testwp.qe-forge.it
Main Page - QuantumEspresso
http://testwp.qe-forge.it/wiki/index.php
Log in / create account. Links, lecture notes, videos, examples used during Tutorials. Description of Input Data. More documentation on: PWCOND. Posting guidelines for the pw forum. Guidelines for reporting a problem or submitting a bug. Developer Resources: list of Projects. With Road Map, On Line. Additional info on Pseudopotentials. Notes on various Methodological Aspects. On the theoretical background of Quantum ESPRESSO. How to cite Quantum ESPRESSO. Of Quantum ESPRESSO applications.
testwp.qe-forge.it
| QUANTUMESPRESSO |
http://testwp.qe-forge.it/whatcanqedo.php
Vai al menu principale. WHAT CAN QE DO? WHAT CAN QE DO. Self-consistent total energies, forces, stresses;. Electronic minimization with iterative diagonalization techniques, damped-dynamics, conjugate-gradients;. Gamma-point and k-point sampling, and a variety of broadening schemes (Fermi-Dirac, Gaussian, Methfessel-Paxton, and Marzari-Vanderbilt);. Separable norm-conserving and ultrasoft (Vanderbilt) pseudo-potentials, PAW (Projector Augmented Waves);. Nonlocal VdW functionals using JuNoLo. Isoenthalpic...