Usage

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 BZ integration

  • LDA or GGA for the exchange-correlation potentials

Input files:

  • i_* file: The main input file which contains the controling parameters for running the SCF calculation and the parameters defining the system, and position data and potential file names

  • position data file: The actual file name is specified in the i_* file.

  • potential file(s): The actual file name and format

  • info_* file (obsolete): The actual file name is specifiled in the i_* file. It contains atom based controling parameters

  • kmeshs.inp (optional): This is an optional input file, only used for the testing purpose.

  • emeshs.inp (optional): This is an optional input file, only used for the testing purpose.

  • Evec_* (optional): This is an optional input file, only used in the spin-canted calculation case.

Output files:

  • o_n* file: This file contains the major output information. Note that it will not be created if the output is instructed (in the i_* input file) to be printed out to the screen.

  • k_n* file: This file contains a brief information of the total energy and the Fermi energy from each SCF iteration

  • new potential file: The actual file name and format is specified in the i_* or info_* file.

Execution:

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

Example input files for various structures can be found under MST/sample/. Note: Unless otherwise changed name in archiecture file, the executable name is called “mst2” by default.

lsms

The corresponding main source code is lsms/src/Main/lsms.cpp. It performs ab initio, linear scaling, electronic structure calculations for 3-d structures. Main features:

  • Linear scaling calculation based on LSMS method

  • Muffin-tin potential

  • Non-relativistic, or Scalar-relativistic

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

  • LDA or GGA for the exchange-correlation potentials

Execution:

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

Example input files for various structures can be found under lsms/Test/.

kubo

The electrical conductivity of random alloys can be calculated using kubo. To do so, first:

  • Perform a KKR-CPA calculation on the random system and obtain the converged potential

  • Now prepare the input file for kubo. Examples of kubo input files are available in Tutorials/CuZn/KUBO and Tutorials/AlCoCrFeNi/KUBO

Once that is done, the conductivity calculation can be started with:

mpirun -np number_of_CPU_cores $(MuST_PATH)/bin/kubo < i_file

The o_file will contain the resistivity, expressed in muOhm-cm

Note that kubo is only tested for single sublattice CPA calculations (with one atom per unit cell). Please ensure that the primitive cell is being used. While the code may work and provide sensible results for multi-sublattice structures, it has not been properly tested.

wl-lsms

The corresponding main source code is lsms/src/Main/wl_lsms.cpp. It performs Wang-Landau Monte-Carlo simulation of random unit cell samples with energy data obtained from LSMS electronic structure calculation. Main features:

  • Wang-Landau Monte-Carlo simulation method

  • Driving linear scaling ab initio calculation of the energy data for the unit cell samples

Execution:

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

Example input files for various structures can be found under lsms/Test/.

genap:

A utility code (main: MST/util/generateAtomPosition.F90) for generating unit cell sample of ordered compounds or disordered alloys (with random distribution or short-range order) Execution:

$(MuST_PATH)/bin/genap

The input data can be taken at the prompt on computer screen.

measureVoronoi

A utility code (main: MST/util/measureVoronoi.F90) for determining the geometric properties of voronoi polyhedra generated for each atom in a unit cell sample. Execution:

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

Note, the input file, i_file, is the same as the one used for running bin/mst2.

murn

A utility code (main: MST/util/murn_new.F90) for determining the ground state properties (lattice constant, unit cell volume, and bulk modulus) of a structure with given data for

energy versus volume (or lattice constant).

Execution:

$(MuST_PATH)/bin/murn < input_file

An example input file for murn, inp_murn, can be found under MST/sample/Co/a0/.

newa

A utility code (main: MST/util/newa.F) for generating an initial atomic potential Input file: ! _a_in: input file specifying the atom type, spin information, output file name, etc Output files:

*_a_out: standard file, whose name is specified in the input file *_a_pot: potential file, whose name is specified in the input file

Execution:

$(MuST_PATH)/bin/newa < input_file

An example input file for newa, Mg_a_in, for generating Mg atom potential can be found under MST/sample/Mg/Atom/.

newss

A utility code (main: MST/util/newss.F) for generating an initial potential for the KKR/KKR-CPA/LSMS based electronic structure calculations. Input files:

*_ss_in: input file specifying lattice constant, crystal structure, potential file name, etc. *_a_pot: potential file generated from newa

Output files:

*_ss_out: contains major ouput data *_ss_k: contains a brief information of the total energy and the rms from each SCF iteration *_ss_pot: the starting potential for the KKR/LSMS calculation

Execution:

$(MuST_PATH)/bin/newss < input_file

An example input file for newss, Mg_ss_in, for generating Mg starting potential for KKR/KKR-CPA/LSMS can be found under MST/sample/Mg/Atom/.