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标题: 以命令行方式执行Multiwfn生成CP2k输入文件功能遇到问题 [打印本页]

作者
Author: 预想 时间: 2023-8-13 22:15
标题: 以命令行方式执行Multiwfn生成CP2k输入文件功能遇到问题
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

作者
Author: snljty2 时间: 2023-8-13 22:54
前面输入文件名那步你给跳过了。如果是用默认文件名，那里相当于你直接按了一下回车，显然输入命令文件里得多一行空行。你现在是生成的文件名叫0。

作者
Author: 预想 时间: 2023-8-14 09:51

snljty2 发表于 2023-8-13 22:54
前面输入文件名那步你给跳过了。如果是用默认文件名，那里相当于你直接按了一下回车，显然输入命令文件里得 ...

试了一下是这个原因，没有仔细检查到

，谢谢老师！

作者
Author: ZHUOHAO 时间: 2023-11-16 09:35
请问下，您把cif拖到Multiwfn里面时，分子式那里还是你原来的分子量和个数吗？就这个Formula: Al12，我的拖进去分子量乘了倍数

作者
Author: 预想 时间: 2023-11-22 22:18

ZHUOHAO 发表于 2023-11-16 09:35
请问下，您把cif拖到Multiwfn里面时，分子式那里还是你原来的分子量和个数吗？就这个Formula: Al12，我的拖 ...

这个是原子的个数，表示有12个Al原子，应该是和你的结构文件一致的

作者
Author: ZHUOHAO 时间: 2023-11-23 16:17

预想发表于 2023-11-22 22:18
这个是原子的个数，表示有12个Al原子，应该是和你的结构文件一致的

是我结构文件的单胞，但是用单胞计算原子太多了算得有点慢。请问您知道怎么调成原胞文件吗

作者
Author: 预想 时间: 2023-12-4 15:51

ZHUOHAO 发表于 2023-11-23 16:17
是我结构文件的单胞，但是用单胞计算原子太多了算得有点慢。请问您知道怎么调成原胞文件吗

很多办法。可以用MS直接改

作者
Author: ZHUOHAO 时间: 2023-12-4 19:08

预想发表于 2023-12-4 15:51
很多办法。可以用MS直接改

已经解决了，谢谢

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