包哲磊 发表于 2025-6-3 16:09
老师，这是载入文件
MOS2(3).cif
这是输入的

文件上传方式不对，没法下载。认真看置顶的社员必读贴
并且要回复我就点击我帖子下方的回复按钮，否则99.9%概率我看不到
产生的文件路径C:\Users\86159\Desktop\cp2k非常莫名其妙，居然连扩展名都没有。分清楚目录和文件

老师，这是载入文件
MOS2(3).cif
这是输入的

Now input file path, for example, E:\NHK_ni_Youkoso!\Misaki_Nakahara.mwfn
(.wfn/wfn/wfx/fch/molden/pdb/xyz/mol2/cif/cub... see Section 2.5 of manual)
Hint: Pressing ENTER button directly can select a file in a GUI window. To reload the past file, inputting "o". Input such as ?miku.fch can open the miku.fch in the same folder as the past file
C:\Users\86159\Desktop\MoS2(3).cif
Please wait...
Loading cell information
Loading information of unique atoms
Number of symmetrically unique atoms:      2
Loading symmetry opteration and replicate atoms
Number of symmetry operations:  24
Totally       6 atoms

Loaded C:\Users\86159\Desktop\MoS2(3).cif successfully!

Cell information
In Bohr:
Cell vector 1,  X=    6.03246  Y=    0.00000  Z=    0.00000  Norm:    6.03246
Cell vector 2,  X=   -3.01623  Y=    5.22426  Z=    0.00000  Norm:    6.03246
Cell vector 3,  X=    0.00000  Y=    0.00000  Z=   25.28131  Norm:   25.28131
In Angstrom:
Cell vector 1,  X=    3.19224  Y=    0.00000  Z=    0.00000  Norm:    3.19224
Cell vector 2,  X=   -1.59612  Y=    2.76456  Z=    0.00000  Norm:    3.19224
Cell vector 3,  X=    0.00000  Y=    0.00000  Z=   13.37829  Norm:   13.37829
Reciprocal vectors in Angstrom^-1:
Vector 1,  X=    1.96827  Y=    1.13638  Z=   -0.00000  Norm:    2.27276
Vector 2,  X=    0.00000  Y=   -2.27276  Z=    0.00000  Norm:    2.27276
Vector 3,  X=    0.00000  Y=    0.00000  Z=    0.46966  Norm:    0.46966
Cell angles:  Alpha=  90.0000  Beta=  90.0000  Gamma= 120.0000 degree
Area between a and b:      8.8251 Angstrom^2
Area between b and c:     42.7067 Angstrom^2
Area between a and c:     42.7067 Angstrom^2
Cell volume:        796.7434 Bohr^3    (        118.0652 Angstrom^3 )
Density:   4.50318 g/cm^3    (  4503.183 kg/m^3 )

Command of showing box in VMD program: (then run "pbc box")
pbc set {   3.19224   3.19224  13.37829  90.000  90.000 120.000 } -all

Vertex 1 of the cell:    0.0000    0.0000    0.0000 Bohr
Vertex 2 of the cell:    6.0325    0.0000    0.0000 Bohr
Vertex 3 of the cell:    3.0162    5.2243    0.0000 Bohr
Vertex 4 of the cell:   -3.0162    5.2243    0.0000 Bohr
Vertex 5 of the cell:    0.0000    0.0000   25.2813 Bohr
Vertex 6 of the cell:    6.0325    0.0000   25.2813 Bohr
Vertex 7 of the cell:    3.0162    5.2243   25.2813 Bohr
Vertex 8 of the cell:   -3.0162    5.2243   25.2813 Bohr

Formula: S4 Mo2      Total atoms:       6
Molecule weight:       320.17873 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, PDOS, OPDOS, local DOS, COHP 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
26 Structure and geometry related analyses
100 Other functions (Part 1)            200 Other functions (Part 2)
300 Other functions (Part 3)
100

               ============ Other functions (Part 1) ============
0 Return
1 Draw scatter graph between two functions and generate their cube files
2 Export various files (mwfn/pdb/xyz/wfn/wfx/molden/fch/47/mkl...) or generate input file of quantum chemistry programs
3 Calculate molecular van der Waals volume
4 Integrate a function in whole space
5 Show overlap integral between alpha and beta orbitals
6 Monitor SCF convergence process of Gaussian
7 Auxiliary tools for CP2K (CP2Kmate)
8 Generate Gaussian input file with initial guess from fragment wavefunctions
9 Evaluate interatomic connectivity and atomic coordination number
11 Calculate overlap and centroid distance between two orbitals
12 Biorthogonalization between alpha and beta orbitals
14 Calculate LOLIPOP (LOL Integrated Pi Over Plane)
15 Calculate intermolecular orbital overlap
17 Generate Fock/KS matrix based on orbital energies and coefficients
18 Yoshizawa's electron transport route analysis
19 Generate new wavefunction by combining fragment wavefunctions
20 Calculate Hellmann-Feynman forces
21 Calculate properties based on geometry information for specific atoms
22 Detect pi orbitals, set occupation numbers and calculate pi composition
23 Fit function distribution to atomic value
2
0 Return
                 Export system to various formats of files:
1 Output current structure to .pdb file
2 Output current structure to .xyz file
3 Output current structure and atomic charges to .chg file
4 Output current wavefunction as .wfx file
5 Output current wavefunction as .wfn file
6 Output current wavefunction as Molden input file (.molden)
7 Output current wavefunction as .fch file
8 Output current wavefunction as .47 file
9 Output current wavefunction as old Molekel input file (.mkl)
31 Output current structure to .cml file
32 Output current wavefunction as .mwfn file
33 Output current structure and cell information as .cif file
34 Output current structure and cell information as .gro file
              Generate input file of quantum chemistry codes:
10 Gaussian (with/without initial guess of wavefunction)
11 GAMESS-US (with/without initial guess of wavefunction)
12 ORCA         13 NWChem       14 MOPAC
15 PSI4         16 MRCC         17 CFOUR
18 Molpro       19 Dalton       20 Molcas
21 Q-Chem
25 CP2K         26 Quantum ESPRESSO      27 VASP (POSCAR)
25
Hint: You can also input "cp2k" in the main menu to enter this function


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 MoS2(3).inp
C:\Users\86159\Desktop\cp2k
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
-1
Please select a task
1 Energy
2 Energy + force
3 Optimizing structure (cell is fixed)
4 Optimizing both structure and cell
5 Vibrational analysis
6 Molecular dynamics (MD)
7 Searching transition state (dimer algorithm)
8 BAND (e.g. CI-NEB)
9 NMR
10 Polarizability
11 Correct for basis set superposition error (BSSE)
13 Real-time propagation for electron dynamics
14 Path-integral molecular dynamics (PIMD)
15 X-ray absorption spectroscopy (XAS)
5

-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: Vibrational analysis
  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
  9 Set atom position freeze, current: None
10 Toggle exporting Molden file recording vibrational modes, current: Yes
13 Toggle calculating Raman activities, current: No
15 Toggle calculating excited states via TDDFT, current: No
1
0 Toggle using RI-HFX for hybrid functionals, current: No
1 Pade (LDA)
2 PBE               -2 revPBE            -3 PBEsol
3 TPSS (via LibXC)   4 BP86               5 BLYP
6 PBE0        -6 PBE0 with ADMM
7 B3LYP       -7 B3LYP with ADMM
8 HSE06       -8 HSE06 with ADMM
9 BHandHLYP   -9 BHandHLYP with ADMM
10 M06-2X    -10 M06-2X with ADMM
11 B97M-rV (via LibXC)       12 MN15L (via LibXC)
13 SCAN (via LibXC)          14 r2SCAN (via LibXC)
15 RPBE (via LibXC)          16 revTPSS (via LibXC)
17 BEEF-vdW                  18 HLE17 (via LibXC)
20 RI-MP2     21 RI-SCS-MP2    22 RI-(EXX+RPA)@PBE
25 RI-B2PLYP  26 RI-B2GP-PLYP  27 RI-DSD-BLYP  28 RI-revDSD-PBEP86 with ADMM
30 GFN1-xTB   31 GFN0-xTB      40 PM6      50 SCC-DFTB + disp. corr.
60 GW@BHandHLYP with ADMM      61 GW@MN15L
80 PBEh      -80 PBEh with ADMM  (customize HFX composition)
100 FIST module (molecular mechanics)
7

-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: Vibrational analysis
  0 Generate input file now!
  1 Choose theoretical method, current: B3LYP without RI-HFX
  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
  9 Set atom position freeze, current: None
10 Toggle exporting Molden file recording vibrational modes, current: Yes
13 Toggle calculating Raman activities, current: No
15 Toggle calculating excited states via TDDFT, current: No
13

-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: Vibrational analysis
  0 Generate input file now!
  1 Choose theoretical method, current: B3LYP without RI-HFX
  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
  9 Set atom position freeze, current: None
10 Toggle exporting Molden file recording vibrational modes, current: Yes
13 Toggle calculating Raman activities, current: Yes
15 Toggle calculating excited states via TDDFT, current: No
0

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