Saswata Halder

6 Questions 1 Answers 0 Followers

Questions related from Saswata Halder

How can we shift f-states of lanthanides to the core level in Wien 2k?

Dear all, I am calculating the band structure of lanthanide based intermettallic compounds for which I need to run the calculation by shifting the lanthanide 4f orbitals to the core. I am using...

29 March 2023 621 0 View

Are their alternatives to Raman spectroscopy for the study of spin-lattice interactions in intermetallic compounds?

I am looking into the spin-lattice interaction of topological intermetallic antiferromagnets. Since Raman spectroscopy is a widely used tool for understanding spin-lattice interactions at low...

07 February 2023 6,538 0 View

Can anyone provide a solution to "severe error message 2070" in Gaussian during perovskite optimization?

Hi All, I have imported a .cif file into Gaussian09 and I am trying to optimize its structure. During the optimization there is an error message "severe error message 2070". When I check the files...

25 November 2019 1,145 4 View

How do I analyze the output of the Boltztrap filename.trace output file?

In the filename.trace output file I find there are multiple cycles of temperature appearing say 50-800 with their corresponding output. I want to know how should i analyse this data and which of...

02 July 2017 9,727 3 View

How do I build a thin film using wien 2k?

If I want to make a GaN thin film in wien 2k what are the procedures that I must follow?

29 January 2015 1,136 1 View

Red shift and blueshift in Raman spectra

Hi everyone, I have performed a laser induced Raman characterization of a perovskite oxide. For increasing power, the Raman spectra red shifts upto a certain power. After that, the spectra...

01 January 1970 1,674 7 View