10 Release Notes

10.1 2025A

Pseudopotential Update

LDA and PBE pseudopotentials for elements of periods 4-6 (K Ca Sc Ti V Fe Co Ni Cu Zn Ga Ge As Se Br Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te Hf Ta W Re Os Ir Pt Au Hg Pb Bi Po) have been updated to version 1.1, improving computational accuracy and lowering the cutoff energy.

Functional Improvements

  1. Optimized memory consumption during pcharge calculation

  2. Comprehensive code optimization significantly improves computation speed.

10.2 Release Notes for Version 2023A

New Features

  1. Support for constant potential method in SCF calculations

  2. Implicit solvent model is supported.

  3. AIMD calculations now include a Langevin thermostat (barostat), adding support for NPT/NPH ensembles; aimd.thermostat=none is renamed to SA (simulated annealing).

  4. Support for fitting and band interpolation calculations with Maximally Localized Wannier Functions (MLWF).

Pseudopotential Updates

LDA and PBE pseudopotentials for the first three periods (H, He, Li, Be, B, C, N, O, F, Ne, Na, Mg, Al, Si, P, S, Cl, Ar) are released in version 1.1, improving computational accuracy and reducing the cutoff energy.

IO Tuning

  1. Added HDF5 format files as the default output file format for DS-PAW, and the JSON format output files will no longer be maintained.

  2. Modified the output for the DS-PAW.log parameters.

  3. Remove tmp folder

Feature Optimization

  1. Added Pulay option for scf.mixType

  2. Added 'atom' and 'shape' options to relax.freedom

  3. Added the relax.pressure parameter.

  4. Added parameters related to FFT grid: cal.FFTGrid, cal.supGrid

  5. Added support for the cal.opticalGrid parameter when io.optical=true.

  6. Added support for alternative writing styles in band.kpointsNumber

  7. Added the corr.dftuForm parameter to determine the DFT+U method type.

  8. Added support for exchange-correlation functionals compatible with semi-empirical VDW corrections.

Updated 2023A 2024/04/03

  1. Supplement the output of the wave function derivative with respect to k during optical calculations.

Feature optimization

  1. Added sys.spinDiff parameter to restrict the difference in the number of spin-up and spin-down electrons.

  2. Added corr.coreEnergy parameter to control whether core electron energy levels are calculated.

  3. Fixed a bug where the mag parameter was read incorrectly in some cases.

Updated on 2024/03/15 (2023A)

Feature Optimization

  1. Fixed the issue where single-atom calculations of H, using PWSP pseudopotentials, resulted in errors.

  2. Optimized the HSE calculation code to avoid Intel errors.

2023A Updated on 2024/01/12

IO adjustments

  1. Added Fermi level information to rho.bin.

    1. When task=dos/band, the Fermi level can be directly read from rho.bin without reading from system.json; (This version is compatible with older versions of rho.bin that do not contain EFermi, but the older version of DS-PAW cannot read the rho.bin output by this version)

    2. Added parameter band.EfShift, which controls whether to read EFermi from rho.bin when task=band is used.

  2. Supplement the ##PARAMETERS## section of DS-PAW.log with io.band and io.dos output.

  3. Added band information output to DS-PAW.log

Feature optimization

  1. Fixed an issue where the partial results were incorrect when task=pcharge;

  2. Added parameter scf.timeStep to adjust the convergence of electronic steps when cal.methods is set to 4 or 5.

  3. Added parameter task=optical.

    1. Renamed the parameter cal.opticalGrid to optical.grid

    2. Added parameters optical.KKEta, optical.smearing, optical.sigma, optical.Emax

2023A Updated on 2023/10/07

IO adjustments

  1. Fixed an issue where a warning would be incorrectly output when sys.functional was not defined in the input file when sys.hybrid = true.

  2. Fixed an issue where the number of FinalStep outputs did not match the number of step-XX outputs when task=aimd/relax.

Feature optimization

  1. Optimized the acoustic calculation module to strictly adhere to the acoustic sum rule.

  2. Fix the issue of abnormal forces in the complex density functional task=relax.

2023A Updated on 2023/6/21

IO Adjustment

  1. Add force-related outputs in neb0X.h5 during NEB calculations.

  2. Change E2095 error to warning and add relevant explanations

  3. Adjust the output format for task=wannier

  4. Increase the number of significant digits for reading and writing sys.fixedP-related data and parameter passing.

Feature Optimization

  1. Optimized the band.unfolding algorithm to reduce the probability of memory crashes.

  2. In the FixedPotential iteration, precision control is implemented for the output .input.json file to prevent redundant calculations in some cases.

  3. Fixed data format issues in some .txt output files, preventing data output stacking.

2023A Update: May 9, 2023

I/O Adjustments

  1. Adjusted output information related to task=neb, sys.hybrid=true, and scf.mixType=Broyden.

  2. Fixed the error where HeatCapacity output was null when task=phonon and phonon.thermal=true.

Feature Enhancements

  1. Added fixed lattice and atom position information to latestStructure.as; fixed a bug related to incorrect mag information output.

  2. Adjusted the io.magProject default value to true when sys.spin is set to collinear/non-collinear.

  3. Fixed an issue with incorrect reading of mag-related information from relax.json/relax.h5 during continued calculations.

10.3 Function Summary

_images/intro.jpg

10.4 Release History

2022A

New Features

  1. Support for revPBE/PBEsol/RPBE exchange-correlation functionals

  2. Supports vdW functionals: vdW-optPBE, vdW-optB88, vdW-optB86b, vdW-DF, vdW-DF2, and vdW-revDF2

  3. Supports simulation of external electric field effects

  4. Supports NEB calculations with variable lattice systems (solid state NEB, ssNEB)

  5. Supports calculation of ferroelectric polarization using modern polarization theory

  6. Support band unfolding functionality

  7. Support calculation of Helmholtz free energy/constant volume heat capacity/entropy using force constant matrix

  8. Support calculation of phonon band with long-range Coulomb interaction considered

  9. Support calculation of dielectric tensors using the linear response method

  10. Support calculation of piezoelectric tensors using the linear response method

  11. Support calculation of Born effective charges using the linear response method

  12. Support Bader charge analysis

  13. Support constraining lattice degrees of freedom along specified dimensions during structure optimization.

Feature Optimization

  1. Supported .paw (Hongzhiwei PAW pseudopotential format) / .potcar (VASP POTCAR pseudopotential format) / .pawpsp (GBRV PAW pseudopotential format)

  2. Added a preconditioned conjugate gradient method in the self-consistent iteration algorithm.

  3. Added a fast inertial relaxation method in NEB relaxation.

  4. Added a convergence criterion option for energy convergence in structure relaxation and NEB calculations.

  5. Added support for modifying the Alpha and Omega coefficients in hybrid functionals, and accelerated hybrid functional calculations using the Adaptively Compressed Exchange Operator.

  6. Added projected magnetic moment information, maximum force during structure relaxation, maximum force during transition state search, and band gap information in the output file.

  7. Added a temporary calculation folder paw_tmp within the calculation directory to store intermediate files and error messages.

2021B

New Features

  1. Support for CI-NEB method for transition state search

  2. Supports hybrid functionals PBE0, HSE03, and HSE06.

  3. Support DFT-D2 and DFT-D3 van der Waals corrections

  4. Supports calculation of dielectric constant, refractive index, reflectivity, absorption coefficient, extinction coefficient, and more

  5. Support calculations for charged systems.

  6. Support spin-orbit coupling

  7. Support phonon band structure and density of states calculations using the finite displacement method.

  8. Support phonon band structure and density of states calculations using the DFPT method

  9. Support DFT+U for strongly correlated systems

  10. Support first-principles molecular dynamics calculations

2021beta

New Features

  1. Using a plane-wave basis set to expand the wavefunctions

  2. Using the Projector Augmented-Wave (PAW) method for pseudopotentials

  3. Structure relaxation calculations, supporting atomic position relaxation, lattice relaxation, and lattice and atomic position relaxation

  4. Self-consistent field (SCF) calculations

  5. Support non-spin-polarized, collinear spin-polarized, non-collinear spin-polarized, and spin-orbit coupling systems

  6. Total energy calculation

  7. Atomic force calculation

  8. Stress calculation

  9. Band structure (projected band structure) calculation

  10. Electronic density of states (projected density of states) calculation

  11. Electron Localization Function (ELF) calculation

  12. Potential calculation, supporting electrostatic potential and local potential calculations