Messages

1

General Questions and Answers / Re: units in 1d projection of electron density

« on: July 12, 2017, 17:28 »

Thanks for the reply. In that case the units for the plot obtained with the 1d projection tool are in e/angs^3 since the CHGCAR file gives the charge density*volume of cell. Am I right?

I tried right-clicking on the plot viewer but that did not work. Any other suggestions?

Thanks,
Fernando

2

General Questions and Answers / units in 1d projection of electron density

« on: July 11, 2017, 19:55 »

Good afternoon,

I am trying to plot the axial electron density for a system along the z axis. i am using VNL 2014.2; however, there are no units given with the plot. What are the units in this case? e/ang^3? Also, is it possible to export this plot?

Thanks,
Fernando

3

General Questions and Answers / Re: VNL and CP.x QE

« on: January 20, 2017, 19:17 »

Thank you for the reply.

4

General Questions and Answers / Re: VNL and CP.x QE

« on: January 19, 2017, 23:09 »

Gentle reminder,

Can we open the output file (scf.out) from Car-Parrinello Molecular Dynamics (CPMD) simulations with VNL?

Thanks,
Fernando A. Soto

5

General Questions and Answers / VNL and CP.x QE

« on: January 18, 2017, 00:41 »

Good afternoon,

Is QE's CP.x is supported in VNL?  I have been trying to open the scf.out file from a CP run but so far I have not been able to open the file with VNL.

Thanks,
Fernando A. Soto

6

General Questions and Answers / Calculate Workfunction from LOCPOT

« on: July 27, 2015, 10:30 »

Dear all,

 I am trying to calculate the Work function of a surface slab. For this I need the Efermi (which I have from a Vasp Calculation) and the potential ( which I can get from the LOCPOT file, LVTOT= true in VASP calculation). The problem that I have is with the 1D projector, I select the LOCPOT file from the LABFloor and use the 1D projector to obtain the potential along the C axis. However, the potential value that I get is too large (when I use the SUM option).  Here are my questions:

1- Which options should I select? Sum? Average? Through a point?
2-Should I click the "add line" tab?


I already watched the VNL youtoube tutorial on how to analyze the output files but is not very thorough in the procedures.
Any help with this subject is appreciated.

Thank you,
Fernando Soto

7

General Questions and Answers / Vasp DOS in VNL

« on: May 21, 2015, 00:20 »

Hello,

 I am using the VNL GUI to visualize the DOS obtained from VASP calculations. I want to set the Fermi level to 0 eV, is there a way to do this with VNL?

Thanks,
Fernando Soto

8

General Questions and Answers / Re: How to visualize electrostatic potential file in VNL

« on: April 7, 2015, 17:25 »

Dr. Blom,

I tried to load the file in the viewer and it failed. Then, I tried another file (just in case the 1st one was corrupted) and it failed again. The CHGCAR file opens correctly.

Thanks,

Fernando Soto

9

General Questions and Answers / How to visualize electrostatic potential file in VNL

« on: April 6, 2015, 08:06 »

Hello,

I want to visualize the electrostatic potential file obtained from a VASP calculation (LOCPOT) with VNL. Do I need to load the CHGCAR file first? Do I need to perform any grid operation on this LOCPOT file? Or can I just simply open the LOCPOT file in the viewer ?

Thank you,
Fernando Soto

10

General Questions and Answers / Re: Electron Density Difference with VNL

« on: March 5, 2015, 06:07 »

Good afternoon,

I found the following link:

https://www.youtube.com/watch?v=J4gsPMCyo4M

This is the "Virtual NanoLab - GUI for VASP #2 - Analyze VASP files" tutorial. Here, it is mentioned that I could obtain the charge density difference using the "grid operations" tool. Is this correct?

Thanks,
Fernando Soto

11

General Questions and Answers / Re: Electron Density Difference with VNL

« on: March 4, 2015, 23:11 »

Good afternoon,

With the electron density difference plots one can visualize electron rich/depleted regions. It is a really helpful tool when doing charge transfer analysis.

Thanks,
Fernando A. Soto

12

General Questions and Answers / Electron Density Difference with VNL

« on: March 3, 2015, 23:19 »

Good afternoon,

 I am using VNL to visualize results obtained with VASP calculations. I have the CONTCAR file and CHGCAR file but I want to know how do I get the electron density difference with VNL. Any help with this question is appreciated.

Thanks,
Fernando Soto

13

General Questions and Answers / How to create a movie from XDATCAR file

« on: February 18, 2015, 23:47 »

Dear all,

I would like to know if there is a way to create/export a movie from a XDATCAR file in VNL.

Thank You,
Fernando Soto

14

General Questions and Answers / PDOS with VNL

« on: February 9, 2015, 22:14 »

Good afternoon,

 I am having trouble visualizing the partial density of states (PDOS) with VNL. Here is how I am doing it :

1. Import CONTCAR into VNL
2. Import DOSCAR into VNL

Then, I click the " VASP  (P)DOS plot" option and I obtain the DOS figure. However,  when I select an atom from the viewer and want to click on the  shells option in the properties section, is not allowing me to select anything.

Any help with this is appreciated.

Thank You,
Fernando Soto