I was optimizing MoTe2 in siesta Package.
Valence configuration for pseudopotential generation:
Cannot get gen_zval
Stopping Program from Node: 0
It aims at showing adequate explanation for the sake of linguistic analysis.
10 April 2024 2,805 1 View
#!/bin/bash #PBS -N graphne #PBS -l select=1:ncpus=4:mem=12000mb:scratch_local=6000mb #PBS -l walltime=1:00:00 #PBS -j oe module add vasp/5.4.4 hostname cd...
11 March 2024 1,082 2 View
there is a problem in my code and i dont know what is it ? if there is available code can you help me with it
17 December 2023 7,151 0 View
Er3+
14 December 2023 3,760 2 View
Hi Everyone, i am looking for cell lines for ear hair cells from humans. is there anything out there. It is not my field so i have no idea. I appreciate the help.
11 September 2023 9,353 0 View
PE or EVA hotmelt adhesive
08 July 2023 1,882 0 View
Hello, I am using the sensitivity analysis tool in Aspen Plus, the results are available successfully, however, the results tab in the sensitivity analysis section does now show any results, I can...
03 June 2022 6,702 1 View
Hi dear friends of research gate, My question is the follwing, Assuming I have the crystalographic data of organic crystal. How can I determine the dielectric axes angles with respect to the...
06 October 2021 3,632 0 View
I have a genetically modified mouse line that is showing a characteristic phenotype including low glycolysis levels of the T cells as shown by the glycolytic stress test. I want to test a...
22 September 2021 2,210 0 View
Hi I'm working on cell scaffolds and l used Darcy and solid physics for modeling and I'm using Livelink COMSOL with MATLAB for material update (Young module) and I used the following code to set...
17 August 2021 5,068 2 View
Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...
27 July 2024 5,748 0 View
I am very new to the material modelling in GDIS. So, I want to learn how to model a nanostructure specifically core-shell in GDIS.
28 June 2024 5,224 0 View
HOW TO FIND ZERO POINT ENERGY AND ENTROPY IN SIESTA WHICH REQUIRED FOR GIBBS FREE ENERGY CALCULATION ?
15 May 2024 3,188 1 View
Can anyone share how to calculate the elastic constants/ mechanical properties using SIESTA code?
07 May 2024 9,772 4 View
On the page I currently cannot download it, or if you can guide me to generate it.
21 February 2024 4,374 0 View
How to run DFT-D3 with SIESTA code?
29 December 2023 1,968 2 View
How much power full laptop or workstation laptop is good for fast simulations in physics and chemistry as well as to run siesta, virtual machine, Ubuntu and linex please?
04 December 2023 3,202 3 View
I don't understand how I can do it
09 September 2023 3,265 1 View
Dear Siesta users, I'm trying to perform the optimization of a unit cell composed of four molecules of a neurotransmitter (for reference, the type of crystal is similar to: J. Appl. Phys. 129,...
12 July 2023 6,787 2 View
Siesta Density functional Theory DFT
06 June 2023 6,995 0 View