******************** 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:** .. code-block:: bash mpirun -np $(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:** .. list-table:: :header-rows: 1 :widths: 8 30 45 17 * - 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:** .. code-block:: bash mpirun -np $(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:** .. code-block:: bash mpirun -np $(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:** .. code-block:: bash $(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:** .. code-block:: bash mpirun -np $(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:** .. code-block:: bash $(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:** .. code-block:: bash $(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:** .. code-block:: bash $(MuST_PATH)/bin/newss < input_file Example: ``MST/sample/Mg/Atom/Mg_ss_in``