1
General Questions and Answers / Re: Dynamical Matrix of a Tiny Graphene Nanoribbon takes hours x hours
« on: October 7, 2015, 15:03 »
OK, thanks a lot for these valuable info.
Show Posts
This section allows you to view all posts made by this member. Note that you can only see posts made in areas you currently have access to.
2
General Questions and Answers / Re: Dynamical Matrix of a Tiny Graphene Nanoribbon takes hours x hours
« on: October 6, 2015, 20:41 »
Thanks for the repetition info. Then for example in my tiny sample, 4 repetitions of a GNR in z-direction should lead to a repetition of (1,1,4)?
And more importantly, what I also would like to ask is that when I build a device structure in VNL, in the dynamical matrix menu, editing of the repetition along z-direction is disabled and automatically set to 1, what's its reason? Thanks again.
And more importantly, what I also would like to ask is that when I build a device structure in VNL, in the dynamical matrix menu, editing of the repetition along z-direction is disabled and automatically set to 1, what's its reason? Thanks again.
3
General Questions and Answers / Re: Dynamical Matrix of a Tiny Graphene Nanoribbon takes hours x hours
« on: October 6, 2015, 15:46 »
Thanks a lot.
4
General Questions and Answers / Re: Dynamical Matrix of a Tiny Graphene Nanoribbon takes hours x hours
« on: October 6, 2015, 15:38 »
Hi
Thanks for your quick reply. So, also for the device calculation, can I use ATK-classical with Tersoff potential? And can I use just automatic repetitions?
Thanks for your quick reply. So, also for the device calculation, can I use ATK-classical with Tersoff potential? And can I use just automatic repetitions?
5
General Questions and Answers / Dynamical Matrix of a Tiny Graphene Nanoribbon takes hours x hours
« on: October 6, 2015, 15:07 »
Hi
I tried the inelastic spectrum tutorial of the silicon pn junction and the calculation of the dynamical matrix takes around a min. However when I try to calculate the dynamical matrix of a tiny graphene nanoribbon as attached it takes ages. I'm sure I'm making an error in the parameters of the dynamical matrix calculation.
I checked the ATK manual and it says that the number of repetitions should be given as the repetitions of the structure.
1. As I understand if I build an 6-atoms wide GNR and repeat it 3 times in C direction, I have to set the repetitions in the calculation of the dynamical matrix as (1,1,3), is it right? But when I do this, it takes ages to calculate hours and hours. (attachment 1)
2. And another problem is that when I build a GNR device as attached (attachment 2), the settings for the z-repetitions in the dynamical matrix in VNL seems disabled however the structure is 1-D and I have to set it as the number of repetitions of the unit sell in z-direction? Is it right? When I set the repetitions as (1,1,4) in the Editor, this calculation (attachment 2) also takes hours and hours.
I'd be very glad if you could tell me the trick about calcultaing the dynamical matrix in a min as in the Si pn junction tutorial, otherwise I cannot set it up and takes ages to calculate (and probably wrong). Couldn't manage to work this for a few days. Thanks.
I tried the inelastic spectrum tutorial of the silicon pn junction and the calculation of the dynamical matrix takes around a min. However when I try to calculate the dynamical matrix of a tiny graphene nanoribbon as attached it takes ages. I'm sure I'm making an error in the parameters of the dynamical matrix calculation.
I checked the ATK manual and it says that the number of repetitions should be given as the repetitions of the structure.
1. As I understand if I build an 6-atoms wide GNR and repeat it 3 times in C direction, I have to set the repetitions in the calculation of the dynamical matrix as (1,1,3), is it right? But when I do this, it takes ages to calculate hours and hours. (attachment 1)
2. And another problem is that when I build a GNR device as attached (attachment 2), the settings for the z-repetitions in the dynamical matrix in VNL seems disabled however the structure is 1-D and I have to set it as the number of repetitions of the unit sell in z-direction? Is it right? When I set the repetitions as (1,1,4) in the Editor, this calculation (attachment 2) also takes hours and hours.
I'd be very glad if you could tell me the trick about calcultaing the dynamical matrix in a min as in the Si pn junction tutorial, otherwise I cannot set it up and takes ages to calculate (and probably wrong). Couldn't manage to work this for a few days. Thanks.
6
General Questions and Answers / Re: atkpython stopped working error...
« on: October 1, 2015, 14:22 »
Thanks. Regards.
7
General Questions and Answers / Re: atkpython stopped working error...
« on: September 29, 2015, 09:47 »
Hi, thanks for checking the log file. It now works fine. My random solution was to delete .matplotlib folder in the user folder and then re-install ATK 2015.rc2. Then I guess the problem was with matplotlib libraries. Hope this helps somebody. Regards.
8
General Questions and Answers / Re: atkpython stopped working error...
« on: September 28, 2015, 10:04 »
Thanks. I saved the log file but it's 77MB and couldn't load here. Where should I send it? Thanks.
9
General Questions and Answers / Re: atkpython stopped working error...
« on: September 27, 2015, 13:23 »
No I didn't install any other library. In fact this error was first given when I tried 2015 rc1 version and in rc2, it seems the same problem. Perhaps I couldn't install rc1 properly and then couldn't uninstall it completely. Is there a way to uninstall everything (libraries and dependencies etc) other than the standard uninstall from the start menu? So that a clean install of rc2 can be done. Thanks.
10
General Questions and Answers / Re: atkpython stopped working error...
« on: September 25, 2015, 19:44 »
Thank you. Yes, a small problem (graphene nanoribbon bandstructure example.) I'm using Win7 in both desktop and laptop PC and desktop PC has 16GB RAM and i5 processor while laptop has 8GB RAM and again i5 processor. Both have free space on C drives. Error occurs on desktop PC while it has better RAM.
11
General Questions and Answers / atkpython stopped working error...
« on: September 25, 2015, 14:09 »
Dear friends, I installed the 2015 rc2 version and it constantly gives the following error in any simulation:
There's no problem when I run a simulation on my laptop but the above error is given on my desktop pc which has 16gb ram and a better processor. I uninstalled rc1 and installed rc2 and tried a lot but couldn't overcome this problem. I'd be glad if you could help. Best regards. Heinz.
Code
Calculating Density Matrix :
** Back Engine Exception : LU factorization failed
** Location of Exception : linearsystems.cpp:663There's no problem when I run a simulation on my laptop but the above error is given on my desktop pc which has 16gb ram and a better processor. I uninstalled rc1 and installed rc2 and tried a lot but couldn't overcome this problem. I'd be glad if you could help. Best regards. Heinz.
12
General Questions and Answers / Re: netcdf file open
« on: July 29, 2015, 09:51 »
Thanks Shant.
Have a good day.
Have a good day.
13
General Questions and Answers / Re: netcdf file open
« on: July 28, 2015, 13:42 »
Dear Anders,
Thank you for your response.
In principle, I think a product forum should differ from a general forum like physicsforums.org. Hence I reacted the way I did. In my opinion, support people could give more definite answers even to very simple questions since beginners to your product may not even know to build a water molecule. And it's normal.
I'm getting help for various academic software I use including Agilent and Suprem. and have never been given a google link. Of course it is the way you choose as CCO and your team about how to deal with customer questions. But as you know your treatment of your customers determines the future of your product. Most of the jobs ATK does can be done by Transiesta (installing and using takes much longer for the beginners) hence we know that the difference of using a commercial product vs a free one is the expectation of the quality of support.
In the earliest times of this forum support was better (5 years ago) but now simple questions (this depends on the answering person) are treated as unnecessary and spam and just given a google link. Please take these comments as constructive and friendly and civil.
Thanks.
Thank you for your response.
In principle, I think a product forum should differ from a general forum like physicsforums.org. Hence I reacted the way I did. In my opinion, support people could give more definite answers even to very simple questions since beginners to your product may not even know to build a water molecule. And it's normal.
I'm getting help for various academic software I use including Agilent and Suprem. and have never been given a google link. Of course it is the way you choose as CCO and your team about how to deal with customer questions. But as you know your treatment of your customers determines the future of your product. Most of the jobs ATK does can be done by Transiesta (installing and using takes much longer for the beginners) hence we know that the difference of using a commercial product vs a free one is the expectation of the quality of support.
In the earliest times of this forum support was better (5 years ago) but now simple questions (this depends on the answering person) are treated as unnecessary and spam and just given a google link. Please take these comments as constructive and friendly and civil.
Thanks.
14
General Questions and Answers / Re: netcdf file open
« on: July 28, 2015, 09:30 »
Ah, yes! There's something called google!
I asked it because the programs listed at the top of a google search do not properly open ATK nc files. Have you ever used any of them, Mr. Wellendorff?
It is just rude to post a google search link on a product support forum. Just repells people from your product. If you have an answer as a QW staff, please post it, otherwise no need to show how smart you are by showing your customers that there's someting called google.
I'm still expecting answers from real QW staff like Dr. Blom, etc.
I asked it because the programs listed at the top of a google search do not properly open ATK nc files. Have you ever used any of them, Mr. Wellendorff?
It is just rude to post a google search link on a product support forum. Just repells people from your product. If you have an answer as a QW staff, please post it, otherwise no need to show how smart you are by showing your customers that there's someting called google.
I'm still expecting answers from real QW staff like Dr. Blom, etc.
15
General Questions and Answers / Re: netcdf file open
« on: July 28, 2015, 09:02 »
Dear Shant
Thanks. Yes I want to move between different versions. Is there any program to view nc files?
Thanks. Yes I want to move between different versions. Is there any program to view nc files?