Messages

1

General Questions and Answers / Re: .py file from geometry optimisation

« on: February 17, 2011, 07:48 »

Thanks.

Building on what I was doing with the diamond lattice, I'm now trying to set up a H-terminated surface using VNL 10.8.2 but when I attempt the geometry optimisation the entire program crashes. I was wondering if you have heard of this happening before?
 
Also, I have attatched a copy of the script I was using. This is before I have attempted the geometry optimisation and I've added the two C and two H atoms at the surface. I apologise for the way the script is presented but that's the way it saves and I have no idea why.
 
Could this be because of a bug in the program?

2

General Questions and Answers / Re: .py file from geometry optimisation

« on: February 11, 2011, 05:21 »

Sorry, to clarify, I'm trying to get a python script of the most energetically favourable system after the geometry optimisation has been performed. Is this possible?

3

General Questions and Answers / .py file from geometry optimisation

« on: February 11, 2011, 01:58 »

Using VNL 10.8 I created a script that I did a geometry optimisation on and had a look at the trajectory file in the viewer window. Is there a way to get a script from this .nc file to use in DFT calculations? I attempted to open it using word pad and copy the cooridinates of the final relaxed configuration but I think there must be an easier way.

4

General Questions and Answers / Re: Lattice surface structure

« on: January 25, 2011, 05:03 »

Can you please elaborate on "manually shifting atoms"? I can shift them in "Bulk Builder" but that doesn't create a bond across the top layer. Is this achieved somewhere else?

5

General Questions and Answers / Re: Lattice surface structure

« on: January 24, 2011, 03:19 »

Thanks. I think the dimer rows along the surface are only single bonded though. I have attached a lattice that I was hoping to use, but I am not sure how to create double bonds across the surface atoms. Is that possible?

       C======C
      /              \
    C                 C

6

General Questions and Answers / Re: Lattice surface structure

« on: January 21, 2011, 03:44 »

Basically, I'm attempting to create a diamond bulk with the free carbon at the surface, double bonded to each other to create dimer rows and from that, calculate the work function. Is there no way to do this?

7

General Questions and Answers / Re: Lattice surface structure

« on: January 20, 2011, 08:12 »

Thanks, for the help

Also, is there a way to get this configuration with the double bonds at the surface from "Molecular Builder" to "Bulk Builder"?

8

General Questions and Answers / Lattice surface structure

« on: January 19, 2011, 03:30 »

I'm trying to create double bonds at the surface of the diamond lattice provided in the crystal cupboard. I thought it might be possible to drag and drop the template given in the crystal cupboard into the Molecular Builder but this is not the case. Is there any to do this?