Topics

16

General Questions and Answers / ZT Calculation

« on: July 28, 2017, 19:46 »

Hi, again. I wonder if ZT values are correct with thermal conductance of electrons calculated with DFT and thermal conductance of phonons calculated with ATK classical.

17

General Questions and Answers / GGA.Half Method with device configuration

« on: July 28, 2017, 19:01 »

Hi. My device calculations aborted when I used gga.half method. Error message is below:
"** Back Engine Exception : The number of grid components must match.
** Location of Exception : spingrid3d.cpp:164



===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   PID 25821 RUNNING AT n716014
=   EXIT CODE: 6
=   CLEANING UP REMAINING PROCESSES
=   YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Aborted (signal 6)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions"

My script was attached. How can I solve this problem?
Thanks for helps.

18

General Questions and Answers / 2D Structures and Electrodes

« on: May 26, 2017, 03:20 »

Hi,
Which type of electrodes should I use for non-periodic 2D structures or nanosheets?
Thank you for any answers.

19

Scripts, Tutorials and Applications / Seebeck and some quantities depending temperature

« on: April 30, 2017, 15:38 »

I prepared a script to calculate quantities with changing temperature based on examples on this forum. I hope, this script will be useful and give inspiration to other users 

20

General Questions and Answers / Calculation Time

« on: April 6, 2017, 12:12 »

Hi. Nanosheet with 96 atoms has 48 reduced k points. Nanosheet with 72 atoms has 64 k points. Which one's dft calculation finishes early?

21

Future Releases / Random Function

« on: March 24, 2017, 11:38 »

Hi. I think a function deleting, rotating, doping, changing, replacing atoms randomly will be useful.

22

General Questions and Answers / MGGA and DFT-U

« on: March 24, 2017, 09:50 »

Hi, why does not DFT-U include MGGA (MGGA-U)?

23

General Questions and Answers / Hubbard-U Term, Spin Polarization and Geometry Optimization

« on: March 23, 2017, 13:30 »

Hi.
If we use Hubbard-U parameter (LDA-U, GGA-U) for dft calculation, should dft for  geometry optimization include Hubbard-U parameter?
Similar as above,  if we use spin polarization for dft calculation, should dft for  geometry optimization include  spin polarization?

24

General Questions and Answers / Interatomic potantials

« on: March 20, 2017, 09:13 »

Interatomic potentials can be used 2D and 1D structures?

25

General Questions and Answers / Sabalcore Problem

« on: March 3, 2017, 10:25 »

I enjoy quantumwise because it is a timesaver program. But I do not use this program more efficiently because of Sabalcore remote job manager error. Is there anyone who did not connect to remote job manager?

26

General Questions and Answers / Potential for interface

« on: December 19, 2016, 00:41 »

If there was not any potential for interface what should be done?

27

General Questions and Answers / Second Interface

« on: December 18, 2016, 22:46 »

How can I add second interface?