Messages

1

General Questions and Answers / Re: How to obtain the electron matrix elements of the Hamiltonian and overlap?

« on: June 9, 2014, 11:00 »

Thanks for your help! Now I got the Hamiltonian matrix as you suggested :
[[-0.01471202+0.j  0.00000000+0.j -0.00675525+0.j ...,  0.00000000+0.j
   0.00000000+0.j  0.00000000+0.j]
 [ 0.00000000+0.j -0.01471202+0.j  0.00000000+0.j ...,  0.00000000+0.j
   0.00000000+0.j  0.00000000+0.j]
 [ 0.00000000+0.j  0.00000000+0.j -0.01471202+0.j ...,  0.00000000+0.j
   0.00000000+0.j  0.00000000+0.j]
 ...,
 [ 0.00000000+0.j  0.00000000+0.j  0.00000000+0.j ..., -0.01471202+0.j
  -0.11215793+0.j  0.00000000+0.j]
 [ 0.00000000+0.j  0.00000000+0.j  0.00000000+0.j ...,  0.00000000+0.j
  -0.01471202+0.j  0.00000000+0.j]
 [ 0.00000000+0.j  0.00000000+0.j  0.00000000+0.j ...,  0.00000000+0.j
   0.00000000+0.j -0.01471202+0.j]]
[[ 1.+0.j  0.+0.j  0.+0.j ...,  0.+0.j  0.+0.j  0.+0.j]
 [ 0.+0.j  1.+0.j  0.+0.j ...,  0.+0.j  0.+0.j  0.+0.j]
 [ 0.+0.j  0.+0.j  1.+0.j ...,  0.+0.j  0.+0.j  0.+0.j]
 ...,
 [ 0.+0.j  0.+0.j  0.+0.j ...,  1.+0.j  0.+0.j  0.+0.j]
 [ 0.+0.j  0.+0.j  0.+0.j ...,  0.+0.j  1.+0.j  0.+0.j]
 [ 0.+0.j  0.+0.j  0.+0.j ...,  0.+0.j  0.+0.j  1.+0.j]]
Matrix size:  (32L, 32L)

It has been truncated and how to show its full text?

2

General Questions and Answers / Re: How to obtain the electron matrix elements of the Hamiltonian and overlap?

« on: June 8, 2014, 15:53 »

When I run HS.py, I always meet the error:

    K = NLEngine.Cartesian3D(ka,kb,kc)
AttributeError: 'module' object has no attribute 'Cartesian3D'


Anyone know the reason? My version is 13.8.1

3

General Questions and Answers / difference between I-V curves for periodic and nonperiodic central region

« on: March 28, 2014, 04:51 »

Dear all,

When buliding a device configuration in a two-probe system for I-V curve, the central region can or cannot be periodic in X and Y?

For example, what is the difference between the below two configurations? The up is periodic in X without boundary, while the down is terminated by H atoms along X. The obtained I-V curves are also given, and the results are indeed distinct.