Release NotesΒΆ

Version 1.3.0 (01 Aug. 2021)
  • Added plot utility to generate graphs of calculated data in the post-processing. The plot utility is still under development in the preview release.

  • Added a new feature to simulate STM images based on Tersoff-Hamann approximation (task 325);

  • Added a new feature to generate nanotube with specified slab (task 808);

  • Added a new feature to generate spin-texture plot for 2D materials (task 652);

  • Added a new feature to calculate the spatial-dependent mechanical properties for the given elastic contants read from the ELASTIC_TENSOR.in for bulk or ELASTIC_TENSOR_2D.in for 2D materials (task 204);

  • Added a new parameter GET_INTERPOLATED_DATA in ~/.vaspkit file to control whether to interpolate charge/spin density, potential, band structure onto denser meshes. For more details see vaspkit/how_to_set_environment_variable file;

  • Added a new papameter AUTO_PLOT in ~/.vaspkit file to control whether to auto-plot data graphs in the post-processing. For more details see vaspkit/how_to_set_environment_variable file; The old parameter PLOT_MATPLOTLIB will be obsoleted in the version newer than 1.2.5.

  • Added a new papameter AUTO_SUBMIT_JOB in ~/.vaspkit file to control whether to auto-submit vasp job quene after running vaspkit. Alternately, the vasp job quene can be submitted vwith task 109. You need to set the job configure in ~/.vaspkit file before use this utility. For more details see vaspkit/how_to_set_environment_variable file;

  • Added three new papameters MAX_ATOM_NUMBER, MIN_LATTICE_ANGLE and MAX_LATTICE_ANGLE in ~/.vaspkit file to screen heterostructures. For more details see vaspkit/how_to_set_environment_variable file (task 804);

  • Fixed a bug in reading the real and imaginary parts of dielectric function from vasprun.xml file (tasks 710 and 711);

  • Fixed a bug in generating random substitutional alloys (task 802);

  • Updated elastic, d-band center, wavefunction plot and 2D Fermi surface utilities.

  • Minor bug fixes and optimizations.

Version 1.2.5 (08 Feb. 2021)
  • Added a new feature to calculate the angular-dependent mechanical properties, Vickers hardness and eigenvalues of the stiffness matrix (tasks 200-203);

  • Added support to print the POTCAR information of each species when generate POTCAR file (task 103);

  • Added a new parameter GET_DOS_FROM_HYBRID_BAND in ~/.vaspkit file to control whether to calculate DOS using tetrahedron method for the hybrid band-structure calculations (tasks 252-257);

  • Added a new parameter SCISSOR_CORRECTION in ~/.vaspkit file to control whether to correct the DFT band gap to the exprimental value by applying a rigid shift of the conduction band with respect to the valence band. For more details see vaspkit/how_to_set_environment_variable file;

  • Upgraded the visualization of K-Path in the first Brillouin Zone utility (task 309);

  • Fixed a bug in calculating the elastic stability conditions of monoclinic crystal system (tasks 201 & 202);

  • Fixed a bug in writting spin-polarized fermi-surface (tasks 262-265);

  • Minor bug fixes and optimizations.

Version 1.2.4 (01 Dec. 2020)
  • Added a new feature to calculate the sum of orbital-projected fermi-surface for selected atoms and orbitals (task 265, 257 and 285);

  • Added a new feature to deal with non-collinear WAVECAR in band unfolding, transition dipole moment and wavefunction plot (tasks 282, 713 and 511);

  • Fixed a bug in spin-polarized wavefunction plot (task 511).

Version 1.2.3 (20 Nov. 2020)
  • Added a new feature to calculate magnetic anisotropy energy (task 621). For more details see two examples in vaspkit/examples/MAE;

  • Added a new feature to calculate the sum of projected band for selected atoms and orbitals (tasks 216, 257 and 285);

  • Added a new feature to calculate k-resolved DOS (tasks 216, 257, 282 and 285). For more details see two examples in vaspkit/examples/k_resolved_DOS;

  • Added a new reature to calculate transformation matrix from the PRIMCELL.in file when the TRANSMAT.in file does not exist when calculate band unfolding (task 28);

  • Added a new feature to write the raw data when calculate effective mass (task 912);

  • Fixed a minor bug in calculating band structure unfolding.

Version 1.2.2 (01 Nov. 2020)
  • Added a new feature to calculate orbital-projected Fermi suraface with FermiSurfer format (https://fermisurfer.osdn.jp/) (task 264);

  • Added a new parameter NORMALIZE_ORBITAL_WEIGHTS in ~/.vaspkit file to control whether to normalize orbital-projected weight in each state;

  • Added a new parameter REORIENTATE_LATTICE_VECTORS in ~/.vaspkit file to control whether to reorientate lattice vectors when build supercell or heterojunction;

  • Fixed a bug in writting hybrid band structure and band structure unfolding;

  • Optimized the sub-menu of structure editor (task 4).

Version 1.2.1 (01 Oct. 2020)
  • Added a new feature to generate random substitutional alloy with specified number of atoms (task 802);

  • Added a new feature to delete the selected all atoms (task 801);

  • Added a new feature to calculate various mechanical properties for 2D polycrystalline materials (tasks 200 & 201);

  • Added a new feature to fix (FFF) the selected all atoms (task 404);

  • Added a new feature to move the selected all atoms (task 405);

  • Added a new feature to generate MD trajectories of the selected all atoms (task 729);

  • Added a new interface to calculate the normalized trace of interatomic force constant tensors, which is contributed by P.F.LIU@IHEP (task 738);

  • Added a new feature to write Fermi surface file with Fermisurfer format (https://fermisurfer.osdn.jp/) task (263);

  • Added the parameter GET_IRREDUCIBLE_KPOINTS in ~/.vaspkit file to control whether to generate k-points in the symmetry-irreducible wedge of the Brillouin Zone. If you perform hybrid band calculations including spin-orbit coupling, I strongly suggest to set GET_IRREDUCIBLE_KPOINTS = FASLE. For more details see vaspkit/how_to_set_environment_variable file;

  • Fixed a bug in calculating transition dipole moment of DFT-band structure calculations (task 713);

  • Online tutorials of vaspkit program are now available on its official website (https://vaspkit.com);

  • Minor bug fixes and optimizations.

Version 1.2.0 (20 Aug. 2020)
  • Added a new feature to calculate elastic contants using stress-strain method (task 200);

  • Added a new feature to calculate temperature dependent elastic constants using stress-strain method together with ab initio molecular dynamic (task 200);

  • Added a new feature to calculate mean squared displacement averaged by several frames (tasks 721 and 722);

  • Added a new feature to calculate diffusion coefficient and ionic mobility from MSD.dat file (task 723);

  • Added a new feature to calculate orbital-projected effective band structure from WAVECAR and PROCAR files (task 283);

  • Added a new feature to calculate total/projected density of states using the optimized tetrahedron method when performing hybrid band-structure calculations;

  • Added a new feature to calculate projected density of states from EIGENVAL and RROCAR files (task 118);

  • Added a new feature to calculate projected density of states for the specified k-point index (task 119);

  • Added a new feature to calculate projected density of states for the specified band index (task 120);

  • Added the parameter PHS_CORRECTION in ~/.vaspkit file to control whether to make PBE-HSE06-Sum rule (PHS) correction during the linear optical calculations (task 700 and 701). For more details see vaspkit/how_to_set_environment_variable file and an example in vaspkit/examples/PHS_GaAs folder;

  • Added the PYTHON_BIN variable to set the Python executable program with its installation path and deleted the PYTHON_VERSION variable in the ~/.vaspkit file;

  • Improved the algorithm of finding the redefined cell (task 400);

  • Improved the algorithm of unwrapping the molecular dynamics trajectories thanks to Prof. Z.Y. Fan;

  • Improved the algorithm of finding the primtive cell from the standardized convenstional cell;

  • Significantly reduced memory usage when calculating band-structure unfolding and transition dipole moment in band structure calculations;

  • Updated 3D Band-Structure utility to sample k-mesh in the irreducible Brillouin zone (task 231);

  • Updated to spglib 1.16.0;

  • Updated K-Path utility to suppport triclinic system (task 303);

  • Implemented the libTetraBZ library to perform Brillouin-zone integration by using the tetrahedron method. More details are given in Phys. Rev. B 89, 094515 (2014);

  • Fixed a bug in calculating band gap of the spin-polarized systems (task 911);

  • Fixed a bug in calculating the spin-polarized band-structure unfolding (task 282);

  • Fixed a bug in generating KPOINTS file for the effective mass calculations (task 912);

  • Fixed a bug in finding conventional cell (task 603);

  • Fixed a bug in normalizing the wave function for a specified KPOINT (tasks 712);

  • Fixed a bug in reading the PROCAR file for the systems including f valence electrons and SOC effect;

  • Minor bug fixes and optimizations.

Version 1.12 (01 Mar. 2020)
  • Fixed a bug in calculating charge density difference (task 341);

  • Fixed a bug in reading EOS.in file (task 205).

Version 1.11 (25 Feb. 2020)
  • Fixed a bug in generating KPOINTS file for Band-Structure Unfolding (task 281);

Version 1.10 (25 Feb. 2020)
  • Added a new feature to calculate pair correlation function between two elements (task 724);

  • Added a new feature to calculate velocity autocorrelation function (tasks 725 and 726);

  • Added a new feature to calculate vibrational DOS (tasks 727 and 728);

  • Added a new feature to print the complex transition dipole moment vector in the TDM.dat suggested by G.Tang@BIU and other researchers (task 713);

  • Added a new feature to calculate Fermi velocity (task 917);

  • Added a new feature to calculate angular-dependent effective-mass and Fermi velocity (task 914);

  • Added a new feature to calculate linear optical spectrums for two-dimensional materials (task 710);

  • Added a new feature to calculate projected band-structure by element weight (tasks 215 and 256);

  • Added a new feature to calculate local density of states for each element (task 116);

  • Added a new feature to calculate parity of wave functions from the WAVECAR file (task 513); This is an experimental feature;

  • Implemented an interface to calculate the sorted phonon band-structure using Phonopy package, which is contributed by P.F.LIU@IHEP (task 739). More details are given in Phys. Rev. B 6, 6046 (2018);

  • Updated EOS utility (task 205); See several examples in vaspkit/examples/eos;

  • Fixed a bug in customizing INCAR file pointed by G.Tang (task 101);

  • Fixed a bug in calculating valence and conduction band edges referenced to vacuum level for 2D materials (task 927)

  • Fixed a bug in reading elastic tensor from OUTCAR file pointed by G.Tang (task 101);

  • Fixed a bug in reading hybrid DFT band structure data (task 252);

  • Fixed a bug in generating LOCPOT.xsf file (task 428);

  • Fixed a bug in generating KPOINTS file for 3D band structure-calculation (task 231);

  • Minor bug fixes and optimizations.

Version 1.00 (16 Sep. 2019)
  • Added a new feature to calculate macroscopic average of charge density (task 317) and potential (task 427);

  • Added a new feature to calculate total density of states from EIGENVAL file (task 117);

  • Added a new feature to calculate transition dipole moment at single kpoint (task 712) or at all kpoints in band-structure calculations (task 713);

  • Added a new feature to calculate total and partial joint density of state suggested by G.Tang@BIU and Q.D.SUN@CSRC (tasks 716 and 717);

  • Added a new feature to read dielectric function from vasprun.xml file directly when both REAL.in and IMAG.in files not exist in linear optical calculations (task 711);

  • Added a new feature to reorientate the vacuum slab along z direction automatically when get the standardized 2D crystal/primitive cell (tasks 923 and 302);

  • Added a new feature to read elastic stiffness tensor from ELASTIC_TENSOR.in file and calculate various mechanical properties suggested by P.F.LIU@IHEP (task 202);

  • Added a new feature to save CHGCAR/PARCHG (task 319), LOCPOT/ELFCAR (task 429) and WaveFunction files (task 512) to Gaussian Cube format;

  • Added supoort to generate kpath with time-reversal symmetry breaking under command-line mode (tasks 302, 303 and 251), e.g., vaspkit -task 303 -timesym 0 (1/0 for on/off);

  • Added a new feature to move 2D slab to the bottom of z direction (task 920);

  • Added a new feature to rotate lattice vector (task 408);

  • Added a new feature to sort atom coordinates in the specified direction (task 410);

  • Added the parameter WRITE_SELECTIVE_DYNAMICS in ~/.vaspkit file to control whether the selective dymanics set will be forced to write; For more details see vaspkit/how_to_set_environment_variable file for reference;

  • Updated band unfolding utility, with no constraints on the lattice vectors of supercell parallel to those of primiticel cell, i.e. transformation matrix not need to be diagonal (task 400). See several examples in vaspkit/examples/band_unfolding;

  • Updated the algorithm to determine the dimensionality of structure;

  • Updated the algorithm to determine the independent elastic constants and elastic stability conditions for 2D materials (task 201);

  • Updated the English manual;

  • Updated to spglib 1.13.0;

  • Fixed a bug in extracting projected density-of-states in non-collinear calculations pointed by Y.Q.ZHOU@THU;

  • Fixed a bug in printing d-band center pointed by D.X.WU@USTC;

  • Fixed a bug in printing incorrect band edge positions in BAND_GAP file in hybrid band-structure calculations (task 252);

  • Fixed a bug in VASP2BoltzTraP interface introduced in vaspkit.0.7x (task 73);

  • Minor bug fixes and significant optimizations.