Messages

1

General Questions and Answers / About the time cost

« on: August 7, 2013, 11:29 »

I am simulating a field effect transistor using ATK 12.2. If I increase the gate dielectric thickness, will it take longer time to get convergence? If so, by how much will the time cost increases?

2

General Questions and Answers / Can ATK deal with Kondo effecct?

« on: October 29, 2012, 12:26 »

  I have simulated the spin electronic transport of a carbon chain ( a small number of carbon atoms). But the spin-polarized DFT theory treats spin-up and spin-down populations separately on the mean-field level and this approximation is too rough neglecting fluctuations between different spin polarization. The Kondo effect maybe exsit in the carbon chain, so can the results simulated by atk make sense?

3

General Questions and Answers / Re: A question about atk-se

« on: May 26, 2012, 21:59 »

OK, I got it. Thanks very much for the answers

4

General Questions and Answers / A question about atk-se

« on: May 25, 2012, 18:14 »

  I found that the time computing transmission spectrum with no scf in atk-se is much longer than that in atk-DFT for the same structure. Is it right, or there is something wrong with my structure or my atk-se script.
 

5

General Questions and Answers / Re: error for help

« on: June 24, 2011, 08:55 »

I have got it! Thank you Very much !

6

General Questions and Answers / Re: error for help

« on: June 22, 2011, 15:02 »

Here is my script, thanks!

7

General Questions and Answers / error for help

« on: June 22, 2011, 14:06 »

Dear support,

For some reason my program stops working when I run the script of ATK11.2. The job exited after several seconds and shows the error below:

 terminate called after throwing an instance of 'MathException'
/home/zxgao/QuantumWise/atk-11.2.0/atkpython/bin/atkpython: line 3:  2733 Aborted                 PSEUDOPOTENTIALS_PATH=$EXEC_DIR/../share/pseudopotentials GPAW_SETUP_PATH=$EXEC_DIR/../share/gpaw-setups/ PYTHONHOME=$EXEC_DIR/.. PYTHONPATH= LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atkpython_exec $*


In the output file :

Calculating Eigenvalues    :

** Back Engine Exception 541 : Diagonalization error, overlap matrix not positive definite, try to increase interaction_max_range
** Location : mathutils.cpp:1123

I increased interaction_max_range from 10 to 100, but it still doesn't work.   

So what's the problem and how can I solve it?
Thank the administrator very much.

8

General Questions and Answers / Re: Bus error

« on: May 20, 2011, 08:28 »

Yes, I use a 64-bit operating system. The error is reproducible, and sometimes the fault is a segmentation fault. I found that the fault disappeared after I changed the size of our model smaller.

9

General Questions and Answers / Re: Bus error

« on: May 19, 2011, 15:03 »

  Thank you for your reply. My linux version is centos 5.0. My memory size is 70 G, and my harddisk size is 60G. I think this is enough for my model containing 520 atoms. I use LDA approximation and SZ orbital.
  OK, I will upgrade the version to 11.2.3 to have a try.

10

General Questions and Answers / Bus error

« on: May 16, 2011, 04:21 »

  I am using ATK11.2 to simulate dual-gated FET model. When I run the script, the job exited after several hours. The out file shows the error below:

+------------------------------------------------------------------------------+
|   0 E = -815.297 dE =  1.000000e+00 dH =  3.274853e-02                       |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Eigenvalues    : ==================================================
Calculating Density Matrix : ==================================================

/home/zxgao/QuantumWise/atk-11.2.0/atkpython/bin/atkpython: line 3:  1196 Bus error               PSEUDOPOTENTIALS_PATH=$EXEC_DIR/../share/pseudopotentials GPAW_SETUP_PATH=$EXEC_DIR/../share/gpaw-setups/ PYTHONHOME=$EXEC_DIR/.. PYTHONPATH= LD_LIBRARY_PATH=$EXEC_DIR/../lib $EXEC_DIR/atkpython_exec $*

So what's the problem and how can I solve it?
Thank the administrator very much.

11

General Questions and Answers / Re: How to set the spins of the right and left electrode atoms respectively?

« on: May 11, 2011, 08:34 »

OK, thank you very much.

12

General Questions and Answers / How to set the spins of the right and left electrode atoms respectively?

« on: May 11, 2011, 03:57 »

  In atk 11.20, I want to set the spins of the right electrode atoms up, and the spins of the left electrode atoms down. In atk 2008.10, I can realize this trough revising the spins in the script file, but I can only revise the initial scaled spins in the script file of the new version, and the initial scaled spins only contain the left electrode atoms. How can I realize this? Thanks a lot.