Topics

1

General Questions and Answers / unconventional supercell of a surface

« on: February 5, 2018, 17:11 »

Dear all,

How can I build an unconventional supercell of a crystal surface using VNL Builder. For eg., how can I construct a p(sqrt(3)Xsqrt(3)) unit cell of an Fe(111) surface?

Thanks,
mmg016

2

General Questions and Answers / import multi frame xyz file

« on: January 11, 2018, 09:53 »

Dear all,
 
I would like to import an .xyz file with multiple frames in it. I am attaching a sample xyz file with multiple frames. Could someone help me to import this in the builder of virtual nanolab. Thank you.

Regards.

3

General Questions and Answers / Visibility of Bonds between atoms

« on: December 1, 2017, 23:04 »

How do I increase the cutoff for the visualization of bonds between atoms. The atoms in my structure are a little farther away, and they are shown as not bonded. How do connect them with a bond.

Thanks,
mmg016

4

General Questions and Answers / d-band center from VASP DOSCAR

« on: September 26, 2017, 21:01 »

Dear All,

Is it possible to calculate the d-band center proposed by Norskov et al (Hammer, Norskov, Adv. Catal 45, 71, 2000) of a surface slab calculation using vasp GUI, VNL from Quantumwise.

Thanks,
mmg016

5

General Questions and Answers / Order of Coordinates

« on: October 30, 2016, 22:13 »

Dear VNL developers and users,

I have a question regarding the export of a molecular system, For e.g., as a POSCAR. Every time I export a structure, VNL writes the atom coordinates in a completely random order, Even though if we look at the 'coordinate list' in 'Coordinate Tools', atoms are very nicely ordered, like Ni1, Ni2, Ni3.........

I would like to export the file in the same order in which it is listed in 'Coordinate List'. This way I can have better control and view of the textual file, For e.g., layer 1 or layer 2, etc of a slab. How can I achieve this? Thank You.

6

General Questions and Answers / Molecular Builder in VNL 2014.3

« on: May 2, 2016, 13:04 »

Hello,

I have recently started to use VNL. I have VNL 2014.3 installed on my system. I am trying to reproduce the tutorial at http://docs.quantumwise.com/tutorials/benzene_au111.html#bz-au111.

In my version of VNL, I don't find the 'Molecular Builder' in the toolbar shown in the tutorial.

Could someone please help me to locate it in VNL 2014.3

Thanks.