Package Description

Package Description#

Available Scientific Packages#

  • MST: Perform KKR, LSMS, single-site, and Cluster Averaged KKR-CPA.

  • lsms: Perform LSMS and Wang-Landau LSMS. This package is optimized for extreme performance on petascale and exascale systems.

  • KUBO: Perform first-principles electrical conductivity calculations.

User Support Folders#

  • potentials: Contains the starting potential for selected elements.

  • architecture: Contains preset makefile parameters (“architecture files”) for a wide variety of computer systems.

  • docs: Contains installation instructions, license information, and user guides.

  • external: Contains external libraries required or optionally required by MuST, e.g., FFTW, Lua, P3DFFT, and LibXC.

  • tutorials: Contains hands-on exercises and training materials.

  • ase_must: Provides Atomic Simulation Environment (ASE) support for MuST.

Executables under bin/#

1. mst#

The corresponding main source code is MST/src/mst2.F90. It performs ab initio electronic structure calculations for 3-D structures.

Main features:

  • Linear scaling calculation based on LSMS method

  • Calculations based on KKR, KKR-CPA, or LSMS method

  • Muffin-tin potential or full-potential

  • Non-relativistic, scalar-relativistic, or relativistic

  • Non-spin polarized, spin-polarized, or spin-canted

  • Special k-points method for Brillouin zone integration

  • LDA or GGA exchange-correlation potentials

Input files:

  • i_*: Main input file containing control parameters for SCF calculations, system definition, atomic positions, and potential file names

  • Position data file: File name specified in i_*

  • Potential file(s): File name and format specified in input

  • info_* (obsolete): Atom-based control parameters (specified in i_*)

  • kmeshs.inp (optional): Used for testing purposes

  • emeshs.inp (optional): Used for testing purposes

  • Evec_* (optional): Used for spin-canted calculations

Output files:

  • o_n*: Main output file (may not be created if output is redirected to screen)

  • k_n*: Contains total energy and Fermi energy for each SCF iteration

  • New potential file: Name and format defined in i_* or info_*

Execution:

mpirun -np <num_cores> $(MuST_PATH)/bin/mst2 < i_file

Example input files are available under MST/sample/.

Note

Unless modified in the architecture file, the executable name is mst2.

Command Line Options:

Short Option

Long Option(s)

Description

Default Value

-wp

–write-procs, –write_procs

Number of Writing Processes

0

-rp

–read-procs, –read_procs

Number of Reading Processes

0

-app

–atoms-per-proc, –atoms_per_proc

Number of Atoms Per Process

0

-cpu

–cpu-only, –cpu_only

Run on CPU without Acceleration

-1

-abm

–acc-bigmat, –acc_bigmat

Accelerate KKR Matrix Calculation

-1

-tl

–timing-lsms, –timing_lsms

Timing the LSMS Matrix Calculations

-1

-pb

–print-blocking, –print_blocking

Print Blocking Details in LSMS Matrix Inverse

-1

-nb

–no-blocking, –no_blocking

Perform LSMS Matrix Inverse without Blocking

-1

—

2. lsms#

Main source: lsms/src/Main/lsms.cpp. Performs ab initio, linear-scaling electronic structure calculations for 3-D systems.

Main features:

  • Linear scaling based on LSMS method

  • Muffin-tin potential

  • Non-relativistic or scalar-relativistic

  • Non-spin polarized, spin-polarized, or spin-canted

  • LDA or GGA exchange-correlation

Execution:

mpirun -np <num_cores> $(MuST_PATH)/bin/lsms < i_file

Example inputs: lsms/Test/

—

3. wl-lsms#

Main source: lsms/src/Main/wl_lsms.cpp. Performs Wang–Landau Monte Carlo simulations using LSMS-generated energy data.

Main features:

  • Wang–Landau Monte Carlo method

  • Drives linear-scaling ab initio energy calculations

Execution:

mpirun -np <num_cores> $(MuST_PATH)/bin/wl-lsms < i_file

Example inputs: lsms/Test/

—

4. genap#

Utility code (MST/util/generateAtomPosition.F90) for generating unit cell samples of ordered compounds or disordered alloys.

Execution:

$(MuST_PATH)/bin/genap

Input is provided interactively via the terminal.

—

5. measureVoronoi#

Utility (MST/util/measureVoronoi.F90) for computing geometric properties of Voronoi polyhedra for atoms in a unit cell.

Execution:

mpirun -np <num_cores> $(MuST_PATH)/bin/measureVoronoi < i_file

Note

The input file is the same as used for mst2.

—

6. murn#

Utility (MST/util/murn_new.F90) for determining ground-state properties (lattice constant, volume, bulk modulus) from energy vs. volume data.

Execution:

$(MuST_PATH)/bin/murn < input_file

Example input: MST/sample/Co/a0/inp_murn

—

7. newa#

Utility (MST/util/newa.F) for generating initial atomic potentials.

Input file:

  • *_a_in: Specifies atom type, spin, output names, etc.

Output files:

  • *_a_out: Standard output file

  • *_a_pot: Generated potential file

Execution:

$(MuST_PATH)/bin/newa < input_file

Example: MST/sample/Mg/Atom/Mg_a_in

—

8. newss#

Utility (MST/util/newss.F) for generating starting potentials for KKR/KKR-CPA/LSMS calculations.

Input files:

  • *_ss_in: Defines lattice, structure, and potential parameters

  • *_a_pot: Generated using newa

Output files:

  • *_ss_out: Main output data

  • *_ss_k: Energy and RMS per SCF iteration

  • *_ss_pot: Generated starting potential

Execution:

$(MuST_PATH)/bin/newss < input_file

Example: MST/sample/Mg/Atom/Mg_ss_in