Phonon Dispersion Calculations and Analysis ||Gaurav Jhaa

[@Organ1803]

Thank you❤

[@anila5561]

I am trying to do phonon for a material and follow same steps but afer 5 minutes run calculations are failed ..please guide

[@quantumguruji]

Check the output file for the error related message.

[@riyaazahamedm2674]

Hi sir, i am new for this topic so kindly share what book do you refer for DFT studies and calculation.

[@quantumguruji]

Introduction to computational chemistry by Frank Jensen. C. J. Cramer, Attila Szabo and Neil S. Ostlund, Errol G. Lewars, David Young.... follow Books by these Authors for basic understanding

[@riyaazahamedm2674]

Thankyou sir.

[@ManojSah-l7p]

hello sir, how to install castep without material studio, plz give some demo or instruction.

[@quantumguruji]

Get license files from CASTEP then install in Linux system using regular pseudo apt commands.

[@jiachengloh8501]

Hello ! May I know how to generate FTIR spectra?

[@quantumguruji]

For phonon vibration spectra you need to go to vibration tool and click there....spectra option will be there

[@quantumguruji]

kzbin.info/www/bejne/b6uUeqCdlqyAhas

[@quantumguruji]

kzbin.info/www/bejne/b6uUeqCdlqyAhas

[@jiachengloh8501]

@@quantumguruji Thank you very much !

[@anila5561]

The lines of phonon graph are not smooth. Is that ok to have sharp edges of lines

[@quantumguruji]

Decrease K-point spacing during cal. (Atleast 0.04), in each lattice direction

[@anila5561]

@@quantumguruji Sir I have set this vue for k points spacing but still the lines are not smooth

[@quantumguruji]

@@anila5561 follow this tutorial, you will get similar results

[@quantumguruji]

@@anila5561@anila5561, you might be making some other mistake.

[@anila5561]

@@quantumguruji I am following the same steps. The geometry optimization is done but job is failed before phonon calculations. I have run multiple times. Can you please help me, if I send you structure or you can guide me why it fail