Questions & Answers (1-4 of 4)

1. The DFT calculation for Amorphous Silica is not able to process showing an error I am not able to understand.

   Q&A|Closed | Responses: 1

   Whenever I am trying to perform DFT calculation of any molecule there comes the type of error which is not understandable. The recent one being for amorphous Silica stating " from pp_check_file :...

   https://nanohub.org/answers/question/2483

2. BCC or FCC lengths are not equal

   Q&A|Closed | Responses: 3

   Hello,
   
   While generating FCC or BCC SQS structure the lattice parameter are not exactly equal why is that? For Cubic systems, it should be equal?
   I went through your code...

   https://nanohub.org/answers/question/2216

3. What is the suitable tool for calculating the HOMO/LUMO of specific molecular?

   Q&A|Closed | Responses: 0

   https://nanohub.org/answers/question/1753

4. Permission denied message when running single oxygen atom

   Q&A|Closed | Responses: 0

   I'm attempting to run the single oxygen atom from HW 1.3 in the Atoms to Materials course.  There appears to be a file permission problem when copying a file.   

   I...

   https://nanohub.org/answers/question/1405