Topics

1

General Questions and Answers / Why can not calculate the ElectronDensity of Bulkconfiguration using ATK-SE?

« on: March 25, 2012, 15:39 »

Why can not calculate the ElectronDensity of Bulk configuration using ATK-SE? But I found the ElectronDifferent Density can be calculated. see attachment as following.
What is the meaning of ElectronDifferentDensity if the Electron Density can not be calculated?

2

Scripts, Tutorials and Applications / How to get the value of work function with ATK 10.8.2

« on: December 29, 2010, 09:00 »

The script of work function calculating, getting from the QuantumWise wibsite, can run with ATK and VNL 2008.10 but fails with ATK 10.8.2 . How to calculate the work function with ATK 10.8.2?

3

Scripts, Tutorials and Applications / How to set the K point sampling for DOS calculating(version 10.8)

« on: August 26, 2010, 04:31 »

For ATK10.8, the K point samplings for DOS calculating and caculator setting are segregative. How to set the K point sampling for DOS calculating? Is it the same with the calculator setting? I has calcualted a semiconductor GNR(graphene nanoribbon). From band structure the energy gap is observed. But the energy gap miss when the same K point sampling is set for DOS calculating.

4

Scripts, Tutorials and Applications / How to del the data in nc file

« on: June 7, 2010, 11:41 »

With the ATK SE 2010.02 manual, the commond of 'nlread','nlsave'and 'nlprint' is for operating the relevant ATK files. But the wrong datas or unnecessary data like the trasmission spectrum,Molecular energy spectrum etc. will be deleted for reducing the storage space of nc file or easily dealing with a series of data after finishing ATK running. What can I do for that operation?

5

Scripts, Tutorials and Applications / calculating the PDOS with ATK2010.02

« on: April 2, 2010, 04:26 »

Pay attention to the changing syntax of ATK2010.02, I think the scripts of calculating Projected Density of States  should have corresponding changes. How to modify the script of PDOS in ATK2008?

Admin modification: Changed the subject from POS to PDOS to make searching for this easier

6

General Questions and Answers / How to optimize the structure with VNL2010.02?

« on: March 29, 2010, 10:45 »

With VNL2010.02 , I didn't find out the item of optimizing structure which I can easily see in older edition of VNL for example VNL2008.02. When I carefully read the tutorials of VNL2010.02, I also can not find out the related method of optimizing structure.

7

Scripts, Tutorials and Applications / An Error for calculating the current of LiH2 chain

« on: March 28, 2010, 07:36 »

According to the VNL2010.02 tutorial, I used the current.py after the calculating of transmission Spectrum for getting the current of LiH2 chain. The script of "current.py" is copied from tutorial as following:
from NanoLanguage import *

#read the transmission spectrum
transmission_spectrum = nlread("LiH2.nc",TransmissionSpectrum)[1]

#calculate current
current = transmission_spectrum.current()

#print results
print 'current = ', current

Dropping this script on the Job Manager produced the following error:
+ -------------------------------------------------------------
| NanoLanguageScript execution started
+ -------------------------------------------------------------
Traceback (most recent call last):
  File "c:\docume~1\admini~1\locals~1\temp\4130483409169978.py", line 4, in <module>
    transmission_spectrum = nlread("LiH2.nc",TransmissionSpectrum)[1]
IndexError: list index out of range
NanoLanguageScript execution failure
+ -------------------------------------------------------------
| NanoLanguageScript execution finished
+ -------------------------------------------------------------

Why did I fail in accordance with the operation of VNL2010.02 tutorial?