Messages

1

General Questions and Answers / Re: Electron Difference Density

« on: June 7, 2013, 07:10 »

THANKS..but I took this molecule just for example to clear my doubt, the structure which Iam simulating is metal CNT metal device with gas adsorption and it contains around 700 atoms..

2

General Questions and Answers / Re: Electron Difference Density

« on: June 6, 2013, 12:41 »

actually Iam using extended huckel because of time constraint.. and in that it does not calculate electron density
so is there any method or formula to find amount of charge, using EDD graph/data

3

General Questions and Answers / Re: Forward and Reverse Biasing a Device

« on: June 6, 2013, 12:18 »

Ohhh..ok ok I got that, I am biasing the device right to left..
        " calculator(electrode_voltages=(-0.5*voltage,0.5*voltage))"... thats why I was getting negative voltage and current...
thanks sir..

4

General Questions and Answers / Forward and Reverse Biasing a Device

« on: June 4, 2013, 21:27 »

Hello
 I have to calculate  the i-v characteristics for positive bias (0 to 1 V) and I used the " for bias in numpy.linspace(0.,1,10)*Volt:" command
but in the analyzer panel its showing the i-v characteristics for negative bias (-1 to 0 V) why this is happening please explain..? 

5

General Questions and Answers / Re: Electron Difference Density

« on: May 28, 2013, 08:47 »

Thanks Sir...
    Is there any way to find the charge distribution from Electron Difference Density graph.

6

General Questions and Answers / Electron Difference Density

« on: May 11, 2013, 09:29 »

Sir please tell me, what this Electron Difference Density evaluates..?
if it finds the probability of the presence of electron, then with the attached C-O molecule there has to be blue surface near gold side (electronegativity--2.54) and red surface near carbon(electronegativity--2.55) but it is giving something Iam not able to understand... so please explain.. 

7

General Questions and Answers / Re: Taking avg from 3D grid

« on: April 17, 2013, 12:53 »

THANKS..

8

General Questions and Answers / Re: Taking avg from 3D grid

« on: April 17, 2013, 08:21 »

In the 3-D grid if we need to find the mean over a selected potion and not the whole ... then how we can do that..

9

General Questions and Answers / Re: Taking avg from 3D grid

« on: March 20, 2013, 09:12 »

Thanku... sir

10

General Questions and Answers / Taking avg from 3D grid

« on: March 19, 2013, 07:44 »

Sir please help me to understand, how you are obtaining avg. values from the Electrostatic Difference potential, through the code given in the mannual..
http://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.electrostaticdifferencepotential.html 

11

General Questions and Answers / Re: Electron and Hole Current

« on: March 5, 2013, 07:19 »

thanku Sir

12

General Questions and Answers / Electron and Hole Current

« on: March 4, 2013, 13:18 »

hello Everyone
I made a gold-ZigZag CNT-gold and calculated its IV characteristics, now I need to know the contribution of electrons and holes to that current.. so is there any way in ATK to get electron and hole current separately.. 

13

General Questions and Answers / Re: Segmentation fault

« on: February 11, 2013, 06:14 »

thanku sir !!! it actually worked and now simulations are running

14

General Questions and Answers / Re: Segmentation fault

« on: February 9, 2013, 11:38 »

OK!!! here are the commands I followed

15

General Questions and Answers / Re: Segmentation fault

« on: February 8, 2013, 13:11 »

attached are the steps i followed... plz. check