I'm facing a problem in calculating BAND structure of TiO2 surface, the error message shows "Segmentation fault (core dumped) " can any one help me?

05 May 2017 0 514 Report

I'm facing a problem in calculating BAND structure of TiO2 surface using VASP, the error message shows "Segmentation fault (core dumped) " can any one help me?

Badges
Science topic

More Dip Das's questions See All

Which function should I choose to subtract baseline of the Pre edge data of XANES spectra?

(since I'm using Origin as a data analysis tool)

07 August 2016 9,900 4 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

How can I assign a velocity along one direction to CO2 molecules in a molecular dynamics simulation using GROMACS?

Dear all, I am trying to perform a MD simulation about the interaction between CO2 and a polymer. I create my model, solvate it and perform the NVT and NPT equilibration. Now I am not able to...

26 February 2021 10,014 3 View

CGA 300 Regulator for CO2 cylinder?

Has anyone ever tried to deliver CO2 with a CGA 300 regulator? I know that a CGA 320 regulator is standard for CO2. The issue is that I currently do not have any free CGA 320 regulators. I also...

25 February 2021 3,292 3 View

Have anyone checked before Cyclic voltammograms of intial ITO substrate and E-teck?

As a beginner in electrochemistry, I tried to obtain cyclic voltamograms of commercial anatase powder deposited on an ITO substrate or on Eteck. After several attempts, I noticed that my cyclic...

23 February 2021 3,175 3 View

How can I measure the thickness of thin layers deposited on textured glass susbtrates?

I want to measure the thickness of aluminum oxide and titanium oxide layers deposited on textured glass substates. The layer thicknesses are typically below 100nm.

21 February 2021 5,465 4 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

How to do a surface treatment of uncoated TiO2 with polymer?

Basically, I would like to know how to treat or coat on the uncoated bare TiO2 (Ti-OH rich) surface with polymer which has anchoring groups in the polymer structure like trimethoxygroups. What is...

21 February 2021 4,657 6 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

How to validate image labeling quality within dataset?

Hello, it is about creating a dataset for semantic segmentation with three classes. The problem is that one class dominates with >90% and one class is

18 February 2021 4,254 5 View