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

-cbm

--cpu-bigmat, --cpu_bigmat

KKR Matrix Calculation on CPU

-1

-agm

--acc-gijmat, --acc_gijmat

Accelerate Gij Matrix Calculation

-1

-cgm

--cpu-gijmat, --cpu_gijmat

Gij Matrix Calculation on CPU

-1

-tl

--timing-lsms, --timing_lsms

Timing the LSMS Matrix Calculations

-1

-nbc

--no-blocking-constr, --no_blocking_constr

Constructing the LSMS Matrix without using blocks

-1

-pb

--print-blocking, --print_blocking

Print Blocking Details in LSMS Matrix Inverse

-1

-nbi

--no-blocking-inverse, --no_blocking_inverse

The LSMS Matrix Inverse is Performed without Blocking (reserved – accepted but not yet implemented, see note below)

-1

-re

--report-energy, --report_energy

Report GPU Energy Consuption

-1

-ptm

--print-tau, --print_tau

Print the Tau Matrix

-1

-em

--emul-scheme, --emul_scheme

Emulation Scheme

0

-emp

--emul-param, --emul_param

Emulation Precision Parameters

12,14,16

-cz

--contour-zone, --contour_zone

Energy Contour Zone Parameters

0.000,0.010

Note

The switch-style options above default to -1, which is the sentinel for not supplied: getCmdLineOption returns 1 for such a key and 0 once the switch is given, so a test of the form getCmdLineOption('Run on CPU without Acceleration') == 0 is true exactly when the user passed -cpu/--cpu-only. An option whose default is not -1 therefore reads as always supplied.

-wp, -rp and -app take an integer argument; -em takes an integer scheme selector (0 none, 1 Ozaki 1, 2 Ozaki 2); -emp and -cz take comma-separated lists. The remaining options are switches that take no argument.

The acceleration options (-cpu, -abm, -cbm, -agm, -cgm, -re) have an effect only in a build configured with GPU support. -cpu/--cpu-only takes precedence over the others and over the MUST_*_GPU environment variables, disabling every accelerated path: the KKR matrix (ClusterMatrixModule), the radial density interpolation (DensityOnGridModule), the pseudo-potential back-projection (PseudoPotBackProjModule) and the single-site radial march (SSMarchModule).

Warning

-nbi/--no-blocking-inverse is reserved and currently has no effect. The option is parsed and stored, but no source file queries its key ('The LSMS Matrix Inverse is Performed without Blocking'), so the CPU inverse always takes the blocked path through invertMatrixBlock in MST/src/MatrixBlockInversionModule.F90. Supplying the flag is harmless but does nothing. This is the counterpart of -nbc, which is wired in and does select a non-blocked construction of the KKR matrix.

—

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/

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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.

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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

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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

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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