Muhammad Tahir

2 Questions 3 Answers 0 Followers

Questions related from Muhammad Tahir

Vibrational frequency at room temperature?

Hello everyone! I have calculated the vibrational frequency at room temperature, and I am confused about which one is the correct frequency for explanation. I have attached the word file of mine...

30 December 2024 8,144 2 View

Why COHPCAR.lobster file is not generated after the calculation? I have attach the screen shot of lobsterin and INCAR parameter?

OHPstartEnergy -10 COHPendEnergy 6 usebasisset pbeVaspFit2015 includeOrbitals s p d basisfunctions Pb 5d 6p basisfunctions O sp basisfunctions H sp basisfunctions I 5s 5p cohpbetween atom 1...

10 December 2024 4,125 2 View