Messages

1

General Questions and Answers / Spin polarized Transmission spectrum

« on: June 30, 2021, 17:08 »

Hi,
I got the attached spin polarized transmission spectrum for my device. How to distinguish the properties of alpha and beta (transmission up and transmission down) electrons in the curves?

2

General Questions and Answers / Re: Energy Cut-off

« on: June 30, 2021, 17:00 »

Thanks for your reply

3

General Questions and Answers / Energy Cut-off

« on: June 23, 2021, 07:09 »

Hello,

I would like to ask if ATK expand the wavefunction in Plane-Waves (PWs) or not? If yes/no, then What is meant by Ecut (Energy Cut-off)?

Thanks

4

General Questions and Answers / Re: BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

« on: October 19, 2020, 20:20 »

Thanks for your reply.

I'm trying to reduce the memory usage based on the below tutorial:
https://docs.quantumatk.com/technicalnotes/advanced_performance/advanced_performance.html

5

General Questions and Answers / BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

« on: October 18, 2020, 17:13 »

Dear all,

I imported an .xyz file format.
But when I run the simulation I get the bellow error.

=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 452567 RUNNING AT uaeuhpccn044.cm.cluster
=   EXIT CODE: 9
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES

Please advise

6

General Questions and Answers / Re: Virus detection

« on: April 2, 2020, 07:32 »

I didn't realize that it has millions of atoms.
The truth is that I'm still in the first step (proposal) in this research idea. I want to make sure that I'll be able to design the virus using quantumwise and that the simulation time for each run  will be reasonable. I'm using high performance computer.
Below is another link for a much smaller file:
http://www.rcsb.org/structure/3MIW

Can you provide me with link, tutorial, or explanation to convert cif file to python.

Thanks

7

General Questions and Answers / Re: Virus detection

« on: April 1, 2020, 12:17 »

Thanks for your reply.
I want to get the python script for the rotavirus displayed in the following link:
http://www.rcsb.org/3d-view/4V7Q
 
I was able to download the cif file but I couldn't convert it to python.
Please advise how to convert it?

8

General Questions and Answers / Re: Virus detection

« on: March 29, 2020, 09:57 »

I would like to ask how did you convert .cif file to python file.
I'm trying with other types of viruses but I'm not getting it right.

Thanks

9

General Questions and Answers / Salt solution

« on: March 16, 2020, 07:25 »

Hi,

I'm conducting DNA bases detection using graphene nanoribbon field effect transistor.
The reviewer is suggesting to conduct the simulation in salt solution. Does the software provide me with this option. What is the best way to conduct this kind of simulation?

Thanks,
Asma

10

General Questions and Answers / Re: Virus detection

« on: March 16, 2020, 06:59 »

Many Thanks

11

General Questions and Answers / Virus detection

« on: March 10, 2020, 11:46 »

My plan is to build a field effect transistor using quantumwise software to detect viruses such as (HIV-influenza A). Does quantumwise database provide me with the required atoms or molecules to build the virus?


Thanks
Asma

12

General Questions and Answers / Re: Conductance from Transmision spectrum and IV

« on: November 13, 2018, 11:02 »

I'm using the z shaped device in this tutorial: https://docs.quantumwise.com/v2017/tutorials/vnl_graphene_transistor/vnl_graphene_transistor.html

I calculated the transmission spectrum for different configurations.
I need to calculate the conductance and current for different bias voltages so I'm using the below code:

transmission_spectrum = nlread("Device 1.hdf5",TransmissionSpectrum)[0]
temperature_list=numpy.linspace(300,300,1)*Kelvin
conductance_list=numpy.zeros(len(temperature_list))
current_list=numpy.zeros(len(temperature_list))
for i in range(len(temperature_list)):
    current_list=transmission_spectrum.current( electrode_temperatures=(temperature_list, temperature_list),electrode_voltages=(0.25*Volt,-0.25*Volt))
        conductance_list=transmission_spectrum.conductance( electrode_temperatures=(temperature_list, temperature_list),electrode_voltages=(0.25*Volt,-0.25*Volt))

I was getting the current from IV analysis but I was getting high conductance with low current. The relation was not direct proportion.
After using this code the results are direct proportion.
How can I be sure that my results are right?
Can I get current and conductance from same transmission spectrum at different bias voltages?

Thanks

13

General Questions and Answers / Conductance from Transmision spectrum and IV

« on: November 7, 2018, 07:34 »

Dear Experts,

I'm calculating the conductance for the device I built from the transmission spectrum. Using the below code:

transmission_spectrum = nlread("Device 1.hdf5",TransmissionSpectrum)[0]
temperature_list=numpy.linspace(300,300,1)*Kelvin
conductance_list=numpy.zeros(len(temperature_list))
#calculate the conductance for room temperature
for i in range(len(temperature_list)):
    conductance_list=transmission_spectrum.conductance(
        electrode_temperatures=(temperature_list, temperature_list))

Then I calculated the IV using Analysis, but the results doesn't make sense.
As G=I/V

For example I'm getting 1.94E-10 S conductance and 3.08E-11 current when applying 0.1 bias voltage.

Please Advise

14

General Questions and Answers / Re: Relaxation of devices using the OptimizeDeviceConfiguration

« on: October 31, 2018, 10:03 »

I got it. Thanks for your reply.

15

General Questions and Answers / Relaxation of devices using the OptimizeDeviceConfiguration

« on: October 30, 2018, 11:33 »

I built my device , then I noticed that I need to perform device relaxation. So I'm following the steps in the below link:
https://docs.quantumwise.com/tutorials/optimize_device_configuration/optimize_device_configuration.html

My questions are:
Why do we need to relax the device?
The papers I'm using as a reference are using DFT for device relaxation which is taking a looong time and not even finishing?!
Using ATK forcefield gave me quick relaxed device?
How can I make sure that my device relaxation is correct?

Thanks