fhi2upf

How To Install Fhi2upf.x In Debian, Ubuntu, Kali, Fedora And Raspbian?

How To Install Fhi2upf.x In Debian, Ubuntu, Kali, Fedora And Raspbian?

fhi2upf.x

Electronic-Structure and Ab-Initio Molecular Dynamics Suite

Maintainer: Debichem Team



Section: science

Install fhi2upf.x

  • Debian apt-get install quantum-espresso Click to copy
  • Ubuntu apt-get install quantum-espresso Click to copy
  • Kali Linux apt-get install quantum-espresso Click to copy
  • Fedora dnf install quantum-espresso Click to copy
  • Raspbian apt-get install quantum-espresso Click to copy

quantum-espresso

Electronic-Structure and Ab-Initio Molecular Dynamics Suite

Quantum ESPRESSO (formerly known as PWscf) is an integrated suite of computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials (both norm-conserving, ultrasoft, and PAW). Features include: * Ground-state single-point and band structure calculations using plane-wave self-consistent total energies, forces and stresses * Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves) * Various exchange-correlation functionals, from LDA to generalized-gradient corrections (PW91, PBE, B88-P86, BLYP) to meta-GGA, exact exchange (HF) and hybrid functionals (PBE0, B3LYP, HSE) * Car-Parrinello and Born-Oppenheimer Molecular Dynamics * Structural Optimization including transition states and minimum energy paths * Spin-orbit coupling and noncollinear magnetism * Response properties including phonon frequencies and eigenvectors, effective charges and dielectric tensors, Infrared and Raman cross-sections, EPR and NMR chemical shifts * Spectroscopic properties like K- and L1-edge X-ray Absorption Spectra (XAS) and electronic excitations

To install the latest version of fhi2upf.x in your favorite operating system just copy the fhi2upf.x installation command from above and paste it into terminal. It will download and install the latest version of fhi2upf.x 2022 package in your OS.