown
Multiwfn.exe 00007FF60BF3D979 Unknown Unknown Unknown
Multiwfn.exe 00007FF60BF77AE0 Unknown Unknown Unknown
Multiwfn.exe 00007FF60BD24405 Unknown Unknown Unknown
Multiwfn.exe 00007FF60CD2734E Unknown Unknown Unknown
Multiwfn.exe 00007FF60CFF44E4 Unknown Unknown Unknown
KERNEL32.DLL 00007FFF54D926AD Unknown Unknown Unknown
ntdll.dll 00007FFF568CAA68 Unknown Unknown Unknown
当前目录并没有inp文件产生
输出的out.txt如下：
Multiwfn -- A Multifunctional Wavefunction Analyzer
Version 3.8(dev), release date: 2023-Apr-17
Developer: Tian Lu (Beijing Kein Research Center for Natural Sciences)
Below paper ***MUST BE CITED*** if Multiwfn is utilized in your work:
Tian Lu, Feiwu Chen, J. Comput. Chem., 33, 580-592 (2012)
See "How to cite Multiwfn.pdf" in Multiwfn binary package for more information
Multiwfn official website: http://sobereva.com/multiwfn
Multiwfn English forum: http://sobereva.com/wfnbbs
Multiwfn Chinese forum: http://bbs.keinsci.com/wfn
( Number of parallel threads: 4 Current date: 2023-08-13 Time: 21:54:34 )
Please wait...
Loading cell information
Loading information of unique atoms
Number of symmetrically unique atoms: 12
Loading symmetry opteration and replicate atoms
Number of symmetry operations: 1
Totally 12 atoms
Loaded E:\DATA\Structure\CuAlslab\Alsurfacefromconcell\Alslab001.cif successfully!
Cell information
In Bohr:
Cell vector 1, X= 7.62453 Y= 0.00000 Z= 0.00000 Norm: 7.62453
Cell vector 2, X= 0.00000 Y= 7.62453 Z= 0.00000 Norm: 7.62453
Cell vector 3, X= 0.00000 Y= 0.00000 Z= 30.39965 Norm: 30.39965
In Angstrom:
Cell vector 1, X= 4.03473 Y= 0.00000 Z= 0.00000 Norm: 4.03473
Cell vector 2, X= 0.00000 Y= 4.03473 Z= 0.00000 Norm: 4.03473
Cell vector 3, X= 0.00000 Y= 0.00000 Z= 16.08680 Norm: 16.08680
Cell angles: Alpha= 90.0000 Beta= 90.0000 Gamma= 90.0000 degree
Cell volume: 1767.2387 Bohr^3 ( 261.8778 Angstrom^3 )
Density: 2.05304 g/cm^3 ( 2053.044 kg/m^3 )
Command of showing box in VMD program: (then run "pbc box")
pbc set { 4.03473 4.03473 16.08680 90.000 90.000 90.000 } -all
Formula: Al12
Molecule weight: 323.77846 Da
"q": Exit program gracefully "r": Load a new file
************ Main function menu ************
0 Show molecular structure and view orbitals
1 Output all properties at a point 2 Topology analysis
3 Output and plot specific property in a line
4 Output and plot specific property in a plane
5 Output and plot specific property within a spatial region (calc. grid data)
6 Check & modify wavefunction
7 Population analysis and calculation of atomic charges
8 Orbital composition analysis 9 Bond order analysis
10 Plot total DOS, partial DOS, OPDOS, local DOS and photoelectron spectrum
11 Plot IR/Raman/UV-Vis/ECD/VCD/ROA/NMR spectrum
12 Quantitative analysis of molecular surface
13 Process grid data (No grid data is presented currently)
14 Adaptive natural density partitioning (AdNDP) analysis
15 Fuzzy atomic space analysis
16 Charge decomposition analysis (CDA) and plot orbital interaction diagram
17 Basin analysis 18 Electron excitation analysis
19 Orbital localization analysis 20 Visual study of weak interaction
21 Energy decomposition analysis 22 Conceptual DFT (CDFT) analysis
23 ETS-NOCV analysis 24 (Hyper)polarizability analysis
25 Electron delocalization and aromaticity analyses
100 Other functions (Part 1) 200 Other functions (Part 2)
300 Other functions (Part 3)
Note: Please mention Multiwfn and cite original paper of Multiwfn if you benefits from this function in your study, thank you!
Input path for generating CP2K input file, e.g. C:\ltwd.inp
If press ENTER button directly, will export to Alslab001.inp
Generating KIND information...
-11 Enter the interface for geometry operations
-10 Return
-9 Other settings
-7 Set direction(s) of applying periodic boundary condition, current: XYZ
-4 Calculate atomic charges, current: None
-3 Set exporting cube file, current: None
-2 Toggle exporting .molden file for Multiwfn, current: No
-1 Choose task, current: Energy
0 Generate input file now!
1 Choose theoretical method, current: PBE
2 Choose basis set and pseudopotential, current: DZVP-MOLOPT-SR-GTH
3 Set dispersion correction, current: None
4 Switching between diagonalization and OT, current: Diagonalization
5 Set density matrix mixing, current: Broyden mixing
6 Toggle smearing electron occupation, current: No
7 Toggle using self-consistent continuum solvation (SCCS), current: No
8 Set k-points, current: GAMMA only
15 Toggle calculating excited states via TDDFT, current: No
似乎0保存文件这一功能并没有被执行？请问老师可以怎么解决呢
|
|
发表于 Post on 2023-8-13 22:15:44
收藏 Add to favorites
楼主 Author
，谢谢老师！