Messages

16

Installation and License Questions / 2016.3 old version

« on: April 14, 2017, 11:26 »

Hi I recently installed VNL 2016.4, but need 2016.3 to view some old files, but I can't find the installer anywhere. Could you give me a link to download 2016.3 ?

17

General Questions and Answers / User defined sets

« on: March 7, 2017, 15:05 »

To use user defined sets (in ATK-SE) is it possible to append them within the python file itself?
Say for example if one wants to run simulations on the cloud (ATK on-demand) reading the parameters from a local system won't be possible I suppose?

18

General Questions and Answers / Phonons no of displacements

« on: February 25, 2017, 19:58 »

Is it possible to control the number of small displacements in a phonon calculation?

19

General Questions and Answers / mobility calculations q point

« on: February 25, 2017, 16:47 »

In the manual

http://docs.quantumwise.com/tutorials/mobility/mobility.html

The q point for graphene is defined at (0.1, 0, 0) and e-ph coupling is found by step-wise simulating the bandstructure, phonon bandstructure and so, but if I want to do that all together with a single input file. Is it possible without prior knowledge of bandstructure or phonon BS.

Also how to know the q-point ? and which q-point couples with which k-point ?

20

General Questions and Answers / Re: Journal references for EDD

« on: February 25, 2017, 15:17 »

Okay, thanks.

21

General Questions and Answers / Re: delV_H and delV_E notation

« on: February 21, 2017, 15:33 »

That's exactly what I am asking calculations with 2015, viewer in 2015 is okay right?

22

General Questions and Answers / Re: delV_H and delV_E notation

« on: February 21, 2017, 15:21 »

I understand that. But does it mean old results are okay, I mean they are indeed the EDP and not the Hartree potential dff. right?

23

General Questions and Answers / delV_H and delV_E notation

« on: February 21, 2017, 15:05 »

Has the notation for electrostatic difference potential  (delVE) changed with ATK version 2015.x to 2016.x ?

Because earlier it's labeling showed delV_H (which wasn't entirely right as it wasn't Hartree pot. diff) in the viwer for EDP and now shows delV_e ?

Also sign seems reversed when I open old EDD files with new viewer. I can understand the change in labeling but not reversal in the sign.

 Please help on this confusion.

Old files viewed in an old version should be right though (apart from the labeling)?

24

General Questions and Answers / Journal references for EDD

« on: February 21, 2017, 13:56 »

Could you point to some Journal references for the electrostatic difference potential , Hartree difference potential calculations?

I can cite the ATK reference manual but that doesn't seem adequate, as I want the original paper references.

25

General Questions and Answers / Phonon trans without device?

« on: February 21, 2017, 11:33 »

Is it possible to implement phonon transmission spectra from a bulk configuration (like the T(e))?

26

General Questions and Answers / Local bandstrcture

« on: February 20, 2017, 14:47 »

Hi in the screenshot, what does sigma stand for?
Is it standard error? SD ?

27

General Questions and Answers / ATK Sabalcore no of nodes

« on: February 17, 2017, 18:45 »

Dear Sir,

What is the maximum available number of nodes and cores per node for running ATK on demand on Sabalcore?

I saw the tutorial
http://docs.quantumwise.com/guides/atk_on_demand/atk_on_demand_sabalcore.html

where it's said:

You can see the list of available nodes and corresponding details by logging ini via SSH to Sabalcore and use the command upnodes

but how to login to sbalcore via ssh ?

28

General Questions and Answers / Re: Total energy and energy cut-off

« on: February 15, 2017, 16:34 »

By converged you mean the error is reduced below a certain minimum tolerance value right? Or something else?

29

General Questions and Answers / Re: Bandstructure export data

« on: February 14, 2017, 22:06 »

Okay. Will do that.

30

General Questions and Answers / Total energy and energy cut-off

« on: February 14, 2017, 15:51 »

Is there any correlation between total energy of a system and the energy cutoff used in the simulations. Say I want to calculate the total energy of a large (50-60 atoms) supercell would there be any difference if I use a cutoff of 300eV in one case and 600eV in other for my LDA-PZ calculations?