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Package Overview
Description by code
DFT Program Overview (lmf)
DFT Program Capabilities
GW Overview
User Guide for GW code lmgw.sh
BSE Dielectric Function
Ladder diagrams in W
Dynamical Mean Field Theory
DFT-ASA Overview
DFT-ASA Green functions (lmgf)
DFT-ASA Layer Green functions (lmpg)
Empirical tight-binding (tbe)
Input System and Data Files
The Main Input File
The init file and blm utility
Input File Syntax
Command-line Switches
File Preprocessor
Reading Lattice and Site Data
The restart file
GWinput file
Symmetry Lines for Energy Bands
Other Data Files
Annotated Standard Output
lmf standard output
lmfa standard output
lmgf standard output
lmgw standard output
Auxilliary tools
The plbnds utility
The pldos utility
The fplot utility
The rdfile and rdcmd tools
The mcx calculator
The pfit utility
The supercell maker lmscell
Force constant models
The ccomp processor
Numerics
Smooth Hankel Functions
Jigsaw Puzzle Orbitals
Self-consistency
Brillouin zone integration
Spin and Spin Orbit Coupling
Definition of Spherical Harmonics
Integer list syntax
Specifying rotations
Troubleshooting
Short Markdown/Kramdown reference
FAQ and Error Messages
Tutorials
Tutorial Index
Overview
Generating Input Files
DFT
Basic Introduction: Si
Detailed Introduction: Lead Telluride
Detailed Introduction: The Input File
Plotting Energy Bands
Finding Extremal Points and Effective Mass
Making Partial Densities-of-States and EELS
Plotting Charge Densities
Performing Molecular Statics
lmf Basis Set and Convergence
Adding Augmented Plane Waves
Basis Set Optimisation
Heisenberg Exchange Parameters
GW
Basic QSGW Tutorial: Si
Configuring lmgw.sh for HPC Machines
QSGW and Dielectric Function with BSE
1-shot GW Tutorial
QSGW Tutorial for Fe
The dynamical GW Self-energy and Spectral Function
QSGW Tutorial for ErAs
Superlattices in QSGW
Static Sigma Editor
QSGW + DMFT
QSGW+DMFT with TRIQS
Loading the QSGW Hamiltoninan in a Python Notebook
Introduction
Setting up the DMFT Loop
Running the DMFT Loop
Issues with Input and Parameters
Charge + Static-magnetic Contributions
The Density Loop
The Maximum Entropy Method
The Self-energy Loop and the Dynamical Double-counting
Analyzing Spectral Functions
Tight Binding
TBE Tutorial
DFT-ASA
Introductory Tutorial: Si
Basic LDA-ASA Tutorial: PbTe
ASA Energy Bands in PbTe
LDA-ASA Tutorial for CsPbI3
Partial DOS
Levenberg-Marquardt Fitting to QSGW
Approximate Linear Response
ASA Crystal Green Functions
LMGF Tutorial
LMGF CPA Tutorial
ASA Layer Green Functions
Transmission for Model Step Potential
Converting a Crystal Potential to a Trilayer Form
Transmission through NbFeNb Trilayer
Andreev Levels and Supercurrent through an NbNiNb Trilayer
Physical Application
Optics using lm and lmf
Optical dielectric response of silver
Making a Fermi Surface
Shear Modulus and Specific Heat in Al
Nb-Ni Superlattice
Nb-Fe Superlattice
Miscellaneous
Making Supercells and Superlattices
Adding External Zeeman Field to the Potential
Constraining Magnetic Moments
Unfolding the Brillouin Zone of a Supercell
Inverse Participation Ratio
Rotating site positions and connecting vectors
Workshops
Workshop Index
2019/05
2018/05
Data Preparation for Nickel DMFT
CTQMC for Nickel
Tuning CTQMC Parameters for Nickel
Nickel Spectral Functions
Nickel Spin-charge Susceptibilities
Including Ladder Diagrams in W: NiO
CTQMC for NiO
Download
Contact
The polynomial fitting program pfit
Introduction
… needs to be written
Other resources
The polynomial fitting program pfit
Introduction
Other resources