Input Parameters

Input Parameters#

This document provides a comprehensive list of input parameters for the MuST code. It includes default values, allowed ranges, and technical logic extracted from the source input files.

Each parameter is defined in the main input file (typically start with i_, for example, i_mst) using the format:

Key :: Value

General Execution & File I/O#

Key

Default Value

Options / Notes

Current File Path

./

—

Output to Screen (y/n)

n

y or n

Output Level (>= -1)

0

Must be ≥ -1

Output Proc. ID (>= -1)

0

-1: All processors write to individual output files; ≥ 0: logical processor indices (space/comma separated) that write to unit 6

Output Atom ID (>= 0)

0

Back-compatible format (no explicit options)

Output Atom ID (>= -1)

0

-1: Output all atoms in unit cell; 0: Output atoms mapped to output processor; ≥ 1: global atom indices (space/comma separated)

Generate System Movie

1

0: No system movie output (default); 1: generate movie

Stop-at Routine Name

main

—

No. Iter for Each Pot. Write

5

—

No. Iter for Each Movie

0

0: No system movie output (default); ≥ 1: a system movie is written at the end of every this number of SCF iterations

Visual Grid Type (0<D<4)

3

1: Define a line (1D); 2: Define a plane (2D); 3: Define a rectilinear region (3D)

Visual Grid Scale

1.00

—

Visual Grid Origin Vector

0.0 0.0 0.0

—

Visual Grid Vector 1

10.00 0.00 0.00

Note: Vector defining grid boundaries

Visual Grid Vector 2

0.00 10.00 0.00

Note: Vector defining grid boundaries

Visual Grid Vector 3

0.00 0.00 10.00

Note: Vector defining grid boundaries

Visual Grid Points

10 10 10

Note: Only first D parameters are used for Grid Vectors and Grid Points

Visual Line Vector

1.00 0.00 0.00

—

Visual Line Points

10

—

Output Electron Density ID (>= -1)

-1

-1: do not print; 0: print brief data; 1: print data on visual grid

Output Density Format

2

0: x y z rho format; 1: Legacy “.vtk” format for ParaView; 2: “.xsf” format for VESTA

SCF Calculations#

Key

Default Value

Options / Notes

No. Iterations (> 0)

60

Must be > 0

Method of SCF Calculation

2

-2: Single Site; -1: ScreenKKR-LSMS; 0: Screen-KKR; 1: LSMS; 2: KKR; 3: KKR-CPA

Calc. Harris Energy (H.E.)

0

0: Do not calculate H.E.; 1: H.E. at Updated μ; 2: H.E. at Fixed μ

No. Gauss Pts. along r

80

—

No. Gauss Pts. along theta

60

—

Valence Band Bottom Est.

-0.5

—

Temperature Parameter (K)

0.000

—

DOS Run ID

0

0: DOS along real energy axis will not be calculated; >0: integer representing global atom index for DOS calculation; -1: DOS calculated for all atoms

Uniform Grid Parameters

64 64 64

>0: Three integers defining grid numbers along Bravais lattice vectors; must be powers of 2; affects Poisson solver accuracy

Tolerance Parameters#

Key

Default Value

Options / Notes

Energy (Ryd) Tol (> 0)

0.000001

Must be > 0

Potential Tol (> 0)

0.0000001

Must be > 0

Fermi Energy Tol (> 0)

0.0000001

Must be > 0

SuperLU Tol (> 0)

0.0000001

Must be > 0

K-space Check Tol (> 0)

0.0000001

Must be > 0

Other RMS Tol (> 0)

0.0000001

Must be > 0

System#

Key

Default Value

Options / Notes

No. Atoms in System (> 0)

1

Must be > 0

Atomic Position File Name

position.dat

—

Text Identification

D

—

Alloy System Description

D, Default structure

—

Single-Site Solver Parameters#

Electronic Structure & Potential#

Key

Default Value

Options / Notes

Val. Electron Rel (>= 0)

0

0: Non-relativistic; 1: Scalar-relativistic; 2: Full-relativistic

Core Electron Rel (>= 0)

0

0: Non-relativistic; 1: Full-relativistic

Additional Electrons

0.0

Note: Additional number of electrons in a unit cell; can be <, =, or > 0; mainly for testing; default = 0

Charge Symmetry (>=0)

1

0: No symmetry imposed; 1: Symmetry imposed from spherical scattering calculation

Potential Type (>= 0)

3

0: Muffin-tin; 1: ASA; 2: Muffin-tin ASA; 3: Full; 4: Muffin-Tin Test; 5: Empty Lattice; 6: Mathieu Potential

Exch-Corr. LDA Type (>= 0)

0

0: Barth-Hedin; 1: Vosk-Wilk-Nusair; 2: Perdew-Zunger; 3: Perdew-Wang GGA; 4: PBE Note: Can also use LibXC-style functional names like LDA_X+LDA_C_HL or GGA_X_PBE+GGA_C_PBE

LDA Improvement Scheme

0

0: No improvement; 1: LDA + U; 2: LDA + SIC; 3: LDA + DFMT

LDA+U Parameter File Name

UJ.dat

Note: If name is ‘None’, data will be obtained by other methods

Spin and Magnetic-Moment Parameters#

Key

Default Value

Options / Notes

Moment Direction File Name

Evec_input.dat

—

Spin Index Param (>= 1)

1

1: No Spin; 2: Spin-polarized; 3: Spin-canted

Interstitial Electron Spin

1

1: No Spin; 2: Spin-polarized

Canted Moment Torque Coef.

0.0

—

Calculate J_ij (y/n)

n

y or n

Energy Contour Integration#

Key

Default Value

Options / Notes

Read E-mesh from emeshs.inp

0

0: No; 1: Yes. If yes, following parameters for energy contour have no effect

Contour Type (>= 0)

0

0: Semi-circle; 1: Rectangle Box; 2: Horizontal Line; 3: Vertical Line

Number of Contours (> 0)

1

Must be > 0

Energy Grid Type (>= 0)

1

0: Equal Interval; 1: Gaussian Points; 2: Log Interval; 3: Nicholson Points

No. Energy Grids

30

—

No. Extra Energy Points

5

—

Offset Energy Point

0

—

Real Axis Bottom, erbot

-0.40

—

Real Axis Top, ertop

0.00

—

Imag Axis Bottom, eibot

0.001

—

Imag Axis Top, eitop

1.000

—

Iterate Fermi energy

0

0: Off; 1: On

SS Real Axis Int. Method

0

0: Unimesh; 1: Adaptive; 2: Uniform; 3: Gaussian Quadrature; 4: Romberg Method

SS Real Axis Int. Points

300

—

T-matrix inversion (>= 0)

2

—

M-matrix inversion (>= 0)

10

0: LU method; 2: QMR method

No. Spin-dynamics Time Steps (>= 0)

1

—

Spin-dynamics Time Step

1.000

—

Mixing Parameters#

Kpoint Parameters#

Key

Default Value

Options / Notes

K-space Solver Method

0

0: SuperLU; 1: SuperLU with direct solve checking; 2: Direct (1 CPU only)

Read K-mesh from kmeshs.inp

0

0: No; 1: Yes. If yes, following parameters for k-points generation have no effect

Scheme to Generate K (>=0)

0

0: Special K-points; 1: Tetrahedron; 2: Direction

No. K Meshs in IBZ (> 0)

1

Note: Number of sets of k-points, not total k-points

Kx, Ky, Kz Division (> 0)

16 16 16

—

Symmetrize BZ Integration

1

0: No; 1: Yes; 2: Yes (Equivalent points)

Potential and LMAX Parameters#

Key

Default Value

Options / Notes

Large sphere radius (a.u.)

1000.0

—

Default Potential Input File Name

D_fp_v

—

Default Potential Input File Form

1

0: ASCII Format; 1: XDR Format; 2: HDF Format; 3: Machine Dependent Binary

Default Potential Output File Name

D_fp_w

—

Default Potential Output File Form

1

0: ASCII Format; 1: XDR Format; 2: HDF Format; 3: Machine Dependent Binary

Default Moment Direction

0.00 0.00 1.00

—

Default Constrain Field

0.00 0.00 0.00

—

Default Lmax-T matrix

4

Note: Controls KKR size

Default Lmax-Wave Func

4

Note: Expansion of solutions of Schrödinger equation; internally computed if <0, otherwise takes specified value ≥ Lmax_T

Default Lmax-Potential

8

Note: Expansion of LDA potential used in SCF (0 ≤ Lmax-Pot ≤ 2*Lmax-T)

Default Lmax-Trunc Pot

12

—

Default Lmax-Charge Den

8

Note: Expansion of charge density (0 ≤ Lmax-Charge ≤ 2*Lmax-T)

Default Lmax-Step Func

16

Note: Step function expansion used for volume integration in single site solver (0 ≤ Lmax-Step < Infinity)

Local Interaction Zone (LIZ) Parameters#

Key

Default Value

Options / Notes

Default LIZ # Neighbors

350

Note: Maximum number of neighbors of a site; actual number may be less if the next shell exceeds maximum

Default LIZ # NN Shells

16

—

Default LIZ Shell Lmax

4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4

—

Default LIZ Cutoff Radius

25.0

—

Different Radius#

Key

Default Value

Options / Notes

Default Maximum Core Radius

0.0d0

—

Default Maximum Muffin-tin Radius

0.0d0

—

Default No. Rad Points ndivin

1001

0: Not specified; >0: Specified. Note: 0 < r(j)=exp(j*hin) ≤ rmt, j=1,2,…,ndivin

Default No. Rad Points ndivout

0

0: Not specified; >0: Specified. Note: rmt < r(j)=exp(j*hout) ≤ rmax, j=1,2,…,ndivout

Default Integer Factor nmult

1

0: Not specified; >0: Specified. Note: r(j)=exp(j*hin), hin = nmult*hout

Default Radial Grid Exponential Step

0.01

0.0: Not specified; >0.0: recommended 0.005–0.02. Note: r(j)=exp(j*hin), hin = exponential step

Default Pseudo Charge Radius

0.9

Note: Ratio of pseudo charge radius to muffin-tin radius

Screening and Frozen Core Parameters#

Key

Default Value

Options / Notes

Default Screen Pot.

3.0

Note: Default value of the screened potential

Default Lmax-Screen

3

Note: Maximum angular momentum for screening

Default Rcut-Screen

4.8

Note: Cutoff radius for screening (a.u.)

Local SIC

0

Note: 0: Off; 1: On (local self-interaction correction)

Default Mixing Parameter

0.1000

Note: Default value for mixing

Frozen-Core Calculation

0

Note: 0: Not a frozen core calculation; >0: SCF iteration beyond which frozen core applies

Frozen-Core File Name

‘ ‘

Note: File to read if a frozen-core file name is given

Effective Medium Parameters#

Key

Default Value

Options / Notes

Maximum Effective Medium Iterations

40

Note: 0 → ATA (instead of CPA) calculation will be performed

Effective Medium Mixing Scheme

2

0: Simple mixing; 1: Anderson mixing; 2: Broyden mixing; 3: Anderson Mixing by Messina group

Effective Medium Mixing Parameters

0.1000 0.01

Note: First value = energy points in standard mixing; second value = energy points in conservative mode

Effective Medium Mixing eSwitch Value

0.003

Note: If Re[E] > 0 and Im[E] < eSwitch, iteration switches to conservative mode

Number of iterations with aggressive mixing

25

Note: Number of CPA iterations per aggressive mixing scheme

Maximum number of mixing scheme changes

10

Note: Maximum number of mixing scheme changes

Effective Medium T-matrix Tol (>0)

0.0000001

—

Default Core Radius

0

-1: circumscribed sphere radius; 0: inscribed sphere / muffin-tin / ASA radius; 1: implicit core radius; >0: specific value in a.u.

Default Muffin-tin Radius

0

0: inscribed sphere radius; 1: implicit muffin-tin radius; >0: specific value in a.u.

Default Radical Plane Ratio

1.000

Note: Ratio of radical plane distance relative to universal value applied to system

Uniform Grid Origin

0

0: unit cell corner; 1: unit cell center

Uniform Grid Origin Vector

0.0 0.0 0.0

—

Core States Normalization Range

0

0: up to bounding sphere radius; 1: up to infinity

Mixing Parameter for Finding Ef

0.5

Note: New Fermi energy = mixing of calculated and old Fermi energies at each SCF step

Mixing Switch for Finding Ef

0.01

Note: If difference > switch value, mixing is applied; 0 disables Fermi energy mixing

Renormalize Green function

0

0: do NOT renormalize; 1: renormalize using integrated DOS from Lloyd/Krein formula

Full-potential Semi-core

0

0: do NOT treat semi-core with full-potential; 1: treat semi-core with full-potential

Include CPA/SRO Charge Correction

0

0: do NOT include correction; 1: include correction term in potential/energy for CPA

Use Linear Relation

0

0: do NOT use linear q-V relation; 1: use linear q-V relation for charge correction

Tolerance for setting up polyhedra

0.0000005d0

Note: Adjust if errors occur when determining corners/edges of polyhedra

Ewald parameter for KKR

0.5d0

—

SuperConductivity Parameters#

Key

Default Value

Options / Notes

Calculate Superconducting Tc

0

0: No (Default); 1: Yes

mu* (e-e interaction constant)

0

0: Bennemann and Garland formula (Default); 0,A: Modified BG formula with factor A (<1.0)

Average of phonon frequency (1/sec)

0.0

Note: Input format is a real positive value

Average of phonon frequency (K)

0.0

Note: Input format is a real positive value

Average of phonon frequency squared (1/sec^2)

0.0

Note: Input format: atomic index or chemical element symbol, followed by a real positive value

Average of phonon frequency squared (K^2)

0.0

Note: Input format: atomic index or chemical element symbol, followed by a real positive value

Atomic mass times <omega^2> (eV/Anst^2)

0.0

Note: Input format: atomic index or chemical element symbol, followed by a real positive value

Atomic mass times <omega^2> (Ryd/BohrRad^2)

0.0

Note: Input format: atomic index or chemical element symbol, followed by a real positive value

Debye Temperature (K)

0

0: get from internal database; >0: user-provided real positive value

Negative charge density tolerance

0.00001

Note: If -tol < rho(r) < 0, set rho(r) = 0

Imaginary energy shift

0.001

Note: If -tol < rho(r) < 0, set rho(r) = 0

DFT+DMFT Parameters#

Key

Default Value

Options / Notes

Perform DFT+DMFT Calculation

0

0: No; 1: Yes

Default Local Orbital Labels

d

Note: Allowed values are s, p, d, f, separated by ‘ ‘(space), ‘,’(comma), or ‘;’(semicolon)

Default Local s-Orbital Energy

0.2

Note: Real value in Rydberg units

Default Local p-Orbital Energy

0.3

Note: Real value in Rydberg units

Default Local d-Orbital Energy

0.5

Note: Real value in Rydberg units

Default Local f-Orbital Energy

0.4

Note: Real value in Rydberg units

Default Local Orbital Energy

0.5

Note: Real value in Rydberg units

Initial Fermi Energy Setting

0

0: Set to average of Fermi energy from input potential 1: Set to average of Max and Min of Fermi energy from input potential >0: User-specified real number as initial Fermi energy

MPI-GPU Parameters#

Key

Default Value

Options / Notes

Maximum MPI tasks per GPU for KKR Matrix Inverse

28

Note: If the number of MPI tasks exceeds this, GPU acceleration of KKR matrix inverse is disabled

Maximum MPI tasks per GPU for KKR Matrix Calculation

4

Note: If MPI tasks exceed this, KKR matrix is calculated on CPU and copied to GPU for inversion

Maximum MPI tasks per GPU for Gij Matrix Calculation

4

Note: If MPI tasks exceed this, Gij matrix is calculated on CPU and copied to GPU for inversion

Atomic Position File (position.dat)#

The position.dat file defines the structural framework and chemical composition of the system.

Structure Definition#

  • Lattice Constant: The first line defines the global scaling factor (e.g., 5.53).

  • Bravais Vectors: Three lines defining the primitive lattice vectors.

  • Site Position: Cartesian coordinates (x, y, z) for each atom in the cell.

Crystal Structure: CuZn (BCC)#

5.53
# Bravais lattice
    1.00000000000    0.00000000000    0.0000000000
    0.00000000000    1.00000000000    0.0000000000
    0.00000000000    0.00000000000    1.0000000000
# Atomic position
Cu  0.00000000000    0.00000000000    0.00000000000
Zn  0.50000000000    0.50000000000    0.50000000000

Crystal Structure: Cu-Zn Random Alloy (FCC, CPA)#

5.53
# Bravais lattice
     0.50000000000    0.50000000000   -0.50000000000
     0.50000000000   -0.50000000000    0.50000000000
    -0.50000000000    0.50000000000    0.50000000000
# Atomic position
CPA  0.00000000000    0.00000000000    0.00000000000  Cu  0.50000  Zn  0.50000

Notes#

  • For random alloy calculations, use ‘CPA’ as the virtual atom name.

  • Coordinates are Cartesian (x, y, z) of the virtual atom.

  • The atomic species and their site concentrations follow the coordinates.