José Xavier Lima Neto

10 Questions 22 Answers 0 Followers

Questions related from José Xavier Lima Neto

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

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 5,689 0 View

Why are the lattice parameters shorter than crystal after optimization with Siesta code?

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 6,754 2 View

How to plot the dielectric function after Lanczos/Xpectrum calculations in Quantum Espresso?

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 5,217 3 View

How can I create the input file for Orca relaxed PES scan?

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 3,057 3 View

How can I calculate optical properties and get the correct PPs (Quantum Espresso)?

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 3,820 2 View

How can I get these Norm-Conserving pseudopotentials for Quantum Espresso?

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 7,186 8 View

Is there a free software to add atoms in CIF files?

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 7,861 3 View

How to obtain the lattice parameters from quantum espresso vc-relax calculation?

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 2,422 5 View

CIF file atoms without bonds in quantum espresso GUI?

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 2,385 3 View

How to decide the Electronic Temperature in Siesta calculations?

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 5,632 1 View