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Questions & Answers (1-6 of 6)

1. Error encountered when attempting to run MIT DFT modelling toolkit

   Q&A|Closed | Responses: 0

   https://nanohub.org/answers/question/2651

2. How to convert Quantum Espresso's cp.x output (e.g. XXX.cel and XXX.pos) to a .xyz (or any format compatible to VMD) file format

   Q&A|Closed | Responses: 2

   I've trying to convert atomic positions of eight water molecules (H2O.pos) to a .xyz format in order to calculate its radial distribution function using VMD, but it seems that H2O.cel and...

   https://nanohub.org/answers/question/2647

3. irreducible raman tensors

   Q&A|Closed | Responses: 0

   Hi everyone,

    

   I have carried on a Raman calculation on some wurzite structure and I was able to predict all the physical paramaters ( phonon frequencies, dielctric...

   https://nanohub.org/answers/question/2020

4. irreducible raman tensors

   Q&A|Closed | Responses: 3

   Hi everyone,

    

   I have carried on a Raman calculation on some wurzite structure and I was able to predict all the physical paramaters ( phonon frequencies, dielctric...

   https://nanohub.org/answers/question/2019

5. irreducible raman tensors

   Q&A|Closed | Responses: 1

   Hi everyone,

    

   I have carried on a Raman calculation on some wurzite structure and I was able to predict all the physical paramaters ( phonon frequencies, dielctric...

   https://nanohub.org/answers/question/2018

6. Why are there only three components in the stress tensor?

   Q&A|Closed | Responses: 1

   I try to simulation nickel under stress by changing the input cell geometry. However, in the data section of the final result, under “—- Final stress —-”, there are only...

   https://nanohub.org/answers/question/1357