Messages

1

General Questions and Answers / How to calculate the mean free path of curved graphene?

« on: March 21, 2020, 07:23 »

Hello,
          How to calculate the mean free path of curved graphene in ATK?
          Thank you!

2

General Questions and Answers / How to create the unzipped carbon nanotube?

« on: October 2, 2017, 16:25 »

Hello,
I want to create the unzipped carbon nanotube, as the picture shows. Unzipping carbon nanotube can be realized in experimental by longitudinal  scissoring.
But I do not know how to build the model.

Thank you!

3

Installation and License Questions / Re: Failure to start: a “UnicodeDecodeError”

« on: December 9, 2016, 08:47 »

Thanks for your reply.

Full path to the VNL-ATK installation directory: /opt/QuantumWise/VNL-ATK-2016.3/bin/vnl.

I opened vnl in terminal, but a error occurred. The  system on my server is the Ubuntu Kylin.  And the VASP succeed to open in server.

Thank you again.

Could you please provide us the following information so that we may figure out what the problem is:
- Full path to the VNL-ATK installation directory
- Full path to the working directory
- Full path to the project directory

Thanks!

4

Installation and License Questions / Failure to start: a “UnicodeDecodeError”

« on: December 8, 2016, 08:57 »

Hello,

           ATK fail to start after the installation in Linux.   UnicodeEncodeError that  'ascii' codec can't decode byte 0xe4 in position 1: ordinal not in range(128) occurred.  I noticed that the username,  the directory and filename do not contain  some Unicode characters.
           Thank you !

5

General Questions and Answers / Questions on MD simulaton

« on: March 30, 2015, 11:51 »

I am  performing  a MD simulation in ATK. But I have two questions:
1.I choose NVT Berendsen for NVT simulations,but I don't find the algorithm for Newton's Law which offers?
2.where can I set boundary conditions?
Thank you!

6

General Questions and Answers / Re: Can ATK simulate the relation between temperature and transport property(I-V)?

« on: March 24, 2015, 15:51 »

I don't understand what you say completely.I know that I can obtain a file describing the trajectory of the system in phase space,which includes  a series of snapshots.What is a snapshot? I think it is the configuration  at a specific time derived from initial configuration.I have two questions.
1.How to obtain different configuration from a "trajectory" file.
2.Is it necessary for MD simulation to use the bulk configuration?

7

General Questions and Answers / Re: Can ATK simulate the relation between temperature and transport property(I-V)?

« on: March 24, 2015, 04:37 »

I have read the tutorial and know about MD simulation.But I have another question that what is the relationship between MD simulation and I-V.
MD offers different types,for example, NVT simulation,but what we can monitor is temperature,kinetic energy,total energy.I confuse that we can obtain information about I-V from these statistical quantities.
Thank you again.

8

General Questions and Answers / Re: Can ATK simulate the relation between temperature and transport property(I-V)?

« on: March 23, 2015, 07:13 »

Thanks for your reply! It seems that the ATK 2015 has not been released,so I have to choose the second way(MD simulation).
But I am a beginner and is not familiar with MD simulation.Is there some tutorials?

9

General Questions and Answers / Can ATK simulate the relation between temperature and transport property(I-V)?

« on: March 22, 2015, 15:03 »

Hello! I am trying to study the effect of temperature(a true physical temperature) on transport properties of graphene.
And, I know that the "temperature"  in ATK is not a true physical  temperature by browsing related questions. How can I solve this problem?
Thank you!