Scf iterations not converged in 50 iterations error: dmol3 exiting fail?

09 September 2015 1 10K Report

I have made tio2 cluster of 2 nm, after that i have run Dmol3 descriptor calculation using Material Studio. After 1 hour error: scf iterations not converged in 50 iterations error: dmol3 exiting fail. Please help to over come to this problem

Alireza Yaghoubi

During calculation setup, Click on "electronic" tab, and then "More..." at the bottom. Increase "Max SCF Cycle".

Good luck

Badges
Science topic

More Krishna Pal Singh's questions See All

Can anyone provide me the crystal unit structure of oxides of Y2O3, Bi2O3, In2O3 and Sb2O3?

Can anyone provide me the Crystal Unit Structures (in mol2 format or in pdb) including connections in the files of oxides Y2O3, Bi2O3, In2O3 and Sb2O3.

02 March 2018 4,580 4 View

Tools for Quantum Mechanics (DFT Calculation)?

Please tell me tools for Quantum Chemistry/Quantum Mechanics DFT Calculation studies. Software for Windows and Linux platform, free and commercially available.

01 February 2017 6,723 3 View

How to find HOMO and LOMO using semi-empirical level ?

I have to find out HOMO and LOMO values using semi-empirical level with use of PM6 method in Material studio? Because in Material studio VAPM base calculation not gives the HOMO and LOMO values.

07 August 2016 6,290 2 View

How to find Heat of Formation of any metal oxides using bioinformatics or Insilico tools ?

Heat of Formation of Metal oxides using insilico tools or software?

07 August 2016 9,053 1 View

Amino Acid adsorption ?

I am dealing with amino acid adsorption studies using MD simulation(gromacs), which type of analysis i have to do? And how to display g_rama graph in gnuplot ?

02 March 2016 6,866 0 View

In silico biological target identification for Engineer Nanoparticle using inverse docking?

I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial reverse docking. Tarfish was...

02 March 2016 5,774 0 View

Is there any tool to predict antigenicity-immunogenicity of a protein sequences?

Can anyone recommend any tool to determine the antigenicity, immunogenicity of a protein sequences?

31 December 2015 2,725 14 View

In silico biological target identification for Engineer Nanoparticle using inverse docking?

I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial. Tarfish was not working in...

09 October 2015 4,106 0 View

In silico biological target identification for Engineer Nanoparticle using inverse docking?

I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial. Tarfish was not working in...

09 October 2015 4,063 0 View

What is an In silico biological target identification for Engineer Nanoparticle using inverse docking?

I have to find out the biological target of Engineer Nanoparticle using reverse docking approach. Tarfish dock and Pharmmapper was not suitable for the Nanomaterial reverse docking. Tarfish was...

08 September 2015 1,893 2 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

Dear all, I was wondering if anyone knows whether MGLtools and Autodock can run on Mac OS?

I have tried to download the 64-bit version of MGLtools however, as many times as I have downloaded and uninstall the programs, an error arises that the app needs to be updated. Thank you.

03 March 2021 5,997 2 View

I got 02 moderator values defining Johnson-Neyman significance regions. Is it an error?

Hi everyone, I am conducting research for my Master's thesis. I am using PROCESS by Johnson-Neyman to analyze my Moderator model. I test the relationship between Public Service Motivation and...

03 March 2021 2,350 2 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View

Do I need to do linear regression before running mediation analysis using PROCESS MACRO by Hayes ?

I just wanted to check if I need to run a linear regression separately if I am using PROCESS MACRO to run mediation analysis. Thank you.

02 March 2021 4,359 3 View

12% ledeburitic cold work tool steel, etched for revealing retained austenite, any help for clarifying?

Hello everyone. Given microstructure image belongs to a 12% ledeburitic cold work tool steel (annealed and tempered). The sample was etched with picral (100 mL ethanol and 4 g picric acid). I...

02 March 2021 4,119 3 View

Do I need to strip the PVDF membrane before staining it with colloidal gold?

Dear Colleagues, After running Western blot on PVDF membrane and detection using ECL, I would like to stain my PVDF with colloidal gold to be able to allign the ECL image with total proteins on...

02 March 2021 7,829 3 View

PACYC PCR not working after several attempts. Would anyone have any suggestions?

So, I have been trying to run a pACYC PCR which will be used later on for a Gibson Assembly. However the PCR is not working. I have already tried gradient PCR and changing extension time; however...

02 March 2021 1,146 2 View

What SPSS analysis should I run with one IV (with two levels) and two DVs?

Hi, I am trying to figure out which test would be most appropriate to run for the following question: Is there a difference in task blood pressure between smokers and non-smokers? There are two...

01 March 2021 8,235 2 View