Quantum ESPRESSO Engine Manual 2025.1¶
Table of Contents:
- General
- Installation & Execution
- Examples
- Single-Point Calculation + Band Structure
- Lattice Optimization of Silicon
- DFT+U (Hubbard U) Calculation for Anti-ferromagnetic FeO
- Pseudopotential Selection
- Slab With Dipole Correction, Work Function
- Numerical Calculation of Phonons
- Analytical Calculation of Phonons Using DFPT
- IR/Raman Spectra
- PESScan: volume scan
- Replay
- Born-Oppenheimer Molecular Dynamics
- PES Exploration
- AMS driver’s tasks and properties
- Quantum ESPRESSO Input
- Quantum ESPRESSO Properties
- Pseudopotential families
- Quick reference (migration guide)
- Frequently Asked Questions
- General questions, licensing
- Do I need to pay for Quantum ESPRESSO?
- Are all Quantum ESPRESSO features supported?
- How do I convert my old Quantum ESPRESSO inputs to the new AMS2024 format?
- Can I run Quantum ESPRESSO with GPU acceleration?
- Where is Quantum ESPRESSO installed? Where can I find pw.x etc.?
- How do I run standalone Quantum ESPRESSO without going through the AMS interface?
- How do I calculate the band structure with hybrid functionals?
- How do I use functionals from libxc?
- The program is always running in serial (using 1 core) ?
- Warnings and notes
- SCF convergence tips
- Errors
- pw.x: error while loading shared libraries: libmkl_scalapack_lp64.so.1: cannot open shared object file: No such file or directory
- Error in routine bands (1): The bands code with constrained magnetization has not been tested
- Error in routine c_bands (1): too many bands are not converged
- Error in routine offset_atom_wfc (1): Mismatch between the requested and available manifolds
- Error in routine phq_readin (1): The phonon code with Grimme’s DFT-D3 is not yet available
- Error in routine projwave (1): Cannot project on zero atomic wavefunctions!
- Error in routine set_occupations (1): smearing requires a vaklue for gaussian broadening (degauss)
- Error in routine setup (1): forces for hybrid functionals + US/PAW not implemented
- Error in routine sym_rho_init_shell (2): lone vector
- Error in routine system_checkin (12): ntyp too large, increase NSX
- ERROR: ‘EngineRestart’ option to restart a calculation from a previous wave function requires the .save directory
- I get a different error
- General questions, licensing