@@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
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
I am trying to do phonon for a material and follow same steps but afer 5 minutes run calculations are failed ..please guide
Check the output file for the error related message.
The lines of phonon graph are not smooth. Is that ok to have sharp edges of lines
Decrease K-point spacing during cal. (Atleast 0.04), in each lattice direction
@@quantumguruji Sir I have set this vue for k points spacing but still the lines are not smooth
@@anila5561 follow this tutorial, you will get similar results
@@anila5561@anila5561, you might be making some other mistake.
@@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
Thank you❤
hello sir, how to install castep without material studio, plz give some demo or instruction.
Get license files from CASTEP then install in Linux system using regular pseudo apt commands.
Hi sir, i am new for this topic so kindly share what book do you refer for DFT studies and calculation.
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
Thankyou sir.
Hello ! May I know how to generate FTIR spectra?
For phonon vibration spectra you need to go to vibration tool and click there....spectra option will be there
ruclips.net/video/9z1ImgaGMOI/видео.html
ruclips.net/video/9z1ImgaGMOI/видео.html
@@quantumguruji Thank you very much !