Shaheen Gulshanah

6 Questions 4 Answers 0 Followers

Questions related from Shaheen Gulshanah

The value of my adsorption energy for a gas adsorbed on a metal oxide surface is positive. Is it acceptable? How do I explain it?

I am working on the adsorption properties of formaldehyde on a metal oxide monolayer. The least adsorption energy value for one of the configurations turned out to be 1.55 eV. What shall I do now?

15 August 2023 5,697 1 View

Why is my NSCF calculation taking too long with a lot of "c_bands.....eigenvalues not converged" lines when I use wf_collect=.true. ?

Initially, I ran NSCF without using wf_collect, since the Quantum Espresso input file description says, "wf_collect is obsolete". Without it, my NSCF terminated smoothly and quickly. However when...

06 February 2023 4,330 0 View

Quantum Espresso error in NSCF calculation says, "Error in routine cdiaghg (798): problems computing cholesky"?

I am trying to generate PDOS plot for SnO2 (110) surface. I have succesfully run the SCF calculation required prior to running the PDOS file, however I am facing problem while running the NSCF...

28 January 2023 7,237 1 View

While viewing my cube files in Vesta, why are some atoms missing despite showing charge distribution in those atomic positions?

I am performing calculations using Quantum Espresso to view the charge density differences in the gas-surface adsorption structures. I could see no missing atoms after optimizing in BURAI. But...

03 December 2021 9,251 3 View

Why my BFGS calculation fails for Pt doped SnO2 in Quantum Espresso?

I am trying to optimize Pt-doped SnO2 (110) at a particular dopant site. In the first attempt, my calculation crashed with an error saying, "Error in routine bfgs (1): dE0s is positive which...

09 October 2021 5,909 4 View

How to create gas molecule-surface adsorption model for gas-sensing in BURAI??

I added a gas molecule over the surface of my slab model using the "Put an atom" feature given in BURAI 1.3. However, when I tried running the vc-relax for this structure in quantum espresso, it...

07 October 2021 8,759 2 View