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Vasprun.xml

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Revision as of 14:45, 5 June 2025 by Csheldon (talk | contribs)

In addition to OUTCAR, output from VASP is stored using XML format in the vasprun.xml file for ease of use. Below, the structure of such a file is given with links to the corresponding pages:

Contents of file

The structure of vasprun.xml has the following main hierarchy:

  1. generator
  2. incar
  3. primitive cell
  4. kpoints
  5. parameters
  6. atom info
  7. structure
  8. calculation

Each section will be shown, with links to the relevant pages in the Wiki.

Generator

Contains all the information about the calculation run.

  • program
    • VASP
  • version
    • VASP version
  • subversion
    • Subversion and build details, including compilation details.
  • platform
    • Operating system and compiler used.
  • date
    • Date the calculation was performed (YYYY MM DD)
  • time
    • Time the calculation was performed (HH:MM:SS)

Incar

Input parameters read from the INCAR file.

  • SYSTEM
    • System description: e.g., face-centered cubic Silicon.
  • ISTART
    • Controls how the wave functions are initialized.
  • ICHARG
    • Controls how the charge density is initialized.
  • ENCUT
    • Energy cutoff for plane-wave basis set in eV.
  • ISMEAR
    • Smearing method for occupations.
  • SIGMA
    • Smearing width in eV.

Primitive cell

  • Structure
    • Structure details of the primitive cell.
  • Crystal
    • Crystal lattice information.
  • Basis
    • Basis vectors of the primitive unit cell in Angstroms: [math]\displaystyle{ a_1, a_2, a_3 }[/math]
  • Volume
    • Volume of the primitive unit cell in ų.
  • Rec_Basis
    • Reciprocal lattice basis vectors: [math]\displaystyle{ b_1, b_2, b_3 }[/math]
  • Positions
    • Atomic positions within the primitive cell (in direct coordinates). ?????
  • Primitive_Index ?????
    • Index representing the primitive cell.

Kpoints

Specifies the Bloch vectors (k points) used in the KPOINTS file to sample the Brillouin zone.

  • Generation
    • Method used for k-point generation: e.g., Monkhorst-Pack.
  • Divisions
    • Divisions along each reciprocal lattice vector for the Monkhorst-Pack mesh.
  • Usershift
    • User-defined shift for the k-point mesh.
  • Genvec1
    • First generator vector for the k-points.
  • Genvec2
    • Second generator vector for the k-points.
  • Genvec3
    • Third generator vector for the k-points.
  • Shift
    • Shift applied to the k-point mesh.
  • Kpointlist
    • Explicit list of k-points in reciprocal space.
  • Weights
    • Weights corresponding to each k-point.

Parameters

Parameters used for running the calculation.

General

General calculation parameters.

  • SYSTEM
    • System name.
  • LCOMPAT
    • Compatibility flag for older versions. ?????

Electronic

Electronic structure calculation parameters.

  • PREC
    • Precision setting for calculations (normal).
  • ENMAX
    • Maximum energy cutoff for plane waves in eV.
  • ENAUG
    • Augmentation charge cutoff in eV.
  • EDIFF
    • Convergence criterion for electronic self-consistency loop in eV.
  • IALGO
    • Algorithm for electronic minimization.
  • IWAVPR
    • Controls when wavefunctions are written to WAVECAR.
  • NBANDS
    • Number of bands to be calculated.
  • NBANDSLOW
    • Lower bound for bands considered in certain calculations. ?????
  • NBANDSHIGH
    • Upper bound for bands considered in certain calculations. ?????
  • NELECT
    • Total number of electrons in the system.
  • TURBO
    • Controls turbo molecular dynamics.
  • IRESTART
    • Controls restarts.
  • NREBOOT
    • Controls how many times the calculation restarts. ?????
  • NMIN
    • Minimum number of electronic steps.
  • EREF
    • Reference energy for some calculations. ?????

Electronic Smearing

Parameters related to electronic smearing.

  • ISMEAR
    • Smearing method.
  • SIGMA
    • Smearing width in eV.
  • KSPACING
    • K-point spacing for automatically generated KPOINTS.
  • KGAMMA
    • Enforces Gamma-centered k-point mesh. ?????
  • KBLOWUP
    • Controls blow-up of k-point mesh. ?????

Electronic Projectos'

Parameters for projectors in PAW method.

  • LREAL
    • Controls projection operators in real space.
  • ROPT
    • Controls real-space grid for projections. ?????
  • LMAXPAW
    • Maximum angular momentum for PAW projectors. ?????
  • LMAXMIX
    • Maximum angular momentum for charge density mixing. ?????
  • NLSPLINE
    • Controls non-local spline interpolation. ?????

Electronic Startup

Parameters for initializing the electronic calculation.

  • ISTART
    • Controls how the wave functions are initialized.
  • ICHARG
    • Controls how the charge density is initialized.
  • INIWAV
    • Controls how initial wavefunctions are generated. ?????

Electronic Spin

Parameters for spin polarization.

  • ISPIN
    • Spin polarization.
  • LNONCOLLINEAR
    • Non-collinear magnetism.
  • MAGMOM
    • Initial magnetic moments for each atom.
  • NUPDOWN
    • Net magnetic moment. ??????
  • LSORBIT
    • Spin-orbit coupling.
  • SAXIS
    • Axis for spin quantization.
  • LSPIRAL
    • Spiral magnetism. ?????
  • QSPIRAL
    • Q-vector for spiral magnetism. ?????
  • LZEROZ
    • For zeroing magnetization in z-direction. ?????
  • Electronic Exchange-Correlation
    • Parameters for exchange-correlation functional.
  • LASPH
    • Controls non-spherical contributions to the PAW potentials.
  • Electronic Convergence
    • Parameters for convergence criteria.
  • NELM
    • Maximum number of electronic self-consistency steps.
  • NELMDL
    • Number of non-self-consistent steps at the beginning.
  • NELMIN
    • Minimum number of electronic steps.
  • ENINI
    • Initial energy cutoff for basis set in eV.
  • Electronic Convergence Detail
    • Detailed convergence parameters.
  • LDIAG
    • Controls diagonalization.
  • LSUBROT
    • Controls subspace rotation.
  • WEIMIN
    • Minimum weight for bands.
  • EBREAK
    • Energy difference convergence criterion in conjugate gradient.
  • DEPER
    • Damping parameter.
  • NRMM
    • Number of vectors kept in RMM-DIIS.
  • TIME
    • Maximum time for one SCF step.
  • Electronic Mixer
    • Parameters for charge density mixer.
  • AMIX
    • Linear mixing parameter.
  • BMIX
    • Kerker mixing parameter.
  • AMIN
    • Minimum linear mixing parameter.
  • AMIX_MAG
    • Linear mixing parameter for magnetization density.
  • BMIX_MAG
    • Kerker mixing parameter for magnetization density.
  • Electronic Mixer Details
    • Detailed mixer parameters.
  • IMIX
    • Mixing type.
  • MIXFIRST
    • Mixes charge density from first step.
  • MAXMIX
    • Maximum number of steps for mixing.
  • WC
    • Kerker screening parameter.
  • INIMIX
    • Initial mixing type.
  • MIXPRE
    • Type of preconditioning for mixing.
  • MREMOVE
    • Number of old vectors removed from mixing history.
  • Electronic Dipolcorrection
    • Parameters for dipole correction.
  • LDIPOL
    • Dipole correction.
  • LMONO
    • Monopole correction.
  • IDIPOL
    • Direction for dipole correction.
  • EPSILON
    • Dielectric constant for dipole correction.
  • DIPOL
    • Position of the dipole.
  • EFIELD
    • External electric field.
  • LVACPOTAV
    • Writes averaged vacuum potential.
  • Grids
    • Parameters for real-space grids.
  • NGX
    • Number of grid points in x-direction for charge density.
  • NGY
    • Number of grid points in y-direction for charge density.
  • NGZ
    • Number of grid points in z-direction for charge density.
  • NGXF
    • Number of grid points in x-direction for wavefunctions.
  • NGYF
    • Number of grid points in y-direction for wavefunctions.
  • NGZF
    • Number of grid points in z-direction for wavefunctions.
  • ADDGRID
    • Adds a finer grid for PAW.
  • Ionic
    • Parameters for ionic relaxation/molecular dynamics.
  • NSW
    • Maximum number of ionic steps.
  • IBRION
    • Ionic relaxation algorithm.
  • MDALGO
    • Molecular dynamics algorithm. LINK TO MD CALCULATIONS????
  • ISIF
    • Controls what is relaxed.
  • PSTRESS
    • External pressure in kB.
  • EDIFFG
    • Convergence criterion for forces in eV/Å.
  • NFREE
    • Number of degrees of freedom to relax.
  • POTIM
    • Time step for ionic relaxation or MD in fs.
  • SMASS
    • Specifies the "mass" of the ions for damped MD.
  • SCALEE
    • Scales all calculated energies.
  • Ionic MD
    • Parameters for molecular dynamics specifics.
  • TEBEG
    • Initial temperature for MD in K.
  • TEEND
    • Final temperature for MD in K.
  • NBLOCK
    • Writes output every NBLOCK steps.
  • KBLOCK
    • Controls specific output for MD.
  • NPACO
    • Number of plane waves for the augmentation charge.
  • APACO
    • Controls the cutoff for augmentation charge.
  • Symmetry
    • Parameters for symmetry detection.
  • ISYM
    • Controls symmetry handling.
  • SYMPREC
    • Precision for symmetry detection.
  • DOS
    • Parameters for Density of States (DOS) calculations.
  • LORBIT
    • Controls local orbital projected DOS (0: no projected DOS).
  • RWIGS
    • Wigner-Seitz radii for DOS projection.
  • NEDOS
    • Number of energy points for DOS.
  • EMIN
    • Minimum energy for DOS.
  • EMAX
    • Maximum energy for DOS.
  • EFERMI
    • Fermi energy.
  • Writing
    • Parameters for writing output files.
  • NWRITE
    • Controls verbosity of output.
  • LWAVE
    • Writes WAVECAR file.
  • LDOWNSAMPLE
    • Downsamples wave functions.
  • LCHARG
  • LPARD
    • Writes partial charge densities.
  • LVTOT
    • Writes total local potential.
  • LVHAR
    • Writes Hartree potential.
  • LELF
    • Writes Electron Localization Function (ELF).
  • LOPTICS
    • Calculates optical properties.
  • STM
    • Parameters for scanning tunneling microscopy.

Performance

Parameters for performance optimization.

  • NPAR
    • Number of bands or k-points grouped on a node.
  • NSIM
    • Number of bands treated simultaneously.
  • NBLK
    • Block size for band diagonalization.
  • LPLANE
    • Parallelization over plane waves.
  • LSCALAPACK
    • Uses ScaLAPACK for diagonalization.
  • LSCAAWARE
    • Enables ScaLAPACK-aware mode.
  • LSCALU
    • Uses LU decomposition for ScaLAPACK.
  • LASYNC
    • Asynchronous communication.
  • LORBITALREAL
    • Uses real orbitals.

Miscellaneous

Miscellaneous parameters.

  • IDIOT
    • Controls some internal settings.
  • PHON_NSTRUCT
    • Number of structures for phonon calculations.
  • LMUSIC
    • Enables MUSIC code coupling.
  • POMASS
    • Mass of the pseudo-ion for MD.
  • DARWINR
    • Related to Darwin-Foldy term.
  • DARWINV
    • Related to Darwin-Foldy term.
  • LCORR
    • Applies core correction.
  • GGA_COMPAT
    • Ensures compatibility for GGA functionals.
  • LBERRY
    • Enables Berry phase calculation.
  • ICORELEVEL
    • Controls core level spectroscopy.
  • LDAU
    • Enables LDA+U correction.
  • I_CONSTRAINED_M
    • Constrained magnetization calculation.
  • Electronic Exchange-Correlation
    • Parameters for exchange-correlation functional.
  • GGA
    • Functional used.
  • XC_C
    • Specific correlation functional choice.
  • VOSKOWN
    • Voskown correlation.
  • LHFCALC
    • Enables Hartree-Fock calculations.
  • PRECFOCK
    • Precision for Fock exchange.
  • LSYMGRAD
    • Uses symmetric gradients in Fock exchange.
  • LHFONE
    • One-shot Hartree-Fock calculation.
  • LRHFCALC
    • Performs real-space Hartree-Fock calculation.
  • LTHOMAS
    • Includes Thomas-Fermi screening.
  • LMODELHF
    • Uses a model Hartree-Fock.
  • LFOCKACE
    • Uses accelerated Fock exchange.
  • ENCUT4O
    • Energy cutoff for 4-center integrals in hybrid functionals.
  • EXXOEP
    • Exact exchange for optimized effective potential.
  • FOURORBIT
    • Controls 4-orbital calculations.
  • AEXX
    • Mixing parameter for exact exchange.
  • HFALPHA
    • Mixing parameter for Hartree-Fock.
  • MCALPHA
    • Mixing parameter for Monte Carlo.
  • ALDAX
    • Mixing parameter for LDA exchange.
  • AGGAX
    • Mixing parameter for GGA exchange.
  • AMGGAX
    • Mixing parameter for meta-GGA exchange.
  • ALDAC
    • Mixing parameter for LDA correlation.
  • AGGAC
    • Mixing parameter for GGA correlation.
  • AMGGAC
    • Mixing parameter for meta-GGA correlation.
  • NKREDX
    • Reduction of k-points in x-direction for Fock exchange.
  • NKREDY
    • Reduction of k-points in y-direction for Fock exchange.
  • NKREDZ
    • Reduction of k-points in z-direction for Fock exchange.
  • SHIFTRED
    • Shifts the reduced k-mesh.
  • ODDONLY
    • Uses odd k-points only.
  • EVENONLY
    • Uses even k-points only.
  • LMAXFOCK
    • Maximum angular momentum for Fock exchange.
  • NMAXFOCKAE
    • Controls basis set for all-electron Fock exchange.
  • LFOCKAEDFT
    • Performs all-electron Fock exchange.
  • HFSCREEN
    • Screening parameter for hybrid functionals.
  • HFSCREENC
    • Screening parameter for correlation in hybrid functionals.
  • NBANDSGWLOW
    • Lower band index for GW calculations.
  • VdW DFT
    • Parameters for van der Waals (vdW) density functional theory.
  • LUSE_VDW
    • Enables vdW density functional.
  • IVDW_NL
    • Chooses specific non-local vdW functional.
  • LSPIN_VDW
    • Includes spin in vdW calculations.
  • ZAB_VDW
    • Parameter for vdW-DF.
  • GAMMA_VDW
    • Parameter for vdW-DF.
  • ALPHA_VDW
    • Parameter for vdW-DF.
  • PARAM1
    • General parameter for vdW calculations.
  • PARAM2
    • General parameter for vdW calculations.
  • BPARAM
    • Parameter for DFT-D3.
  • CPARAM
    • Parameter for DFT-D3.

Model GW

Parameters for model GW calculations.

  • MODEL_GW
    • Type of model GW calculation.
  • MODEL_EPS0
    • Static dielectric constant for model GW.
  • MODEL_ALPHA
    • Mixing parameter for model GW.
  • Linear Response Parameters
    • Parameters for linear response calculations.
  • LEPSILON
    • Calculates dielectric function.
  • LRPA
    • Uses RPA for response functions.
  • LNABLA
    • Calculates derivatives with respect to nabla.
  • LVEL
    • Calculates current-current response.
  • CSHIFT
    • Complex shift for dielectric function.
  • OMEGAMAX
    • Maximum frequency for response functions.
  • DEG_THRESHOLD
    • Threshold for degeneracy.
  • RTIME
    • Imaginary part of the frequency in real-time propagation.
  • WPLASMAI
    • Imaginary part of plasma frequency.
  • DFIELD
    • Applied displacement field.
  • WPLASMA
    • Plasma frequency parameters.
  • Orbital Magnetization
    • Parameters for orbital magnetization calculations.
  • NUCIND
    • Nuclear induced magnetic field.
  • MAGPOS
    • Position for local orbital magnetization.
  • LNICSALL
    • Calculates non-local orbital magnetization for all atoms.
  • ORBITALMAG
    • Calculates orbital magnetization.
  • LMAGBLOCH
    • Bloch-orbital magnetization.
  • LCHIMAG
    • Magnetic susceptibility.
  • LGAUGE
    • Applies a gauge transformation.
  • MAGATOM
    • Specifies atom for local orbital magnetization.
  • MAGDIPOL
    • Magnetic dipole moments.
  • AVECCONST
    • Constant vector potential.
  • Response Functions
    • Parameters for various response function calculations.
  • LALL_IN_ONE
    • Calculates all response functions in one run.
  • IALL_IN_ONE
    • Selects specific response functions.
  • NBANDS_WAVE
    • Number of bands for response function calculations.
  • LFINITE_TEMPERATURE
    • Finite temperature effects.
  • LADDER
    • Includes ladder diagrams.
  • LRPAFORCE
    • Calculates RPA forces.
  • LFXC
    • Includes beyond RPA exchange-correlation kernel.
  • LHARTREE
    • Includes Hartree term in response.
  • IBSE
    • Specifies the type of Bethe-Salpeter Equation (BSE) calculation.
  • KPOINT
    • Specific k-point for some response calculations.
  • LTCTC
    • Calculates current-current correlation function.
  • LTCTE
    • Calculates current-energy correlation function.
  • LTETE
    • Calculates energy-energy correlation function.
  • LTRIPLET
    • Includes triplet states in BSE.
  • LFXCEPS
    • Includes exchange-correlation effects in the dielectric function.
  • LFXHEG
    • Uses uniform electron gas approximation for exchange-correlation effects.
  • NATURALO
    • Controls natural orbital calculations.
  • LHOLEGF
    • Calculates hole Green's function.
  • L2ORDER
    • Performs second order calculations.
  • LDMP1
    • First damping parameter.
  • LMP2LT
    • Performs MP2 calculation for lattice dynamics.
  • LSMP2LT
    • Performs spin-polarized MP2 calculation for lattice dynamics.
  • LGWLF
    • Calculates GW quasiparticle lifetimes.
  • ENCUTGW
    • Energy cutoff for GW calculations.
  • ENCUTGWSOFT
    • Soft energy cutoff for GW calculations.
  • ENCUTLF
    • Energy cutoff for local field effects.
  • ESF_SPLINES
    • Uses splines for energy shift function.
  • ESF_CONV
    • Convergence for energy shift function.
  • ESF_NINTER
    • Number of interpolation points for energy shift function.
  • LMAXM
    • ADD DESCRIPTION
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