Messages

1

General Questions and Answers / Re: The SpinMatrix is NONCOLLINEAR, hence it can only be accessed with ALL_SPIN

« on: October 22, 2012, 14:44 »

Unless you are interested in noncollinear spin, make sure to select "Polarized" spin in the Script Generator, nothing else.

thanks for your help
yeah, I am intersted in noncollinear spin, so what shall I do, looking forward to your help!

2

General Questions and Answers / Re: The SpinMatrix is NONCOLLINEAR, hence it can only be accessed with ALL_SPIN

« on: October 22, 2012, 14:43 »

thanks for your help
yeah, I am intersted in noncollinear spin, so what shall I do, looking forward to your help!

3

General Questions and Answers / The SpinMatrix is NONCOLLINEAR, hence it can only be accessed with ALL_SPIN

« on: October 22, 2012, 13:41 »

hello，all
I am using ATK12.8.2b to calculate transmission spectrum, but it always return this error,what shall I do?
+------------------------------------------------------------------------------+
|                                                                              |
| Transmission Spectrum Analysis                                               |
|                                                                              |
+------------------------------------------------------------------------------+

                            |--------------------------------------------------|
Calculating Transmission   :
** Back Engine Exception : The SpinMatrix is NONCOLLINEAR, hence it can only be accessed with ALL_SPIN
** Location of Exception : spinmatrix.h:382

** Location of Exception : src/math/spinmatrix.h:382



This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information.

4

General Questions and Answers / spin orbit coupling

« on: June 29, 2012, 03:23 »

Dear everyone
       Can I calculate the transmission spectrum with ATK which considers spin orbit coupling?
if so , how to add spin orbit coupling?

5

General Questions and Answers / Re: Could VNL be used to construct capped tube?

« on: April 20, 2011, 15:17 »

      Very thanks for your help!But I still can't solve the problem.
      In ATK,when we build a nanotube, the nanotube is always parallel to Z axis.While it's not easy to set the hemispere I get from the fullerene perpendicular to Z axis.Do you have any good method?
      I place the hemisphere to the nanotubethen place it roughly where I need it at the end of a corresponding diameter nanotube, and use the Brenner potential in ATK 11.2 to relax the geometry,but the result is not what I want.The cap are destoried.What shall I do?

6

General Questions and Answers / Could VNL be used to construct capped tube?

« on: April 18, 2011, 06:11 »

Hello everyone:could VNL be used to construct capped tube?

7

General Questions and Answers / could transmission spectrum be negative?

« on: March 28, 2011, 15:08 »

Dear everyone:
      I have a question about transmission spectrum.The value of transmission spectrum I calculated is below zero at some points.(where the energy is -1.6ev and 0.4ev) may it be ture?