Messages

1

General Questions and Answers / mpsh eigenvalues corresponding to mpsh eigenstates

« on: September 5, 2023, 12:28 »

where to find mpsh eigenvalues corresponding to calculated mpsh eigenstates in single-molecule junction device calculation??

2

General Questions and Answers / Re: procedure to change bond lengths

« on: August 2, 2022, 12:40 »

Anybody plz let me know how to change bond-length keeping rest of the structure freezed in 2013.8 version. 

3

General Questions and Answers / Re: procedure to change bond lengths

« on: August 1, 2022, 12:03 »

Kindly replying at your earliest..

4

General Questions and Answers / procedure to change bond lengths

« on: July 29, 2022, 11:33 »

sir
kindly let me know for a MMM junction how can i change bond length of gold atom and anchor atom so that anchor atom distance with other connected atoms should not change.

PROBLEM EXPERIENCED :- when i change gold atom distance with anchor atom then selecting gold atom first followed by anchor atom,anchor atom moves and hence its bond length with other connected also changes.

please reply asap.

5

General Questions and Answers / Re: Displaced orbitals in Isosuface plot under eigenstate

« on: July 25, 2022, 12:43 »

sir

looking forward for your response. please help.

6

General Questions and Answers / Displaced orbitals in Isosuface plot under eigenstate

« on: July 23, 2022, 05:52 »

Dear sir
I am working on metal molecule metal junctions where I calculated Eigenstates. But the isosurface plot which I am getting is somewhat showing displaced orbitals. Corresponding to sidegroup attached orbitals appearing in opposite direction. As it is ongoing research work , I can’t share more detail. Please let me know if I can share detail through any other way!!! Plz revert back asap.

Regards

7

General Questions and Answers / Re: Defining Fermi level of gold electrodes

« on: June 12, 2022, 11:07 »

Dear Anders Blom

As you mentioned we need not set fermi level as giving electrode biases automatically sets it but in this attachment it is written the fermi level of electrodes was kept at -ve value of gold work function which is -5.31eV. how to do this?
kindly reply at your earliest.

regards

8

General Questions and Answers / Re: Defining Fermi level of gold electrodes

« on: June 9, 2022, 06:33 »

ATK staff kindly revert back.

9

General Questions and Answers / Defining Fermi level of gold electrodes

« on: June 8, 2022, 11:22 »

Dear Sir,

I am working on metal-molecule-metal junction. I want to know where to define the fermi level of gold electrodes as by default it uses 0 eV.
Please reply asap.

regards

10

General Questions and Answers / Re: calculating phonon spectrum

« on: June 2, 2022, 06:28 »

thanks for replying..

11

General Questions and Answers / calculating phonon spectrum

« on: June 1, 2022, 14:12 »

I have tried phonon spectrum calculation but my calculation fails after running for about 20 minutes.
I have attached the error message. kindly let me know the reason. how can i performthis calculation?