Quantum ESPRESSO Engine Manual 2024.1

Table of Contents:

• General
  • Release AMS2024.1
  • Release AMS2023.1
  • Required citations
• Installation & Execution
  • Installation with AMSpackages
  • How to run Quantum ESPRESSO via AMS driver
  • Manual compilation and installation
• 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
• AMS driver’s tasks and properties
  • Geometry, System definition
  • Tasks: exploring the PES
  • Properties in the AMS driver
• Quantum ESPRESSO Input
  • Pseudopotentials
  • K-space and k-point sampling
  • Control block: dipole/electric field
  • Electrons block: SCF convergence
  • System block (in the QuantumESPRESSO engine)
    • Cutoffs
    • Number of bands (nbnd)
    • Fractional occupation, smearing
    • Magnetization, spin, spin-orbit
    • Dispersion corrections
    • DFT functional (input_dft)
    • Exact exchange (EXX)
    • Dipole/charge corrections
  • Hubbard U, DFT+U
    • Example: DFT+U (Dudarev’s formalism)
    • Example: DFT+U+J (Liechtenstein’s formulation)
  • Properties: DOS, Band structure
    • Density of states: DOS, PDOS
    • Electronic band structure
  • Expert input for post-processing
    • DOS_X (dos.x)
    • PROJWFC_X (projwfc.x)
  • Differences between AMS and standalone QE
• Pseudopotential families
  • Summary tables
  • Dojo
  • GBRV
  • pslibrary-PAW
  • pslibrary-US
  • SG15
  • SSSP-Efficiency
  • SSSP-Precision
  • Complete list of included pseudopotential files
• Quick reference (migration guide)
  • Elements, coordinates, lattice, isotopes, charge, labels
  • Pseudopotentials
  • k-space sampling
  • Energy cutoff
  • Forces, stress tensor
  • Singlepoint
  • Geometry optimization
  • Constraints
  • Execution
• 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
    • Windows Security: Do you want to allow public and private networks to access this app?
    • Note: a single QE.Label is assigned to atoms of different species
    • using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
  • SCF convergence tips
    • Decrease Electrons%mixing_beta
  • 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 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

• Index