5 Parameters Explanation
5.1 parameter parameter list
5.2 Detail parameter description
Parameter Name: task
Default: None
Optional values: scf/relax/dos/band/optical/potential/elf/pcharge/neb/frequency/phonon/elastic/aimd/epsilon/wannier
Description: The task parameter specifies the calculation type and is mandatory. scf/relax can be a from-scratch calculation (without setting cal.iniCharge and cal.iniWave) or import charge density or wave functions (by setting cal.iniCharge and cal.iniWave).
dos/band/optical/potential/elf are post-processing calculations that require reading charge density. When importing charge density, you can optionally import the wave function ( cal.iniCharge must be set, cal.iniWave is optional);
Case: task = scf
Parameter Name: sys.pseudoType
Default: -1
Optional Values: -1/10/11
Description: The sys.pseudoType parameter sets the pseudopotential format required for DS-PAW calculations; -1 indicates the use of hzw pseudopotentials (.paw). Currently, DS-PAW supports hzw pseudopotentials for 72 elements: **H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn*.
Description: 10 represents external potcar format pseudopotentials (.potcar), and 11 represents external pawpsp format pseudopotentials (.pawpsp).
Example: sys.pseudoType = -1
Parameter Name: sys.pseudoPath
Default: When sys.pseudoType = -1, this parameter does not need to be set, and the program can only read pseudopotential files from the installation path /pseudopotential; sys.pseudoType = 10, the default value is ./; sys.pseudoType = 11, the default value is ./;
Description: The sys.pseudoPath parameter sets the path where the pseudopotentials required for DS-PAW calculations are located; it generally does not need to be set manually, as it reads from the default storage path when reading hzw pseudopotentials and defaults to the current path when reading external pseudopotentials.
Example: sys.pseudoPath = ./
Parameter Name: sys.structure
Default: atoms.as
Optional Values: .as / .h5 / .json
Description: The sys.structure parameter sets the path to the structure file, supporting .as, .h5, and .json formats, with both absolute and relative paths allowed; DS-PAW generates the relax.h5 file by default after structural relaxation, so you can directly set sys.structure = relax.h5.
Read the relaxed structure for calculation; (.json files are currently supported but not recommended, DS-PAW will completely eliminate the JSON format output in iterative versions.)
Example: sys.structure = relax.h5
Parameter Name: sys.symmetry
Default value: true
Optional Values: true/false
Description: The parameter sys.symmetry indicates whether symmetry analysis is performed during DS-PAW calculations;
Example: sys.symmetry = false
Parameter Name: sys.symmetryAccuracy
Default value: 1.0e-5
Allowed values: real
Description: The sys.symmetryAccuracy parameter specifies the accuracy of the symmetry analysis during DS-PAW calculations;
Example: sys.symmetryAccuracy = 1.0e-6
Parameter Name: sys.functional
Default value: LDA
Options: LDA/PBE/REVPBE/RPBE/PBESOL/vdw-optPBE/vdw-optB88/vdw-optB86b/vdw-DF/vdw-DF2/vdw-revDF2
Description: The sys.functional parameter specifies the functional type for DS-PAW. If sys.functional=LDA, the LDA pseudopotentials in the specified path will be read; pseudopotentials starting with "vdw" correspond to van der Waals correction methods for the functional.
Example: sys.functional = PBESOL
Parameter Name: sys.spin
Default value: none
Options: none/collinear/non-collinear
Description: The sys.spin parameter specifies the spin properties to be calculated; none indicates no spin, collinear indicates collinear spin, and non-collinear indicates general spin;
Example: sys.spin = collinear
Parameter Name: sys.spinDiff
Default value: None
Optional Values: [0, ∞)
Description: Sets the difference in the number of up and down spin electrons;
Example: sys.spinDiff = 1
Parameter Name: sys.soi
Default: false
Possible values: true/false
Description: sys.soi indicates whether to consider spin-orbit coupling; spin-orbit coupling only takes effect when sys.spin=non-collinear;
Example: sys.soi = true
Parameter Name: sys.electron
Default: The sum of all valence electrons
Optional values: real
Description: The sys.electron parameter specifies the total number of valence electrons; DS-PAW calculates charged systems by introducing a background charge.
Case: sys.electron = 12
Parameter Name: sys.hybrid
Default: false
Allowed values: true/false
Description: The sys.hybrid parameter specifies whether to use a hybrid functional. true indicates the introduction of a hybrid functional, while false indicates its absence. sys.hybrid is only effective when task = scf or relax. When sys.hybrid is set to true, sys.functional is no longer effective.
Example: sys.hybrid = true
Parameter Name: sys.hybridType
Default value: HSE06
Possible values: PBE0/HSE03/HSE06/B3LYP
Description: The sys.hybridType parameter specifies the type of hybrid functional; this parameter only takes effect when sys.hybrid = true;
Example: sys.hybridType = HSE06
Parameter Name: sys.hybridAlpha
Default: When sys.hybridType = PBE0, the default value is 0.25, when sys.hybridType = HSE06, the default value is 0.25, and when sys.hybridType = HSE03, the default value is 0.25.
Possible values: real
Description: The sys.hybridAlpha parameter specifies the coefficient of the exact exchange correlation functional in the hybrid functional; this parameter is only effective when sys.hybrid = true;
Example: sys.hybridAlpha = 0.20
Parameter Name: sys.hybridOmega
Default: When sys.hybridType = PBE0, the default value is 0, when sys.hybridType = HSE06, the default value is 0.2, and when sys.hybridType = HSE03, the default value is 0.3.
Possible values: real
Description: The sys.hybridOmega parameter specifies the screening coefficient for the hybrid functional; this parameter is only active when sys.hybrid = true;
Example: sys.hybridOmega = 0.2
Parameter Name: sys.sol
Default: false
Allowed values: false/true
Description: The sys.sol parameter specifies whether to apply the implicit solvation model;
Example: sys.sol = true
Parameter Name: sys.solEpsilon
Default: 78.4
Optional values: real
Description: The sys.solEpsilon parameter specifies the solvent dielectric constant, with a default value of the dielectric constant of water.
Example: sys.solEpsilon = 80
Parameter Name: sys.solTAU
Default: 5.25E-4
Possible values: real
Description: The sys.solTAU parameter specifies the magnitude of the effective interfacial tension per unit area, in units of eV/Å^2. It is recommended that this parameter be set to a value less than 1e-3;
Example: sys.solTAU = 0
Parameter Name: sys.solLambdaD
Default value: None
Possible values: real
Description: The sys.solLambdaD parameter specifies the Debye length in the Poisson-Boltzmann equation, in Å. If not set, the Poisson equation is used, and the screening effect of the double-layer ions on the electrostatic potential is ignored.
Example: sys.solLambdaD = 3.04
备注
The Debye length, sys.solLambdaD, is calculated as \(\lambda_D = \sqrt\frac{\varepsilon \varepsilon_ok_B T}{2 c^0 z^2 q^2}\)
The Debye length for a 1M aqueous solution of monovalent cations and anions (+/-1 charge) is: 3.04 Å
Parameter Name: sys.fixedP
Default value: false
Options: false/true
Description: The sys.fixedP parameter is a switch to control the fixed potential calculation, currently only compatible with task = scf.
Example: sys.fixedP = true
Parameter Name: sys.fixedPConvergence
Default value: 0.01
Allowed values: real
Description: The sys.fixedPConvergence parameter specifies the convergence accuracy for fixed potential calculations. The calculation terminates when the difference (delta_electron) between two consecutive self-consistent calculations is less than the convergence accuracy.
Example: sys.fixedPConvergence = 0.01
Parameter Name: sys.fixedPPotential
Default Value: None
Allowed values: real
Description: The sys.fixedPPotential parameter specifies the target electrode potential value for the fixed potential calculation, with the default reference electrode potential being the Standard Hydrogen Electrode (SHE).
Example: sys.fixedPPotential = 5.4723
Parameter Name: sys.fixedPType
Default value: SHE
Options: SHE/PZC
Description: The sys.fixedPType parameter specifies the type of potential for the potential values given by sys.fixedPPotential. SHE uses the standard hydrogen electrode (SHE) potential as the reference value, while PZC uses the zero charge potential as the reference value;
Example: sys.fixedPType = SHE
Parameter Name: sys.fixedPMaxIter
Default value: 60
Optional values: int
Description: The sys.fixedPMaxIter parameter specifies the maximum number of iterations for fixed potential calculations.
Example: sys.fixedPMaxIter = 100
Parameter Name: cal.iniCharge
Default Value: None
Optional values: Path to the rho.bin file
Description: The cal.iniCharge parameter indicates the path to the rho.bin file obtained from a DS-PAW self-consistent or structural relaxation calculation, which can be specified for subsequent calculations; When task=scf/relax, if reading the previous charge density is not required, cal.iniCharge is not set, and if it is required to read the previous charge density, cal.iniCharge is set. When task=dos/band/potential/elf, cal.iniCharge must be set to specify the path to rho.bin. Both relative and absolute paths are supported.
Example: cal.iniCharge = ../scf/rho.bin
Parameter Name: cal.iniWave
Default value: None
Allowed value: Specify the path to wave.bin
Description: The cal.iniWave parameter indicates the path to the wave function file wave.bin obtained from DS-PAW self-consistent or structure relaxation calculations, which can be used for subsequent calculations; if this parameter is not set, it means that wave.bin will not be read; the file path supports both relative and absolute paths;
Example: cal.iniWave = ../scf/wave.bin
Parameter Name: cal.cutoffFactor
Default value: 1.0
Allowed value: real
Description: cal.cutoffFactor represents the coefficient for the cutoff energy parameter cal.cutoff. When cal.cutoffFactor=1.5, the cutoff energy used in DS-PAW calculations is cal.cutoff*1.5. The pseudopotentials in the DS-PAW2022A version have all been tested, and the default value of 1.0 for cutoffFactor satisfies most computational requirements;
Example: cal.cutoffFactor = 1.0
Parameter Name: cal.cutoff
Default value: The maximum cutoff energy used in the pseudopotential for the current calculation;
Allowed value: real
Description: The cal.cutoff parameter represents the cutoff energy of plane waves used in the calculation by the DS-PAW software. The built-in cutoff energy (ecutoff) for each pseudopotential file can be viewed in the /pseudopotential directory, such as reading the ecutoff of O_PBE as 480 eV from the O_PBE.paw file.
Example: cal.cutoff = 480
Parameter Name: cal.methods
Default value: 1 (When sys.hybrid = true, the default value is 4)
Allowed value: 1/2/3/4/5
Description: cal.methods indicates the method used for the self-consistent electronic part optimization, where 1 represents the BD(block Davidson) method and 2 represents the RM(residual minimization) method;
3 represents the combination of the RM(residual minimization) method and the BD(block Davidson) method; 4 represents the damped MD (damped molecular dynamics) method; 5 represents the conjugated gradient (conjugate gradient) method; among which 4 and 5 can be used with hybrid functionals;
Example: cal.methods = 1
Parameter Name: cal.smearing
Default value: 1
Allowed value: 1/2/3/4
Description: cal.smearing specifies the method used to set partial occupancies for each wave function Gaussian smearing/Fermi-smearing/Methfessel-Paxton order 1/tetrahedron method with Blochl corrections;
Example: cal.smearing = 2
Parameter Name: cal.sigma
Default value: 0.2
Allowed value: real
Description: cal.sigma represents the broadening when setting partial occupation numbers using finite temperature methods;
Example: cal.sigma = 0.01
Parameter Name: cal.kpoints
Default value: [1,1,1]
Allowed value: 3*1 int array
Description: cal.kpoints specifies the sampling size of the k-point grid in the Brillouin zone for DS-PAW settings;
Example: cal.kpoints = [9,9,9]
Parameter Name: cal.ksamping
Default value: MP
Allowed value: MP/G
Description: cal.ksampling indicates the method for automatically generating the k-point grid in the Brillouin zone by DS-PAW, Monhkorst-Pack method / Gamma centered method;
Example: cal.ksampling = G
Parameter Name: cal.totalBands
Default value: Related to the number of valence electrons in the system
Optional values: int
Description: cal.totalBands represents the total number of bands included in the DS-PAW calculation;
Example: cal.totalBands = 100
Parameter Name: cal.opticalGrid
Default value: 2000
Allowed Values: int
Description: cal.opticalGrid represents the number of grid points in the energy region when calculating optical properties in DS-PAW. It only takes effect when io.optical is enabled.
Example: cal.opticalGrid = 2000
Parameter Name: cal.iniFixedP
Default value: None
Allowed value: The path to the h5 file output by the constant potential calculation
Description: The cal.iniFixedP specifies the path to the h5 file from the previous constant potential calculation, which DS-PAW reads to perform a continuation of the constant potential calculation;
Example: cal.iniFixedP = ./scf.h5
Parameter Name: cal.FFTGrid
Default value: Depends on the parameters cal.cutoff and cal.cutoffFactor
Allowed value: 3*1 int array
Description: cal.FFTGrid specifies the number of grid points along three lattice directions for the FFT grid of the unit cell;
Example: cal.FFTGrid = [16,16,16]
Parameter Name: cal.supGrid
Default value: false
Allowed value: true/false
Description: The cal.supGrid is a switch to enable or disable the use of support FFTGrid, which can increase the density of the FFT-Grid;
Example: cal.supGrid = true
Parameter Name: io.charge
Default value: true
Allowed value: true/false
Description: Controls whether to output the charge density files rho.bin and rho.h5; when io.charge=true, the rho.bin and rho.h5 files are generated;
Example: io.charge = true
Parameter Name: io.elf
Default value: false
Allowed value: false/true
Description: Output ELF data results; this parameter takes effect when task=scf/relax; does not support setting sys.spin=non-collinear simultaneously
Example: io.elf = true
Parameter Name: io.potential
Default value: false
Allowed value: false/true
Description: Output data results of the potential function; this parameter is effective when task=SCF/relax; when io.potential=true, you can choose potential.type to set the type of the output potential function;
Example: io.potential = true
Parameter Name: io.wave
Default value: true when task is wannier and wave.bin file is not read, false for other tasks
Allowed value: false/true
Description: Output the binary file of the wave function wave.bin; when io.wave=true, generate the wave.bin file;
Example: io.wave = true
Parameter Name: io.band
Default value: false
Allowed value: false/true
Description: Whether to directly calculate the band switching when task=scf; when io.band=true, all band calculation parameters take effect;
Example: io.band = true
Parameter Name: io.dos
Default value: false
Allowed value: false/true
Description: A switch to directly calculate the density of states when task=scf; when io.dos=true, all density of states calculation parameters take effect;
Example: io.dos = true
Parameter Name: io.optical
Default value: false
Allowed value: false/true
Description: Controls whether to perform optical property calculations; io.optical=true is only effective when task=scf is set, and when this parameter is active, the corresponding scf.h5 file will be written with optical property data;
Example: io.optical = true
Parameter Name: io.bader
Default value: false
Allowed value: false/true
Description: Controls whether to perform Bader charge calculation; io.bader=true only takes effect when task=scf is set, and when this parameter is active, the corresponding scf.h5 file will be written with Bader charge data;
Example: io.bader = true
Parameter Name: io.polarization
Default value: false
Allowed value: false/true
Description: Controls whether to perform iron polarization calculation; io.polarization=true only takes effect when task=scf is set, and when this parameter is active, the corresponding scf.h5 file will be written with iron polarization data;
Example: io.polarization = true
Parameter Name: io.magProject
Default value: true when sys.spin=collinear or sys.spin=non-collinear, false otherwise
Allowed value: false/true
Description: In magnetic moment calculations, controls whether to write projected magnetic moment data to the corresponding h5 output file;
Example: io.magProject = true
Parameter Name: io.boundCharge
Default value: false
Allowed value: true/false
Description: Controls whether to output solvent bound charge density files when an implicit solvent model is introduced;
Example: io.boundCharge = true
Parameter Name: io.outJsonFile
Default value: true
Allowed value: true/false
Description: Controls whether to output a JSON-formatted output file;
Example: io.outJsonFile = false
Parameter Name: scf.max
Default value: 60
Allowed value: int
Description: scf.max specifies the maximum number of electronic steps in a DS-PAW self-consistent field calculation;
Example: scf.max = 100
Parameter Name: scf.min
Default value: 2
Allowed value: int
Description: scf.min represents the minimum number of electronic steps for self-consistent calculations in DS-PAW;
Example: scf.min = 5
Parameter Name: scf.mixBeta
Default value: 0.4
Allowed value: real
Description: scf.mixBeta represents the Beta value of the electronic mixing algorithm used in DS-PAW self-consistent calculations;
Example: scf.mixBeta = 0.2
Parameter Name: scf.mixType
Default value: Pulay
Allowed value: Broyden/Kerker/Pulay
Description: scf.mixType specifies the type of electronic mixing algorithm used in DS-PAW self-consistent calculations, currently supporting the Broyden method, Kerker method, and Pulay method;
Example: scf.mixType = Pulay
Parameter Name: scf.convergence
Default value: 1.0e-4
Allowed value: real
Description: scf.convergence specifies the energy convergence criterion for the DS-PAW self-consistent calculation;
Example: scf.convergence = 1.0e-5
Parameter Name: scf.timeStep
Default value: 0.4
Allowed value: real
Description: The parameter scf.timeStep controls the step size when cal.methods=4/5;
When cal.methods = 4, scf.timeStep determines the MD step size; a too small step size will increase the number of steps required for convergence, while a too large step size may cause the scf calculation to diverge.
When cal.methods = 5, scf.timeStep determines the initial step size; a too large step size may cause the scf calculation to become unstable, while a too small step size may result in insufficient accuracy.
Example: scf.timeStep = 0.4
Parameter Name: relax.max
Default value: 60
Allowed value: int
Description: relax.max represents the maximum number of ion steps during the relaxation of the DS-PAW structure;
Example: relax.max = 300
Parameter Name: relax.freedom
Default value: atom
Allowed value: atom/volume/all/atom&shape
Description: relax.freedom specifies the degrees of freedom for the relaxation of the DS-PAW structure; atom indicates relaxation of only atomic positions; volume indicates relaxation of only the lattice volume; all indicates relaxation of atomic positions, lattice volume, and unit cell shape; atom&shape indicates relaxation of atomic positions and lattice shape;
Example: relax.freedom = atom
Parameter Name: relax.methods
Default value: CG
Allowed value: CG/DMD/QN
Description: relax.methods specifies the relaxation method for the DS-PAW structure, where CG stands for Conjugate Gradient method; DMD for Damped Molecular Dynamics method; QN for Quasi-Newton method;
Example: relax.methods = CG
Parameter Name: relax.convergenceType
Default value: force
Allowed value: force/energy
Description: The relax.convergenceType specifies the choice of convergence criterion in the relaxation calculation, with options being force or energy as the convergence standard;
Example: relax.convergenceType = energy
Parameter Name: relax.convergence
Default value: 0.05/1e-4
Allowed value: real
Description: relax.convergence specifies the convergence criterion for atomic forces or energy during the relaxation of a DS-PAW structure; the default value is 0.05 when forces are used as the convergence standard, and 1e-4 when energy is used as the convergence standard;
Example: relax.convergence = 0.01
Parameter Name: relax.stepRange
Default value: 0.5
Allowed value: real
Description: relax.stepRange represents the scaling constant within the structural relaxation;
Example: relax.stepRange = 0.2
Parameter Name: relax.pressure
Default value: 0
Allowed value: real
Description: relax.pressure indicates that the structure optimization will be performed under a specific external pressure, and can also be used to correct Pullay stress error, unit kbar ;
Example: relax.pressure = 100
Parameter Name: dos.range
Default value: [-10,10]
Allowed value: 2*1 array
Description: dos.range indicates the energy interval for density of states calculation when task=dos;
Example: dos.range = [-15,15]
Parameter Name: dos.resolution
Default value: 0.05
Allowed value: real
Description: dos.resolution indicates the energy interval accuracy for density of states calculation when task=dos;
Example: dos.resolution = 0.1
Parameter Name: dos.project
Default value: false
Allowed value: false/true
Description: The dos.project parameter controls the projected density of states; when task=dos, dos.project is false/true; if projection is enabled, dos.project = true, and the projected density of states information will be saved in the dos.h5 file; if projection is not enabled, dos.project = false;
Example: dos.project = true
Parameter Name: band.kpointsLabel
Default value: None
Allowed value: n*1 string array
Description: This parameter is only effective when task=band; band.kpointsLabel is the high-symmetry point labels for band calculation, the size of the band.kpointsLabel array is 1/3 of the size of the band.kpointsCoord array; larger by 1 than the size of the band.kpointsNumber array;
Example: band.kpointsLabel = [G,M,K,G]
Parameter Name: band.kpointsCoord
Default value: None
Allowed value: 3n*1 real array
Description: This parameter is only effective when task=band; band.kpointsCoord represents the fractional coordinates of high-symmetry points during band calculation, and the data size of band.kpointsCoord is 3 times the data size of band.kpointsLabel;
Example: band.kpointsCoord = [0, 0, 0, 0.5, 0.5, 0.5, 0, 0, 0.5, 0, 0, 0]
Parameter Name: band.kpointsNumber
Default value: None
Allowed value: (n-1)*1 int array/ 1*1 int array
Description: This parameter is only effective during band calculations; band.kpointsNumber is the number of K points between each pair of adjacent high-symmetry points
When the parameter length is (n-1)*1 int array, band.kpointsNumber is one less in size than the data size of band.kpointsLabel
When the parameter length is a 1*1 int array, it performs equal-density point distribution for all high-symmetry points based on the given parameter; the final number of equally-distributed points can be read from band.kpointsNumber in DS-PAW.log;
Example: band.kpointsNumber = [100]
Parameter Name: band.project
Default value: false
Allowed value: false/true
Description: The band.project parameter controls the projection of bands; when task= band, if band.project is set to true, the projection band information will be saved in the band.h5 file; if projection is not enabled, set band.project = false;
Example: band.project = true
Parameter Name: band.unfolding
Default value: false
Allowed value: false/true
Description: The band.unfolding parameter is a switch for band unfolding; when task= band, band.unfolding takes effect (io.band = true does not take effect), and if band.unfolding is set to true, the unfolded band data will be saved in the band.h5 file;
Example: task = band, band.unfolding = true
Parameter Name: band.primitiveUVW
Default value: None
Allowed value: 9*1 real array
Description: The band.primitiveUVW ensures that when performing folding calculations, the product of the lattice constants of the supercell multiplied by the UVW coefficients equals the lattice vectors of the primitive cell;
Example: band.primitiveUVW = [0.0, 0.5, 0.5, 0.5, 0.0, 0.5, 0.5, 0.5, 0.0]
Parameter Name: band.EfShift
Default value: true when task=band, false for other tasks
Allowed value: true/false
Description: The band.EfShift parameter indicates whether to read EFermi from rho.bin when task=band, and it takes effect only when task=band;
Example: band.EfShift = true
Parameter Name: optical.grid
Default value: 2000
Allowed value: int
Description: optical.grid indicates the number of grid points in the energy region when calculating optical properties with DS-PAW, and takes effect only when io.optical and task=optical are specified;
Example: optical.grid = 2000
Parameter Name: optical.KKEta
Default value: EnergyAxe resolution*0.99
Allowed value: real
Description: optical.KKEta is the \(\eta\) value used when solving the real part of the dielectric function using the Kramers-Kroning relationship. Using the default value may result in very rough results.
Increasing \(\eta\) can make the results smoother, but it may introduce some errors in the calculation of the dielectric function values in the low-frequency region. It is not recommended to use excessively large \(\eta\) values; instead, it is suggested to increase the number of grid points (optical.grid) to achieve smoother results.
(In older versions without this parameter, the \(\eta\) value was 0.1)
Example: optical.KKEta = 0.1
Parameter Name: optical.smearing
Default value: 1
Allowed value: 1/2/3
Description: optical.smearing determines the smearing algorithm for energy broadening during optical calculations. 1/2/3 correspond to Gaussian smearing/Fermi smearing/Methfessel-Paxton order 1;
Example: optical.smearing = 1
Parameter Name: optical.sigma
Default value: 0.05
Allowed value: real
Description: optical.sigma determines the width of the broadening when using the expansion algorithm determined by optical.smearing;
Example: optical.sigma = 0.05
Parameter Name: optical.Emax
Default value: Maximum energy of the unoccupied state*1.2 (eV)
Allowed value: real
Description: optical.Emax determines the maximum value of frequency (EnergyAxe) during optical calculations;
Example: optical.Emax = 20
Parameter Name: potential.type
Default value: total
Allowed value: total/hartree/all
Description: potential.type controls the output type of the electrostatic potential; when potential.type = hartree, the potental.h5 file writes the electrostatic potential (sum of ionic potential and Hartree potential), when potential.type = total, the potental.h5 file writes the local potential (sum of electrostatic potential and exchange-correlation potential) data, when potential.type = all, the potental.h5 file writes both types of potential;
Example: potential.type = all
Parameter Name: corr.chargedSystem
Default value: false
Allowed value: false/true
Description: corr.chargedSystem indicates whether the energy of charged block systems can be corrected when calculating charged systems;
Example: corr.chargedSystem = true
Parameter Name: corr.dipol
Default value: false
Allowed value: false/true
Description: corr.dipol indicates the introduction of an artificial potential field (dipole correction) to address the issue of uneven vacuum potential;
Example: corr.dipol = true
Parameter Name: corr.dipolDirection
Default value: None
Allowed value: a/b/c/all
Description: corr.dipolDirection indicates the direction of the dipole correction, where a/b/c represent the directions of the three lattice constants, and all indicates all directions, applicable for isolated molecule calculations;
Example: corr.dipolDirection = c
Parameter Name: corr.dipolPosition
Default value: None
Allowed value: 3*1 real array
Description: corr.dipolPosition represents the relative position of the dipole in the unit cell;
Example: corr.dipolPosition = [0.5, 0.5, 0.5]
Parameter Name: corr.dipolEfield
Default value: 0
Allowed value: real
Description: corr.dipolEfield represents the magnitude of the external electric field, in units of eV/Å, and this parameter is only effective when corr.dipol = true and corr.dipolDirection is set;
Example: corr.dipolEfield = 0.05
Parameter Name: corr.dftu
Default value: false
Allowed value: false/true
Description: corr.dftu indicates whether to introduce Hubbard U to handle strongly correlated systems;
Example: corr.dftu = true
Parameter Name: corr.dftuForm
Default value: 2
Allowed value: 1/2
Description: corr.dftuForm indicates which DFT+U method to select. 1 corresponds to the DFT+U+J method (Liechtenstein's formulation), 2 corresponds to the DFT+U method (Dudarev's formulation);
Example: corr.dftuForm = 2
Parameter Name: corr.dftuElements
Default value: None
Allowed value: n*1 string array
Description: corr.dftuElements indicates the elements that require the addition of 'U';
Example: corr.dftuElements = [Ni,O]
Parameter Name: corr.dftuOrbital
Default value: None
Allowed value: n*1 string array
Description: corr.dftuOrbital indicates the orbitals that need to be added U on the selected elements;
Example: corr.dftuOrbital = [d,s]
Parameter Name: corr.dftuU
Default value: None
Allowed value: n*1 real array
Description: corr.dftuU indicates the size of the U value to be added to the selected orbit on the selected element;
Example: corr.dftuU = [8,1]
Parameter Name: corr.dftuJ
Default value: None
Allowed value: n*1 real array
Description: corr.dftuJ indicates the size of the J value to be added to the selected orbit on the selected element;
Example: corr.dftuJ = [0.95,0]
Parameter Name: corr.VDW
Default value: false
Allowed value: false/true
Description: corr.VDW indicates whether to introduce van der Waals corrections;
Example: corr.VDW = true
Parameter Name: corr.VDWType
Default value: D2G
Allowed value: D2G/D3G/D3BJ
Description: corr.VDWType indicates which van der Waals correction is used, D2G represents DFT-D2 of Grimme's method; D3G represents DFT-D3 of Grimme's method; D3BJ represents DFT-D3 with Becke-Jonson damping method;
Example: corr.VDWType = D3G
Parameter Name: corr.coreEnergy
Default value: false
Allowed value: true/false
Description: corr.coreEnergy indicates whether to use the initial state approximation to calculate the core electron energy levels;
Example: corr.coreEnergy = true
Parameter Name: pcharge.bandIndex
Default value: None
Allowed value: n*1 int array
Description: pcharge.bandIndex indicates the indices of bands used in the partial charge density calculation;
Example: pcharge.bandIndex = [1,3,4]
Parameter Name: pcharge.kpointsIndex
Default value: None
Allowed value: n*1 int array
Description: pcharge.kpointsIndex represents the indices of K points during partial charge density calculation;
Example: pcharge.kpointsIndex = [12,14]
Parameter Name: pcharge.sumK
Default value: false
Allowed value: false/true
Description: pcharge.sumK indicates whether to sum data of all K points and different bands after calculating the partial charge density and save the data.
Example: pcharge.sumK = true
Parameter Name: neb.springK
Default value: 5
Allowed value: real
Description: neb.springK represents the spring constant K in transition state calculations;
Example: neb.springK = 7
Parameter Name: neb.images
Default value: None
Allowed value: int
Description: neb.images represents the number of intermediate structures in transition state calculations;
Example: neb.images = 5
Parameter Name: neb.iniFin
Default value: false
Allowed value: true/false
Description: neb.iniFin indicates whether the initial and final structures are subjected to self-consistent calculations during transition state calculations, where true means self-consistent calculations are performed;
Example: neb.iniFin = true
Parameter Name: neb.method
Default value: QN
Allowed value: LBFGS/CG/QM/QN/QM2/FIRE
Description: neb.method specifies the algorithm used in transition state calculations;
Example: neb.method = QN
Parameter Name: neb.freedom
Default value: atom
Allowed value: atom/all
Description: neb.freedom represents the degrees of freedom for relaxation in transition state calculations, where you can choose to relax only atoms or allow the unit cell to be relaxed;
Example: neb.freedom = all
Parameter Name: neb.convergenceType
Default value: force
Allowed value: force/energy
Description: The neb.convergenceType specifies the convergence criterion in transition state calculations, where only force can be used as the convergence criterion when using LBFGS/CG/QM2/FIRE methods;
Example: neb.convergenceType = energy
Parameter Name: neb.convergence
Default value: 0.1/1e-4
Allowed value: real
Description: neb.convergence specifies the convergence criterion for forces or energies in transition state calculations; the default value is 0.1 when force is chosen as the convergence criterion, and 1e-4 when energy is chosen as the convergence criterion;
Example: neb.convergence = 0.01
Parameter Name: neb.stepRange
Default value: 0.1
Allowed value: real
Description: neb.stepRange indicates the step size for structural relaxation during transition state calculations;
Example: neb.stepRange = 0.01
Parameter Name: neb.max
Default value: 60
Allowed value: int
Description: neb.max specifies the maximum number of steps for structure relaxation in transition state calculations;
Example: neb.max = 300
Parameter Name: frequency.dispOrder
Default value: 1
Allowed value: 1/2
Description: frequency.dispOrder indicates the method of atomic vibration during frequency calculation, where 1 corresponds to the central difference method with two vibration modes, and 2 corresponds to four vibration modes;
Example: frequency.dispOrder = 2
Parameter Name: frequency.dispRange
Default value: 0.01
Allowed value: real
Description: frequency.dispRange represents the atomic displacement during frequency calculation;
Example: frequency.dispRange = 0.05
Parameter Name: phonon.structureSize
Default value: [1,1,1]
Allowed value: 3*1 int array
Description: phonon.structureSize indicates the size of the supercell used in the phonon calculation;
Example: phonon.structureSize = [2,2,2]
Parameter Name: phonon.method
Default value: fd
Allowed value: fd/dfpt
Description: The phonon.method specifies the method for phonon calculations; fd refers to the finite displacement method; dfpt refers to the density functional perturbation theory method;
Example: phonon.method = dfpt
Parameter Name: phonon.type
Default value: phonon
Allowed value: phonon/band/dos/bandDos
Description: phonon.type specifies which properties of phonons are calculated: phonon corresponds to calculating the force constant matrix or force set; band corresponds to calculating phonon bands; dos corresponds to calculating phonon density of states; bandDos corresponds to calculating both phonon bands and phonon density of states;
Example: phonon.type = bandDos
Parameter Name: phonon.isDisplacement
Default value: true
Allowed value: true/false
Description: phonon.isDisplacement indicates whether the displacement is calculated during the phonon calculation using the fd method;
Example: phonon.isDisplacement = true
Parameter Name: phonon.fdDisplacement
Default value: 0.01
Allowed value: real
Description: phonon.fdDisplacement represents the magnitude of displacement used in the phonon calculation by the fd (finite difference) method;
Example: phonon.fdDisplacement = 0.05
Parameter Name: phonon.iniPhonon
Default value: None
Allowed value: Specify the path to phonon.h5
Description: phonon.iniPhonon specifies the path for reading the force constant matrix or force set during phonon band or density of states calculations;
Example: phonon.iniPhonon = ../phonon/phonon.h5
Parameter Name: phonon.qsamping
Default value: MP
Allowed value: MP/G
Description: phonon.qsamping specifies the q-point sampling method in the Brillouin zone for phonon calculations, either the Monkhorst-Pack method or the Gamma centered method;
Example: phonon.qsamping = G
Parameter Name: phonon.qpoints
Default value: [1,1,1]
Allowed value: 3*1 int array
Description: phonon.qpoints represents the sampling size of the Q-space grid during phonon calculations;
Example: phonon.qpoints = [9,9,9]
Parameter Name: phonon.qpointsLabel
Default value: None
Allowed value: n*1 string array
Description: phonon.qpointsLabel indicates the labels of high-symmetry points during phonon band structure calculations;
Example: phonon.qpointsLabel = [G,M,K,G]
Parameter Name: phonon.qpointsCoord
Default value: None
Allowed value: 3n*1 real array
Description: phonon.qpointsCoord represents the coordinates of high-symmetry points during phonon band structure calculations;
Example: phonon.qpointsCoord = [0, 0, 0, 0.5, 0.5, 0.5, 0, 0, 0.5, 0, 0, 0]
Parameter Name: phonon.qpointsNumber
Default value: 51
Allowed value: int
Description: phonon.qpointsNumber represents the number of q-points between adjacent high-symmetry points in the phonon band;
Example: phonon.qpointsNumber = 100
Parameter Name: phonon.primitiveUVW
Default value: [1,0,0,0,1,0,0,0,1]
Allowed value: 9*1 real array
Description: For the phonon band calculation, the lattice vectors of the primitive cell are obtained by multiplying the lattice constants of the supercell by the UVW coefficients.
Example: phonon.primitiveUVW = [1,0,0,0,1,0,0,0,1]
Parameter Name: phonon.dosRange
Default value: [0, 40]
Allowed value: 2*1 real array
Description: phonon.dosRange indicates the energy range for the phonon density of states calculation;
Example: phonon.dosRange = [-15,15]
Parameter Name: phonon.dosResolution
Default value: 0.1
Allowed value: real
Description: phonon.dosResolution indicates the energy interval accuracy for the phonon density of states calculation;
Example: phonon.dosResolution = 0.01
Parameter Name: phonon.dosSigma
Default value: 0.1
Allowed value: real
Description: phonon.dosSigma represents the broadening used in the phonon density of states calculation;
Example: phonon.dosSigma = 0.1
Parameter Name: phonon.dfptEpsilon
Default value: false
Allowed value: false/true
Description: phonon.dfptEpsilon is a switch that controls the calculation of dielectric constant when phonon.method = dfpt;
Example: phonon.dfptEpsilon = true
Parameter Name: phonon.nac
Default value: true when phonon.dfptEpsilon = true
Allowed value: false/true
Description: When phonon.dfptEpsilon = true, if calculating band structure and density of states, phonon.nac is used as a switch for whether to use non-analytical term correction;
Example: phonon.nac = false
Parameter Name: phonon.thermal
Default value: false
Allowed value: false/true
Description: phonon.thermal is a switch that controls the calculation of thermodynamic properties when task=phonon and phonon.type=dos or phonon.type=bandDos;
Example: phonon.thermal = true
Parameter Name: phonon.thermalRange
Default value: [0,1200,10]
Allowed value: 3*1 real array
Description: phonon.thermalRange [min_T, max_T, \(\delta\) T] specifies the temperature range for thermodynamic property calculations and the data storage interval;
Example: phonon.thermalRange = [0,1000,10]
Parameter Name: phonon.eigenVectors
Default value: false
Allowed value: false/true
Description: phonon.eigenVectors controls whether to output the eigenvectors of the dynamical matrix. When phonon.eigenVectors=true, EigenVectors output will be added under the BandInfo section in the phonon output file. EigenVectors>Size provides the size of the eigenvector matrix of the dynamical matrix (size: [NumberOfQPoints, (NumberOfAtoms*3), NumberOfBand, (real, imag)]), EigenVectors>RowMajor indicates whether to output in row-major order, and EigenVectors>Values gives the values of the eigenvector matrix;
Example: phonon.eigenVectors = true
Parameter Name: elastic.dispOrder
Default value: 1
Allowed value: 1/2
Description: elastic.dispOrder indicates the method of atomic vibration during elastic constant calculation, where 1 corresponds to the central difference method (with two vibration modes), and 2 corresponds to the four vibration modes;
Example: elastic.dispOrder = 1
Parameter Name: elastic.dispRange
Default value: 0.01
Allowed value: real
Description: elastic.dispRange indicates the atomic displacement used in the calculation of elastic constants;
Example: elastic.dispRange = 0.05
Parameter Name: aimd.ensemble
Default value: NVE
Allowed value: NVE/NVT/NPT/NPH/SA
Description: aimd.ensemble indicates the ensemble used in molecular dynamics simulations; SA is an abbreviation for Simulated Annealing, corresponding to the simulation annealing process;
Example: aimd.ensemble = NVE
Parameter Name: aimd.thermostat
Default value: Depends on aimd.ensemble
Allowed value: andersen/noseHoover/langevin
Description: aimd.thermostat specifies the thermostat or barostat used in molecular dynamics simulations;
Example: aimd.thermostat = andersen
Thermostat/Ensemble
NVE
NVT
NPT
NPH
SA
andersen
compatible*
compatible
incompatible
incompatible
incompatible
noseHoover
incompatible
compatible*
incompatible
incompatible
incompatible
langevin
incompatible
compatible
compatible*
compatible*
incompatible
Note: * denotes default thermostat
Parameter Name: aimd.andersenProb
Default value: When aimd.ensemble is NVE, the default value is 0
Allowed value: When NVE, Allowed value is 0; When NVT, Allowed value is real (0 < x <= 1)
Description: The aimd.andersenProb controls the probability that atoms experience "collisions" under the Andersen thermostat;
Example: aimd.andersenProb = 0
Parameter Name: aimd.noseMass
Default value: 0
Allowed value: real (x >= 0)
Description: aimd.noseMass controls the effective mass of the Nose-Hoover thermostat;
Example: aimd.noseMass = 0
Parameter Name: aimd.latticeFCoeff
Default value: When aimd.ensemble is NPH, the default value is 0
Allowed value: 0 for NPH, real (x > 0) for NPT
Description: aimd.latticeFCoeff represents the magnitude of the lattice friction coefficient in the Langevin thermostat under NPT/NPH ensembles, with units of ps-1;
Example: aimd.latticeFCoeff = 10
Parameter Name: aimd.atomFCoeffElements
Default value: None
Allowed value: n*1 string array
Description: aimd.atomFCoeffElements represents the element names considered as Langevin atoms when using the Langevin thermostat. The naming convention is "element name + underscore + custom field", such as Hf_1, and the element name in the structure.as file needs to be synchronized;
Example: aimd.atomFCoeffElements = [Hf_1,O_1]
Parameter Name: aimd.atomFCoeffs
Default value: None
Allowed value: n*1 string array
Description: aimd.atomFCoeffs represents the friction coefficients for Langevin atoms when using the Langevin thermostat, with units of ps-1. This value should correspond to the element names specified in aimd.atomFCoeffElements. For example, it assigns a value of 10 to the Hf_1 atom and a value of 5 to the O_1 atom;
Example: aimd.atomFCoeffElements = [Hf_1,O_1], aimd.atomFCoeffs = [10,5]
Parameter Name: aimd.latticeMass
Default value: 1000
Allowed value: real
Description: aimd.latticeMass represents the virtual mass of the cell degrees of freedom when using the Langevin barostat for NPT/NPH simulations, with units amu;
Example: aimd.latticeMass = 1000
Parameter Name: aimd.pressure
Default value: 0
Allowed value: real
Description: aimd.pressure represents the target pressure value of the system during NPT/NPH simulations, in units of kbar;
Example: aimd.pressure = 1000
Parameter Name: aimd.iniTemp
Default value: 0
Allowed value: real
Description: aimd.iniTemp represents the initial temperature during molecular dynamics simulation, in K;
Example: aimd.iniTemp = 1000
Parameter Name: aimd.finTemp
Default value: aimd.iniTemp
Allowed value: real
Description: aimd.finTemp represents the final temperature in the molecular dynamics simulation, this parameter is only effective when aimd.ensemble = SA; unit K;
Example: aimd.finTemp = 1000
Parameter Name: aimd.timeStep
Default value: 1
Allowed value: real
Description: aimd.timeStep represents the time step of the molecular dynamics simulation, in fs;
Example: aimd.timeStep = 1
Parameter Name: aimd.totalSteps
Default value: None
Allowed value: real
Description: aimd.totalSteps represents the total number of steps in the molecular dynamics simulation;
Example: aimd.totalSteps = 10000
Parameter Name: wannier.functions
Default value: None
Allowed value: int
Description: wannier.functions indicates the number of Wannier functions;
Example: wannier.functions = 8
Parameter Name: wannier.wannMaxIter
Default value: 200
Allowed value: int
Description: wannier.wannMaxIter represents the total number of iterations in the process of solving the maximally localized Wannier functions;
Example: wannier.wannMaxIter = 500
Parameter Name: wannier.disMaxIter
Default value: 100
Allowed value: int
Description: wannier.disMaxIter represents the maximum number of iterations for disentanglement;
Example: wannier.disMaxIter = 200
Parameter Name: wannier.disWin
Default value: [lowest eigenvalue of the Hamiltonian obtained from self-consistent calculation, highest eigenvalue]
Allowed value: 2*1 array
Description: wannier.disWin represents the disentanglement energy window, which defaults to including all bands;
Example: wannier.disWin = [-1000,1000]
Parameter Name: wannier.disFrozWin
Default value: None
Allowed value: 2*1 array
Description: wannier.disFrozWin represents the disentanglement window, where the states within this window remain unchanged during disentanglement;
Example: wannier.disFrozWin = [-10,10]
Parameter Name: wannier.disEfShift
Default value: false
Allowed value: true/false
Description: wannier.disEfShift indicates whether the energy input for wannier.disWin and wannier.disFrozWin is Ef=0;
Example: wannier.disEfShift = true
Parameter Name: wannier.interpolatedBand
Default value: false
Allowed value: true/false
Description: wannier.interpolatedBand indicates the switch for interpolating bands in the Wannier calculation;
Example: wannier.interpolatedBand = true
Parameter Name: wannier.kpointsLabel
Default value: None
Allowed value: n*1 string array
Description: wannier.kpointsLabel indicates the labels of high-symmetry points for interpolated band structures;
Example: wannier.kpointsLabel = [G,M,K,G]
Parameter Name: wannier.kpointsCoord
Default value: None
Allowed value: 3n*1 real array
Description: wannier.kpointsCoord indicates the fractional coordinates of the high-symmetry points for interpolated band structures;
Example: wannier.kpointsCoord = [0, 0, 0, 0.5, 0.5, 0.5, 0, 0, 0.5, 0, 0, 0]
Parameter Name: wannier.kpointsNumber
Default value: None
Allowed value: (n-1)*1 int array/ 1*1 int array
Description: This parameter is only effective when performing interpolated band calculations; wannier.kpointsNumber is the number of K points between adjacent high-symmetry points in the band.
When the parameter length is (n-1)*1 int array, wannier.kpointsNumber is one less than the data size of wannier.kpointsNumber
When the parameter length is a 1*1 int array, evenly distribute points around all high-symmetry points based on the given parameter; the final number of evenly distributed points can be read from wannier.kpointsNumber in DS-PAW.log;
Example: wannier.kpointsNumber = [100]
Parameter Name: wannier.kmeshTolerance
Default value: 1e-06
Allowed value: real
Description: wannier.kmeshTolerance determines whether two k-points are in the same shell;
Example: wannier.kmeshTolerance = 1e-06
Parameter Name: wannier.outStep
Default value: 20
Allowed value: int
Description: wannier.outStep specifies the interval at which wannier information is output when the task is set to wannier;
Example: wannier.outStep = 50
Paramater Name: WannProj
Default value: None
Allowed value: n*1 string array
Description: WannProj is the label defining the initial projection orbit in wannier calculations, used in structure.as;
Example:
1 Total number of atoms
2 2
3 Lattice
4 0.00 2.75 2.75
5 2.75 0.00 2.75
6 2.75 2.75 0.00
7 Direct WannProj
8 Si -0.125000000 -0.125000000 -0.125000000 [s,p]
9 Si 0.125000000 0.125000000 0.125000000 [s,p]
备注
The WannProj tag is set on line 7 of the structure.as file
The total number of projection orbits in this example is 2*(1+3) = 8
Allowed value range: DS-PAW supports 44 types of projection orbit names, divided into two categories, shown as follows:
- First category: Abbreviated names of orbits, corresponding to the total number of orbits for this type, with the two relationships shown in the table below:
name
number of projections
[s]
1
[p]
3
[d]
5
[f]
7
[sp]
2
[sp2]
3
[sp3]
4
[sp3d]
5
[sp3d2]
6
- Second category: The name of a specific orbit, with each array ([ ]) corresponding to 1 projection orbit:
[px] [py] [pz] |
[dxy] [dyz] [dxz] [dz2] [dx2-y2] |
[fz3] [fxz2] [fyz2] [fxyz] [fz(x2-y2)] [fx(x2-3y2)] [fy(3x2-y2)] |
[sp-1] [sp-2] |
[sp2-1] [sp2-2] [sp2-3] |
[sp3-1] [sp3-2] [sp3-3] [sp3-4] |
[sp3d-1] [sp3d-2] [sp3d-3] [sp3d-4] [sp3d-5] |
[sp3d2-1] [sp3d2-2] [sp3d2-3] [sp3d2-4] [sp3d2-5] [sp3d2-6] |
备注
When the initial orbit is not defined (see Quickstart section 2.30), the program executes a randomly selected initial projection.