QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: sweta on January 6, 2012, 19:33
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Hello all
Can you please tell me how we can find the value of conductance 'G' and HOMO, LUMO by calculating transmission spectra of molecular devices
Huang
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I strongly suggest you follow the tutorials, like
http://quantumwise.com/documents/tutorials/latest/ATKTutorialDevice
and
http://quantumwise.com/documents/tutorials/latest/MolecularDevice
It's all explained there. Also see the reference manual (http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.transmissionspectrum.html) for a more general discussion on how the current and conductance are related to the transmission spectrum.
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Thanx alot Sir.
As in your tutorial for molecular devices (Chapter 3), our calculation does not showing carbon, gold, hydrogen, sulphur in projection selector while calculating MPSH states. why it is so?
So how i should proceed further for calculating eigen states because our log file does not showing energy values like your manual log file.
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There is a small trick to that. If you start the Script Generator by dropping the original device configuration on it, and then remove it (select the DeviceGeometry block and press Delete on the keyboard), the projection selectors should be initialized correctly. After this you can insert "Analysis from File" and the Analysis blocks.
The problem is that without this, the widget doesn't know which configuration you have in the file, so it doesn't know what you can project on. The tutorial can be improved on this point, but I hope you manage now.
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Thank you sir. It solved the problem.
Also in the same tutorial (chapter 4) when i run the script, a self-consistent calculation to calculate I-V curve characteristics, the script is failed. why?
what is the solution for that?
What changes i should make in the script?
The failed log file is attached with this mail.
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The log file you sent contains no error messages...
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Sir you wrote in the manual (chapter 4 of ATK manual of molecular devices) that it will take overnight to run it (if not use parallel system) but our script finishes within 5 minutes and job manager showing script is failed.
so when i drop NC file by selecting analyzer to calculate I-V curve, it only shows a point.
Probably the reason for that the given script is unable to calculate current @ different voltages (if the loop is not working well)
so what changes i should take in the script??
Please help!
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Hm, your log file shows that it goes into the loop, sets the 0.2 V bias, and then just stops... Mysterious.
You didn't possibly, by any chance, run some other calculations at the same time, in the Job Manager? In this case, sometimes the log files can get mixed up, so that although it actually runs, the output goes into the other log window. Just a thought.
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Sir i am running only one script at a time
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I don't have the NC file handy (au_dtb_au.nc), which is used as input in this script; do you think you could send it to me using http://letscrate.com? My email is visible in my profile.
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Is this possible to attached NC file with this mail if not then i'll try to send it by http://letscrate.com
One more thing i want to know second time when i run the same script it shows
"This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information"
What does it mean and what is its solution
I attached the second failure script with this mail
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This is an indication that you don't have enough memory on the computer to run this script.
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Kindly tell me how much memory is required for simulating the I-V characteristic script (page 20, ATK manual for molecular devices)
Thanks in advance!
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If your computer has 4 GB you should be ok. Less than that, on Windows in particular, you might run out.
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I have core 2 duo processor 2.60 GHz and 6 GB RAM. Is it sufficient??
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Yes it should be, provided you also have 64-bit operating system.
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Hi ,
As per your suggestion I tried to install a trial license version of the ATK 11.8.2 software in a 64 bit computer. But its showing the following error
Licennse error: (Internal: 262 content: 1332665122 feature: VNL)
(Err:18) system clock has been set back
I have attached the screenshot of the error being thrown.
Please let me know that is this trail version license key is compatible with 64 bit computer??
Please reply at the earliest as our work is dependent on your valuable suggestions. Hoping for a prompt reply.
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The trial license for sure works on 64-bit, the problem has to do with the clock somehow. Please verify that the clock is correctly and accurately set, and make sure it is regularly (automatically) updated against a time server.
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Sir my system clock is accurately set and automatically updated against time server. But after installation it showing the same error message.
I have also tried this installation for other system but showing the same error.
Please find the screenshot of the updated time and error message.
Please help!