José Xavier Lima Neto

6 Questions 18 Answers 0 Followers

Questions related from José Xavier Lima Neto

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 6,746 2 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 3,050 3 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 7,173 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 7,853 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 2,415 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 2,362 3 View