76
General Questions and Answers / Re: Graphyne
« on: April 17, 2018, 17:14 »
Yes for sure.
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77
General Questions and Answers / Re: Graphyne
« on: April 17, 2018, 14:32 »
Thanks Petr.
So how can I fix it? I used different k-points such as 1, 17, 15 or 1, 18, 16 or 1, 23, 21 but the output band structure did not change.
So how can I fix it? I used different k-points such as 1, 17, 15 or 1, 18, 16 or 1, 23, 21 but the output band structure did not change.
78
General Questions and Answers / Graphyne
« on: April 16, 2018, 12:41 »
Hello,
I have recently calculated the bandstrucutre, DOS and transmission of a Graphyne by DFT-1/2 method. The output results show a 0.2eV band gap in DOS and transmission but in bandsturture I got 0.77eV! Why the values of the band gap are not equal? I attached the results.
I have recently calculated the bandstrucutre, DOS and transmission of a Graphyne by DFT-1/2 method. The output results show a 0.2eV band gap in DOS and transmission but in bandsturture I got 0.77eV! Why the values of the band gap are not equal? I attached the results.
79
General Questions and Answers / Pb element
« on: April 5, 2018, 13:50 »
Hello,
I used Pb(alpha) from database and repeated it in 3 dimensions. It seems that there is no chemical bond between the Pb atoms! Is it a correct structure?
I used Pb(alpha) from database and repeated it in 3 dimensions. It seems that there is no chemical bond between the Pb atoms! Is it a correct structure?
80
General Questions and Answers / Re: Bismuth
« on: March 14, 2018, 21:09 »
Thanks a lot dear Ulirk. Do you think if I construct a BiNW in other software like Material Studio it is possible to continue my calculation in ATK?
81
General Questions and Answers / Re: Bismuth
« on: March 6, 2018, 18:57 »
Thank you Ulrik.
I am completely confused about this issue
I am completely confused about this issue
82
General Questions and Answers / Re: Bismuth
« on: March 6, 2018, 15:27 »
Yes, this ref. [10.1088/1361-648X/aa4e63, Electronic and structural properties of rhombohedral [111] and [110] oriented ultra-thin bismuth nanowires]. Fig. 1a in that paper shows the BiNW in [1 1 1] orientation after relaxation.
83
General Questions and Answers / Re: Bismuth
« on: March 6, 2018, 14:16 »
Hi,
The structure has been relaxed. The attached image shows the structure after relaxation. As you can see the structure has a lot of distortions! I attached the script file of the structure after fully relaxation.
The structure has been relaxed. The attached image shows the structure after relaxation. As you can see the structure has a lot of distortions! I attached the script file of the structure after fully relaxation.
84
General Questions and Answers / Re: Bismuth
« on: March 1, 2018, 21:26 »
Dear Jess,
Thank you so much for your helpful suggestions. I will run your script.
Thank you so much for your helpful suggestions. I will run your script.
85
General Questions and Answers / Re: Bismuth
« on: February 26, 2018, 12:42 »
Dear ATK experts please tell me what should I do?
Thanks
Thanks
86
General Questions and Answers / Re: Bismuth
« on: February 22, 2018, 20:10 »
Dear Ulrik,
In the given paper authors used OpenMX package with numerical atomic orbital (NAO) basis sets and DFT/LDA method. I used OMX medium basis set in ATK with DFT/LDA method. I have changed my method to DFT/GGA and DFT/mGGA with and without spin orbit interaction (SOC) but the band gap value did not change noticeably. Beside that I repeated my calculation with Tier 4 basis set. I attached the script in my previous message.
In the given paper authors used OpenMX package with numerical atomic orbital (NAO) basis sets and DFT/LDA method. I used OMX medium basis set in ATK with DFT/LDA method. I have changed my method to DFT/GGA and DFT/mGGA with and without spin orbit interaction (SOC) but the band gap value did not change noticeably. Beside that I repeated my calculation with Tier 4 basis set. I attached the script in my previous message.
87
General Questions and Answers / Re: Bismuth
« on: February 19, 2018, 18:27 »
Hi, I followed the steps and build a BiNW with 1.1nm diameter in [1 1 1] direction. I calculated the band structure of the NW but the value of the band gap is quite different with the value that mentioned in the [10.1088/1361-648X/aa4e63, Electronic and structural properties of rhombohedral [111] and [110] oriented ultra-thin bismuth nanowires].
I attached the script file and the band structure image.
Please help me what should I do?
I attached the script file and the band structure image.
Please help me what should I do?
88
General Questions and Answers / Re: Bismuth
« on: February 12, 2018, 08:10 »
ATK expert,
Could you please help me how I can build a bismuth nanowire in [110] and [111] directions?
Many thanks
Could you please help me how I can build a bismuth nanowire in [110] and [111] directions?
Many thanks
89
General Questions and Answers / Re: Bismuth
« on: February 9, 2018, 10:32 »
Thanks Berna but as I know to build a nanowire in VNL we need a structure in cubic form (simple, Fcc, Bcc).
90
General Questions and Answers / Bismuth
« on: February 9, 2018, 10:09 »
Hello,
I tried to build a Bismuth nanowire but it is not possible in VNL due to lattice structure of Bi (Rehombohedral). Is there any solution for this problem in VNL?
Thanks
I tried to build a Bismuth nanowire but it is not possible in VNL due to lattice structure of Bi (Rehombohedral). Is there any solution for this problem in VNL?
Thanks