Multiwfn forum

Hello,

I got the error:

Matrix diagonalization exceed max cycle before convergence

How/where can I increase the number of cycles?

Regards,

Camps

Hello,

I did the critical point analysis, exported the file with all the data and also made the plots for the electronic density, its Laplacian, the ELF and LOL index.

When comparing the obtained data for bond critical points, between the text file and graph, they don't correspond, i.e. the value are different from the scale.

For example, from the calculation, the electronic density at the BCP389 (between Ni121 and N86) is 0.3246659890E+00. From the graph, the color should be cyan but it is blue (indicating lower density).
I checked the BCP number with the 3D plot with labels.

The same applies to ELF and LOL.

Text data:
----------------   CP   389,     Type (3,-1)   ----------------
Position (Bohr):   12.26849825471668    6.06817862429313   -3.47032776419174
Density of all electrons:  0.3246659890E+00
Density of Alpha electrons:  0.1623329945E+00
Density of Beta electrons:  0.1623329945E+00
Spin density of electrons:  0.0000000000E+00
Lagrangian kinetic energy G(r):  0.6218513930E-01
G(r) in X,Y,Z:  0.8830750583E-02  0.2785847921E-01  0.2549590951E-01
Hamiltonian kinetic energy K(r):  0.3781322392E+00
Potential energy density V(r): -0.4403173785E+00
Energy density E(r) or H(r): -0.3781322392E+00
Laplacian of electron density: -0.1263788400E+01
Electron localization function (ELF):  0.9804412408E+00
Localized orbital locator (LOL):  0.8762567777E+00
Local information entropy:  0.3321890626E-02
Reduced density gradient (RDG):  0.1000000000E+03
Reduced density gradient with promolecular approximation:  0.1000000000E+03
Sign(lambda2)*rho: -0.3246659890E+00
Sign(lambda2)*rho with promolecular approximation: -0.2177479096E+00
Corr. hole for alpha, ref.:   0.00000   0.00000   0.00000 : -0.3880061880E-06
Source function, ref.:   0.00000   0.00000   0.00000 :  0.7122320441E-02
Wavefunction value for orbital         1 : -0.3039836614E-05
Average local ionization energy (ALIE):  0.6092467948E+00
Delta_g (under promolecular approximation):  0.4398354939E+00
Delta_g (under Hirshfeld partition):  0.7055014066E+00
User-defined real space function:  0.1000000000E+01
ESP from nuclear charges:  0.6067031133E+02
ESP from electrons: -0.5945176577E+02
Total ESP:  0.1218545568E+01 a.u. ( 0.3315831E+02 eV, 0.7646495E+03 kcal/mol)

Electron density graph:

Hello,

I am doing topological study using one script. In this script, I generate several graphs for different properties.

My problem is that the first graph has an scale different from the other ones.

I analyzed my scrip but didn't find where is the problem.

Here are the script and two graphs.

Regards,

Camps

Topological_analysis_BN-Cd-p5.in.txt

Hello,

I would like to know what are the files that should be generated using ORCA in order to use Multiwfn and perform all the analysis implemented on it.

For example, for Gaussian, there are analysis that only works for wavefunction file whereas other analysis works only with formatted check files.

Regards,

Camps

Hi,

I would like to calculate the bond order of my system using the command-line and only one script.

The problem I am facing is that some of the bond order matrix are always saved to the same file bndmat.txt overwriting the previous calculations (very different behavior when producing images) and some are just wrote to the screen (that I can face sending the output to a file).

Is there a way to save the bond order matrix to different files or I just have to setup each calculation individually?

Regards,

Camps

Hi,

I created an electron density gradient image:

But I don't understand what the yellow points are representing.

I didn't change any default color definition.

Hello,

I was wondering if there is any tool that can convert the wavefunction file obtained from SIESTA to a format recognized by Multiwfn.

SIESTA is specialized in performing efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids (https://departments.icmab.es/leem/siesta/).

Regards,

Camps

Hello,

I am running Multiwfn in 64bit OpenSUSE linux (Leap 42.2) as:

"Multiwfn Frag1.wfn < input_analyses > Frag1_Multiwfn.out"

Trying to do AIM charge analyses and basin analyses (critical points, graphs, etc.) I am getting the error:

"forrtl: severe (24): end-of-file during read, unit -4, file /proc/####/fd/0 (here #### is a four digit number)"

I set the following configurations:
- added "ulimit -s unlimited" and "export KMP_STACKSIZE=64000000" to my batch profile.
- checked "/sbin/sysctl -a|grep shmmax", returning "kernel.shmmax = 18446744073709551615".
- installed motif (both 32 and 64bits libraries).
- put Multiwfn in a system protected folder available to all users via local profile (with Multiwfn in the path and Multiwfnpath defined).
- put Multiwfn in a local user folder (with Multiwfn in the path and Multiwfnpath defined).
- used 64bits 3.6dev version and 3.5noGUI version.

In the case of basin analyses, the PDFs are generated but the program suddenly stop with the error above.
If configured to generate PNG graphs, the images are not generated and the error returned is:

"forrtl: severe (174): SIGSEGV, segmentation fault occurred"

I change to Linux because in my Windows box, the program also stop working.

I appreciate any help.

The input_analyses files are:
For AIM charges:
17                      <- Basin analysis module
1                       <- Generate basins
1                       <- Electron density
3                       <- High quality grid for more accurate result
7                       <- Integrate real space functions in AIM basins with mi$
2                       <- Integrate and meanwhile refine basin boundary
1                       <- Electron density

and for basis graphs:
2       <- Topological analysis
2       <- Search CPs from nuclear positions
3       <- Search CPs from midpoint of atom pairs
8       <- Generate the path connected (3,-3) and (3,-1)
9       <- Generate the path connected (3,+1) and (3,+3)
-5      <- Modify or print detail or export paths, or calculate property along $
1       <- Print summary of paths
0       <- Print and visualize all generated CPs, paths and surfaces
-4      <- Modify or export CPs (critical points)
1       <- Print summary of CPs (in Bohr)
4       <- Save CPs to CPs.txt in current folder
6       <- Export CPs as CPs.pdb file in current folder
0       <- Return
-10     <- Return
4       <- Output and plot specific property in a plane
1       <- Electron Density
6       <- Gradient lines map with/without contour lines
300,300 <- How many grids in the two dimensions respectively?
4       <- Define the plane to be plotted: Define by three atoms
18,20,21 <- Number of atoms
-8      <- Change length unit of the graph to Angstrom
-4      <- Switch ON/OFF of reversing ticks
6       <- Generate and show interbasin paths
15      <- Draw a contour line of vdW surface (electron density=0.001)
0       <- Save the graph to a file
1       <- Disable showing atom labels and reference point
0       <- Save the graph to a file