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Documentation
code
 The Atomic Spheres Approximation
 Implementation of Dynamical Mean Field Theory
 Full Potential LMTO Capabilities
 Full Potential Overview
 The RPA and RPA+BSE Dielectric functions
 Including ladder diagrams in W
 Implementation of the GW Approximation
 The ASA Crystal Green's function program lmgf
 The ASA layer Green's function program lmpg
 The empirical tightbinding code tbe
 User's guide for GW code, lmgw.sh
An introduction to lmgw.sh
uncategorised
input
 Command Line switches
 Questaal Data files and their Formats
 The GWinput file
 The blm utility and the init file
 The Input File (CTRL)
 Syntax of the Input File
 The File Preprocessor
 Specifying Lattice and Site Information
 Symmetry Line Files
misc
 The ccomp processor
 The fplot utility
 Fitting energies to classical model Hamiltonians
 The supercell and superlattice maker lmscell
 The mcx matrix calculator
 The polynomial fitting program pfit
 The plbnds utility
 The pldos utility
 The rdfile and rdcmd utilities
numerics
 Brillouin zone integration
 Syntax of integer lists
 Jigsaw Puzzle Orbitals
 On Rotations
 Selfconsistency
 Smooth Hankel Functions
 Spherical Harmonics
 Spin and Spin Orbit Coupling
outputs
 Annotated GW output
Output from lmgw, mostly for 1shot GW calculations.
 Annotated standard output, program lmf
The standard output from the PbTe tutorial is annotated.
 Annotated standard output, program lmfa
The standard output from lmfa for the PbTe tutorial is annotated
 Annotated standard output, program lmfg
properties
Tutorials
application
 Elastic Constants and Electronic Contribution to Specific Heat in Al
Two of the three independent elastic constants in Al are calculated.
 Making a Fermi Surface for spin polarized Fe
Outlines steps to generate a Fermi surface for Fe, using either the ASA or FP programs.
 Nb/Fe Superlattice
a preparatory tutorial to set up the superlattice for transport in a Nb/Fe multilayer
 Nb/Ni Superlattice
a preparatory tutorial to set up the superlattice for transport in a Nb(110)/Ni(111) multilayer
 Dielectric function and other optical properties with a band code
 NonEquilibrium Optical Properties
asa
 Introductory ASA Tutorial
Demonstrates how to set up and run band calculation using the lm program.
 ASA calculation for CsPbI3 in cubic and pseudocubic structures
ASA and FP band structures, as as a setup to later tutorials
 Generating Energy Bands in the ASA
How to generate energy bands in PbTe using the ASA program lm.
 LevenbergMarquardt fitting of ASA Hamiltonian to QSGW Energy Bands
Tutorial demonstrating the fitting to QSGW band structure with the ASA, applied to CsPbI.
 SelfConsistency With Approximate Linear Response
How to accelerate convergence to selfconsistency in the ASA by estimating the static dielectric function.
 SelfConsistent ASA calculation for PbTe
Introductory tutorial demonstrating the lm program applied to PbTe.
 ASA Partial DOS
An introduction to generating partial DOS with lm.
gw
 Transverse susceptibility and spin waves
Transverse susceptibility and spin waves
 Optics and resolved DOS in Fe
Shows various ways in which DOS can be decomposed.
 Introductory GW tutorial: LDAbased GW for Si
A basic tutorial on 1shot GW calculations starting from the LDA.
 The RPA and RPA+BSE Dielectric functions
How to compute dielectric functions including ladder diagrams.
 Making the dynamical GW self energy
Make the dynamical selfenergy in Fe, starting from a static QSGW selfenergy.
 Configuring lmf and lmgw.sh for HPC architectures
How to optimizing performance on massively parallel and GPU accelerators
 QSGW calculations for ErAs starting from LDA+U
How to perform a QSGW calculation for ErAs, starting from an LDA+U calculation.
 User's guide for GW code, lmgw.sh
An introduction to lmgw.sh
 Superlattices in QSGW
Applications of the supercell maker.
 QSGW Tutorial for magnetic bcc Fe
A demonstration of a QSGW calculation for Fe, starting from the LDA.
 Introductory QSGW Tutorial
An introduction to QSGW : calculation for Si.
 The static QSGW selfenergy editor and some Applications of it
This tutorial demonstrates applications of lmf's static selfenergy editor.
 User's guide for GW code, lmgw.sh
An introduction to lmgw.sh
uncategorised
 Generating Input Files
Guide to constructing input file for the Questaal suite of codes
 Overview of Tutorials By Program
lmf
 Including Augmented Plane Waves in the lmf Basis Set
How to augment the lmf basis set with Augmented Plane Waves (APWs).
 Extremal points and effective mass
Using the bandedge script to find extremal points in kspace and calculate effective masses.
 Generating and plotting energy bands with lmf
An introductory tutorial showing how to plot bands for Si.
 Optimisation of the lmf basis set
Demonstrates lmf's automatic basis optimization option.
 Properties of the lmf basis set
Explains the lmf basis set in the context of a selfconsistent calculation for Bi2Te3.
 Building input files for lmf
Shows how to construct input files, receiving structural information from various sources.
 Simplifying a complex ctrl file
How to construct a simplified ctrl file from a complex ctrl file
 Plotting charge density in Ba3Ta2ZnO9
How to use lmf to plot the charge density or Hartree potential
 First steps in lmf
First steps in lmf
 Calculating isotropic Heisenberg exchange parameters via the transverse susceptibility (fullpotential LMTO)
Magnetic exchange, transverse susceptibility
 Molecular Statics in Se
Using lmf to relax internal coordinate in Se.
 Detailed lmf tutorial: selfconsistent LDA calculation for PbTe
Detailed lmf tutorial : A selfconsistent densityfunctional calculation for PbTe
 Partial Densities of States and CoreLevel Spectroscopy
How to generate calculate total and partial densities of states, and corelevel spectroscopy
 Introductory lmf tutorial
Introductory tutorial to lmf : selfconsistent calculation of Si
lmgf
 lmgf tutorial
A basic tutorial covering the functions of the crystal Green's function code.
 lmgfcpa tutorial
Demonstrates lmgf's implementation of the Coherent Potential Approximation.
lmpg
 Converting a periodic lattice into a trilayer geometry (ASA)
conversion of a lattice into a trilayer with lmscell
 Nb/Fe/Nb Metallic Trilayer, Electronic Structure and LandauerButtiker Transport
Electronic structure and transport in a Nb/Fe/Nb trilayer
 Nb(110)/Ni/Nb(110) Metallic Trilayers, LandauerButtiker Transport and Andreev levels
Electronic structure and transport in a Nb/Ni/Nb trilayer
 Transmission for a model step potential (ASA)
Landauer transmission in ASA approximation to step potential
misc
 Zeeman Field Tutorial
A sitedependent external magnetic field is added to Gd in GdN.
 Inverse Participation Ratio
How to calculate the inverse participation ratio.
 Superlattices in QSGW
Applications of the supercell maker.
 Constraining Local Magnetic Moments
Shows how to constrain local magnetic moments to fixed values
 Brillouin Zone Folding
Brillouin Zone Unfolding
qsgw_dmft
 Introduction to the QSGW+DMFT tutorials
The general framework of the QSGW+DMFT method (true also for LDA+DMFT) relies on a separation of the whole problem into a lattice and an impurity problem.
 First tutorial on QSGW+DMFT
This tutorial will teach you how to set up the DMFT loop.
 Second tutorial on QSGW+DMFT
Running the DMFT loop.
 Third tutorial on QSGW+DMFT
Indications on how to set parameters for a DMFT calculation.
 Fourth tutorial on QSGW+DMFT
 Fifth tutorial on QSGW+DMFT
 Seventh tutorial on QSGW+DMFT
 cRPA
The general framework of the QSGW+DMFT method (true also for LDA+DMFT) relies on a separation of the whole problem into a lattice and an impurity problem.
 Load QSGW hamilotonian in python notebook
In this tutorial,
 Spectral functions for LSCO
How to make spectral functions and densityofstates from a given QSGW+DMFT selfenergy.

This tutorial will teach you how to perform a dmft loop for Sr2RuO4
 Introduction to the ED
ED
 Fifth tutorial on QSGW+DMFT
 Suceptibility in QSGW+DMFT
tbe
Root
Workshop
201805
 Including Ladder Diagrams in W
How to include ladder diagrams in W.
 Susceptibility calculations for Nickel
Susceptibilities from DMFT + BSE.
 CTQMC for Nickel
Running the DMFT loop.
 Data Preparation for Nickel DMFT
This tutorial will teach you how to set up the DMFT loop.
 Nickel spectral functions and optics
How to make spectral functions and densityofstates from a given QSGW+DMFT selfenergy.
 Tuning CTQMC Parameters for Nickel
Indications on how to set parameters for a DMFT calculation.
 CTQMC for NiO
Running the DMFT loop.
uncategorised
 3rd Daresbury Questaal School
Index of the lectures and tutorials for the school
 4th Daresbury Questaal School
Index of the lectures and tutorials for the school
201905
 Plotting bands using lmf and plbnds
Plotting bands using lmf and plbnds
 Setting up the lmf ctrl file and running calculations
Setting up the lmf ctrl file and running calculations
 Magnetism in lmf
Magnetism and spinorbit in lmf

This tutorial will teach you how to perform a dmft loop for La2CuO4
News
 Green’s Functions LMTO
 Principal Layer Green’s Functions
 QSGW + SpinDynamical Mean Field Theory Applied to Ni
 Quasiparticle SelfConsistent GW
 Ladder Diagrams in QSGW
 Frolich contribution to energy band shifts in SrTiO_{3}
 Many body response functions in the Questaal code
 Metalinsulator transition in copper oxides induced by apex displacements
 Spinorbit Torques in CoPt Multilayers
 3rd Daresbury Questaal school
 Energy band structure and optical properties of boron arsenide
 Hyperbolic Optical Dispersion in CuS
 Electrical transport of tetragonal CuMnAs
 Densityfunctional Description of Spin Orbit Torque
 Ab initio Description of Superconductivity in Sr_{2}RuO_{4}
 Questaal Methods Paper
 Origins of Superconductivity in LaFe_{2}As_{2} and CaFe_{2}As_{2}
 Magnetism of Yttrium Iron Garnet
 Firstprinciples supercurrent calculations in realistic magnetic Josephson junctions
 4th Daresbury Questaal School
Index of the lectures and tutorials for the school
 An embedding scheme within the Quasiparticle Selfconsistent GW approximation
 Excitons in Cr{Cl,Br,I}₃
 Origins of Superconductivity in FeSe
 First principles vs second principles description of strongly correlated systems
 5th Questaal School
Index of the lectures and tutorials for the school