I was optimizing MoTe2 in siesta Package.
Valence configuration for pseudopotential generation:
Cannot get gen_zval
Stopping Program from Node: 0
Hi, Sorry I don't have much experience in image processing. In my research, I need to combine 2 grayscale images(like attached images) into one! I came across the image fusion process. In the...
16 February 2021 7,317 7 View
I use GPES software in Autolab instrument. when i set cut off in chronopotentiometery to investigate charge/discharge of supercapacitor, the potential not receive to the determined cut off. how...
05 January 2021 2,496 4 View
Dear colleagues, Please answer it, will take less than 2 minutes, Please find attached the link below :...
10 December 2020 1,611 6 View
Self-training is a wrapper method for semi-supervised learning. First, a supervised learning algorithm is trained based on the labeled data only. This classifier is then applied to the unlabeled...
16 October 2020 3,225 3 View
I have a paper at the last stage of publication on Q1 journal and I was asked to add 2020 references regarded 6G and network ciding
03 October 2020 5,177 3 View
Dear All, In XRD data, How the addition of organic additive influenced the average size of the crystallites of metal electrodeposition (Electroplating)? Regards, Hani
26 August 2020 1,870 7 View
Dear All, I am looking for answer of two questions. Anyone has an idea or a reference about the following questions: 1- Does the size of the polymer (droplet) change in the emulsion...
26 June 2020 6,659 10 View
I have carbonized items in propylene glycol how can I clean it out?
03 May 2020 3,859 1 View
We plan to enter 10% of the data for a second time to gauge the error mistakes that could have happened. The data is already randomized and picked, but how should I enter the IDs that will be...
23 September 2019 1,681 3 View
I am looking for journals or any book with method for simultaneous detection of B vitamins using HPLC
16 June 2019 8,700 3 View
I'm a new siesta learner, I'm working on lithium-ion batteries, I have calculated adsorption energy but i am not able to calculate diffusion barrier of Li ion. kindly help me how to calculate...
14 January 2021 2,688 1 View
Hello, I'm calculating the interaction energy between molecule and graphene sheet using Eq. (E_i = (E_graphene + E_molecule) - (E_graphene+molecule). I have employed a numerical atomic orbital...
10 November 2020 8,467 2 View
I want to perform adsorption using DFT code but I can only create nanosheet like structure - supercells from primitive and use them to check their adsorbing selectivity towards certain gas. I...
06 June 2020 1,643 5 View
When we interact any 2D sheet with small molecule (eg. H2O, O2 ), Transnational vectors of whole system changes after optimisation. So can we consider for post calculation like PDOS plot, charge...
08 March 2020 3,066 2 View
Hi, I am new in SIESTA and using version 4.1-b4 for the transiesta calculation. But the following the tutorial videos, manual and examples the calculations are not getting completed properly...
15 January 2020 7,074 3 View
I'm a beginner in siesta code. I'm trying to simulate zigzag Zno structure using siesta. After optimization I found that Zn atoms form an unwanted bond which I think could be reason for incorrect...
03 January 2020 7,833 3 View
31 December 2019 8,109 3 View
What is significance of following parameters in *.out file after SIESTA run ???? (Free)E+ p_basis*V_orbitals = -6655.206619 (Free)Eharris+ p_basis*V_orbitals = -6655.206622 spin...
04 December 2019 7,481 1 View
I am working on g-C3N4 by SIESTA code. I optimized structure, E cut off and Monkhorst Pack(Na=3, Nb=3, Nc=1). I optimized Monkhorst Pack by single point calculations. I plotted band structure of...
10 November 2019 6,762 1 View
Heloo All, I want to study the electronic properties of double wall carbon nanotubes using SIESTA code. For that purpose i calculate the band gap. My band gap value differs from the literature....
10 November 2019 300 3 View