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Questions related from José Xavier Lima Neto
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...
28 July 2024 5,691 0 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,...
13 July 2023 6,757 2 View
Dear QE users, I want to plot the optical properties of a crystal. I'm working with ultrasoft pps, so the only option I found to obtain it was to calculate these properties using the...
28 April 2023 5,218 3 View
Dear Orca users, I'm new to ORCA... I want to perform a relaxed PES scan rotating 5 diedra angles 360º of many molecules. I read in the manual that I should add in the input file the diedra...
18 December 2022 3,058 3 View
Dear, I'd like to calculate the optical properties of a crystal structure using the Quantum Espresso package. Most of the tutorials I've seen used the epsilon.x function. However, I read a...
21 April 2022 3,822 2 View
Dear all, I'm trying to reproduce the following paper, but using Quantum Espresso instead of CASTEP: DFT Calculations of the Structural, Electronic, Optical and ... Unfortunately, I couldn't...
04 December 2021 7,188 8 View
Dear, I'm trying to create an input file of an organic molecule for Quantum Espresso using its CIF file. However, in CCDC and GDIS (software that I use to convert CIF for QE input), it does not...
27 October 2021 7,863 3 View
Dear all, I performed a vc-relax calculation using QE of an ice crystal (hexagonal lattice: ibrav=4). The result was= CELL_PARAMETERS (alat= 14.77765829) 0.964571031 0.000000000...
25 July 2021 2,426 5 View
Dear, I'm trying to use Burai 1.3 and quantum Vitas to create Quantum Espresso input from a crystal CIF file. However, when I opened the file (attached), I couldn't recognize the molecules, only...
28 November 2020 2,388 3 View
Dear Siesta users, I'm new using Siesta. I read some tutorials and the manual, but I don't understand how to set the Electronic Temperature properly. It is a smearing function, that is quite...
01 January 1970 5,633 1 View