Naharin Jannath

5 Questions 5 Answers 0 Followers

Questions related from Naharin Jannath

QUANTUM ESPRESSO ERROR - calculation "‘vc-relax’" not allowed. where is the error?

I'm trying to perform vc-relax for Tantalum in quantum espresso. here's my input file.I'm not finding where the error is - &CONTROL calculation=‘vc-relax’...

28 December 2021 7,159 4 View

Is there any way to separete the band at H point in the following picture?

Its a band structure of germanium where I see CB and VB are connected through H to K points. I want them to be connected only in one high symmetry point. What are the parameters I need to change...

26 September 2020 9,457 3 View

How to solve this error in quantum espresso?

Hello. I'm trying to do a 'vc-relax' calculation of germanium in quantum espresso. Problem is, after commending in terminal is shows the following error - vcsmd: a positive value for cell mass...

01 January 1970 5,790 3 View

Why does my FTIR-DRIFT look so noisy?

I treated activated carbon with HNO3 and Air drying. Compared with the untreated as supplied activated carbon. I don't see any sharp absorption. I am looking for -OH groups on the surface. I used...

01 January 1970 5,142 3 View

Why VC-RELAX output shows no relaxed cell parameters?

Hi. I'm trying to perform vc-relax calculation for Nb. The input file is given below. In the output script, I find no term such as " END OF BFGS CALCULATION" and then final atomic coordinates and...

01 January 1970 7,731 3 View