Messages

46

General Questions and Answers / Charged system

« on: February 8, 2016, 13:25 »

Dear All,

I am a new user of Quantumwise, and I have some questions about charged system. I saw some posts about charged system in this forum, but it is not very clear for me how exactly to do it.

(1) first of all, where we can see the number of electrons in the system?

(2) if we want add charge q=-1, or q=+1 to the system, how do we do it?

Thank you,
Yasheng
 

47

General Questions and Answers / Re: configure remote PBS in job manager

« on: January 7, 2016, 10:35 »

I look forward for this tutorial to be posted in your tutorial page. Thank you.

48

General Questions and Answers / configure remote PBS in job manager

« on: January 6, 2016, 17:02 »

Hi All,
I want to submit job from local machine to a remote cluster, but I have some problem with configuring the remote PBS. I understand that we can do it by creating a remote PBS in job manager. I went to job manager > machine manager > new remote PBS. Then I have trouble there.

How do we fill all these sections after that ?
Is it possible to  complete all these sections according to the PBS scripts to submit jobs in the cluster?

Your explanation is most welcome. Thanks.

Regards,
Yasheng

49

General Questions and Answers / Re: nanowire and surface energy

« on: November 5, 2015, 09:49 »

Thanks for your reply.

Here is the tutorial that I am referring.

http://quantumwise.com/documents/tutorials/latest/Nanowire/Nanowire.pdf

50

General Questions and Answers / nanowire and surface energy

« on: November 4, 2015, 10:58 »

Dear All,
I have question about building nanowire using VNL. In order to build nanowire of a fcc metal, we need to choose wire direction and surface energies of (100), (110) and (111) surfaces. The default values for these surface energies are 1 eV.
First of all, this is little bit misleading: the units of surface energy should be eV/A^2 or J/m^2. I checked the tutorial about building Si nanowire. It says we need to provide relative surface energies. What does the relative surface energy mean ?

For example, the surface energies of copper surfaces calculated with PBE are as following

Surface energy of Cu(100) = 1.442 J/m^2
Surface energy of Cu(110) = 1.532 J/m^2
Surface energy of Cu(111)  = 1.273 J/m^2

If we want to build a copper nanowire, what values of surface energies should we provide in nanowire builder?


Please response if you know the answer. Thank you for your help

Best regards,
Yasheng