31
General Questions and Answers / DFT and Temperature
« on: October 13, 2017, 18:28 »
Hi. What is temperature of DFT for ATK?
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32
Future Releases / New Type Computers
« on: September 10, 2017, 08:34 »
Hi. New computers have solid state drivers. Because of their prices, they are not keeping more data. Some people like me may prefer using these limited computers as a presentation device. But while one is making a speech, a demonstration can be needed to. I think linux and windows portable Atomistix or only a viewer which is lighter will be great for these devices. Portable softwares in usb can be run after find a license file in computer.
(For fun: I bought a 32 GB device which is actually approximately 29 GB. . Windows send 14 GB updates to this device.
I do not know why still manufactures are thinking 1 kilo bit= 1000 bayt but computers are persisting 1 KB is 1024 bayt. Now I am using only ubuntu.)
(For fun: I bought a 32 GB device which is actually approximately 29 GB. . Windows send 14 GB updates to this device.
I do not know why still manufactures are thinking 1 kilo bit= 1000 bayt but computers are persisting 1 KB is 1024 bayt. Now I am using only ubuntu.)
33
General Questions and Answers / Re: Hubbard U
« on: August 21, 2017, 13:07 »
Atomic number of fluorine is 9. Its orbital configuration is 1s2 2s2 2p5. Then you don't need to use Hubbard term for fluorine, either.
34
General Questions and Answers / Re: Hubbard U
« on: August 21, 2017, 12:13 »
I think you do not need Hubbard U correction for carbon and its allotropes. Because C atoms do not have d or f orbitals.
35
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.
36
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.
"** 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.
37
Plugin Development / Re: Gold nanoparticle coupled with graphene
« on: May 29, 2017, 19:40 »
Step 4- OptimizeGeometry ---> Atomic Constraint Editor (step4.png)
(Sorry, all files are too large to send one post)
(Sorry, all files are too large to send one post)
38
Plugin Development / Re: Gold nanoparticle coupled with graphene
« on: May 29, 2017, 19:38 »
Step 3- Send the structure to scrip generator (step3.png)
39
Plugin Development / Re: Gold nanoparticle coupled with graphene
« on: May 29, 2017, 19:37 »
Hi. I hope I could help you. My structure has no sense but an example.
Step 1- Create your structure (step1.png)
Step 2- Select gold atoms and tag them by selection tools (step2.png)
Step 1- Create your structure (step1.png)
Step 2- Select gold atoms and tag them by selection tools (step2.png)
40
Plugin Development / Re: Gold nanoparticle coupled with graphene
« on: May 27, 2017, 10:44 »
Hi. You can tag gold atoms. Then you should look constraint editor options in geometry optimization plugin. You will see tagged atoms. Fixing these atoms is a solutions.
41
General Questions and Answers / Re: 2D Structures and Electrodes
« on: May 26, 2017, 11:51 »
http://docs.quantumwise.com/tutorials/gf_surface/gf_surface.html
A sentence from this page is
"In contrast, the Green’s function surface model consists of a single surface region attached to an electrode (a fully periodic bulk)."
I understood I need fully periodic electrodes for device transport calculatin. But non device configuration doesn't give good configurations for non-periodic structures. Then should I use 2D periodic electrodes with creating interfaces to non-periodic structure or like attaching molecules, attach bulk electrodes to the structure?
A sentence from this page is
"In contrast, the Green’s function surface model consists of a single surface region attached to an electrode (a fully periodic bulk)."
I understood I need fully periodic electrodes for device transport calculatin. But non device configuration doesn't give good configurations for non-periodic structures. Then should I use 2D periodic electrodes with creating interfaces to non-periodic structure or like attaching molecules, attach bulk electrodes to the structure?
42
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.
Which type of electrodes should I use for non-periodic 2D structures or nanosheets?
Thank you for any answers.
43
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 
44
General Questions and Answers / Re: Thermal conductivity: dependence on temperature
« on: April 6, 2017, 19:27 »
These two articles have different results for lattice conductivity of PbTe
http://pubs.rsc.org/en/Content/ArticleLanding/2012/EE/C2EE22495J#!divAbstract (fig. 7c)
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.205203 (fig. 5)
Is there any setting about volume in your calculation?
http://pubs.rsc.org/en/Content/ArticleLanding/2012/EE/C2EE22495J#!divAbstract (fig. 7c)
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.205203 (fig. 5)
Is there any setting about volume in your calculation?
45
General Questions and Answers / Re: Thermal conductivity: dependence on temperature
« on: April 6, 2017, 18:44 »
Which material did you use?