Welcome to DS-PAW

Table of Contents:

• 1 Software Introduction
  • 1.1 Command Description
    • List command list
    • detail command description
  • 1.2 run program running
    • submit command to submit execution
    • Submit the script to run
• 2 Quickstart
  • 2.1 relax structure calculation
    • \(Si\) atom structure relaxation input file
    • run program running
    • Analysis Results Analysis
  • 2.2 SCF Self-Consistent Calculation
    • Input File Preparation for Self-Consistent Calculation of \(Si\) Atom
    • Run the program.
    • Analysis of the calculation results
  • 2.3 band structure calculation
    • \(Si\) band structure calculation input file
      • task = band two-step calculation
      • task = scf: one-step calculation
    • Run the program.
    • Analysis of the calculation results.
  • 2.4 pband Projection of Band Calculation
    • Si Projected Band Structure Input File
    • Run the program
    • Analysis Results
  • 2.5 DOS calculation
    • Input file for Density of States (DOS) calculation of a Si system
      • task = dos two-step calculation
      • task = scf one-step calculation
    • run the program
    • Analysis of the calculation results
  • 2.6 pdos Projected Density of States Calculation
    • \(Si\) projected density of states calculation input file
    • Run the program
    • Analysis of the calculation results.
  • 2.7 potential calculation
    • Input file for \(Si\) potential function calculation
      • task = potential two-step calculation
      • task = scf one-step calculation
    • Run the program.
    • Analysis of the calculation results
  • 2.8 elf calculation of electronic local density
    • \(Si\) Electronic Localized Function calculation input file
      • task = elf two-step calculation
      • task = scf one-step calculation
    • Run the program
    • Analysis Results
  • 2.9 pcharge Part Charge Density Calculation
    • Input file for partial charge density calculation of graphene
    • run program execution
    • Analysis of the calculation results
  • 2.10 hse hybrid functional calculation
    • \(Si\) Hybrid Functional Calculation Input File
    • Run the program.
    • Analysis of calculation results
    • Modifying the hybrid functional Alpha coefficient
  • 2.11 van der Waals Correction Calculation
    • Graphite structure relaxation input file
      • Empirical Correction
      • Functional Correction
    • run the program
    • Analysis of calculation results
  • 2.12 Optical Property Calculations
    • \(Si\) optical property calculation input file
      • task = optical two-step calculation
      • task = scf one-step calculation
    • run the program
    • Analysis of calculation results
  • 2.13 Frequency Calculation
    • \(CO\) frequency calculation input file
    • run program execution
    • Analysis of calculation results
  • 2.14 Calculating elastic constants
    • \(Si\) Input file for elastic constant calculation
    • run program execution
    • Analysis of the calculation results.
  • 2.15 NEB Transition State Calculation
    • Transition state calculation input file \(Pt\)
    • run program execution
    • Analysis of calculation results
  • 2.16 Phonon Dispersion Calculation
    • \(MgO\) Phonon Dispersion Calculation Input File
    • run program execution
    • Analysis of Calculation Results
    • Analysis of NAC calculation results
    • fdphonon: Finite Displacement Method for Phonon Calculation
  • 2.17 soc spin-orbit coupling calculation
    • \(Bi_{2}Se_{3}\) Spin-Orbit Coupling Calculation Input File
    • Run the program
    • Analysis Result Analysis
  • 2.18 AIMD molecular dynamics simulation
    • Input file for \(H_{2}O\) molecular dynamics simulation
    • run the program
    • Analysis of calculation results.
  • 2.19 efield plus applied electric field calculation
    • Input file for silicene calculation with external electric field in vacuum
    • run program execution
    • Analysis of calculation results
  • 2.20 polarization ferroelectric calculation
    • \(HfO_{2}\) Ferroelectric Calculation Input File
    • Run the program.
    • Analysis of calculation results
  • 2.21 Bader Charge Calculation
    • Input file for Bader charge calculation of \(NaCl\) crystal
    • Run the program
    • Analysis results analysis
  • 2.22 bandunfolding calculation
    • \(Cu_{3}Au\) band unfolding calculation input file
    • run program execution
    • Analysis of calculation results.
  • 2.23 epsilon Dielectric Constant Calculation
    • \(Si\) dielectric constant calculation input file
    • run program execution
    • Analysis of calculation results
  • 2.24 Piezoelectric Tensor Calculation
    • Input file for piezoelectric tensor calculation of \(AlN\)
    • run program execution
    • Analysis of calculation results
  • 2.25 fixcell Fixed Basis Vector Relaxation Calculation
    • Fixed-basis-vector relaxation calculation input file for \(MoS_{2}\)
    • Run the program.
    • Analysis of calculation results
  • 2.26 Calculation of Thermodynamic Properties of Phonons for Thermal Transport
    • Input file for phonon thermodynamic properties calculation of \(Si\)
    • Run the program
    • Results Analysis
  • 2.27 solid state NEB calculation
    • \(HfZrO\) Solid state NEB input file
    • Run the program.
    • Analysis of the calculation results
  • 2.28 Solvation Energy Calculation
    • \(H_{2}O\) solvation energy calculation input file
    • run program execution
    • Analysis of the calculation results
  • 2.29 fixedpotential fixed potential calculation
    • \(Cu-slab\) Fixed Potential Calculation Input File
    • Run the program.
    • Analysis of calculation results
  • 2.30 Wannier interpolation band structure calculation
    • Si Interpolation Band Structure Input File
    • run the program
    • Analysis Results Analysis
  • 2.31 ref References
• 3 Application Cases
  • 3.1 Calculation of the Magnetic Moment of Atom \(O\)
    • File Preparation for Self-Consistent Calculation of an \(O\) Atom
    • Run the program
    • Analysis of calculation results.
  • 3.2 \(NiO\) antiferromagnetic calculation
    • Self-consistent calculation for the \(NiO\) system
    • run the program
    • Analysis of self-consistent field (SCF) calculation results
    • \(NiO\) Density of States Calculation
    • run the program
    • Analysis of DOS (Density of States) Calculation Results
    • \(NiO\) system DFT+U density of states calculation
  • 3.3 \(AuAl\) slab model work function calculation
    • File Preparation for Self-Consistent Calculation of the \(AuAl\) Slab Model
    • run program execution
    • workfunction data analysis
  • 3.4 \(Ru-N4\) Computational Electrocatalysis of Nitrogen Reduction Reaction
    • Flow Calculation Procedure and Input Files
      • Build the model
      • Relaxation Structure Relaxation
      • Energy Calculation
      • ReactionEnergy Calculation
    • Run the program
    • ReactionEnergy Reaction Energy data analysis
  • 3.5 ref References
• 4 Pseudopotential Explanation
  • 4.1 hzw internal PAW pseudopotential
  • 4.2 VASP Pseudopotentials
  • 4.3 GBRV Pseudopotential
  • 4.4 Compare Pseudopotentials
    • \(Si\) band structure calculation
    • Multi-system band gap calculation
• 5 Parameters Explanation
  • 5.1 parameter parameter list
  • 5.2 Detail parameter description
• 6 Output File Format Specification
  • 6.1 relax.h5
  • 6.2 scf.h5
  • 6.3 rho.h5
  • 6.4 rhoBound.h5
  • 6.5 band.h5
  • 6.6 dos.h5
  • 6.7 potential.h5
  • 6.8 elf.h5
  • 6.9 pcharge.h5
  • 6.10 optical.h5
  • 6.11 frequency.h5
  • 6.12 elastic.h5
  • 6.13 neb.h5
  • 6.14 neb01.h5
  • 6.15 phonon.h5
  • 6.16 phonon001.h5
  • 6.17 aimd.h5
  • 6.18 epsilon.h5
  • 6.19 wannier.h5
• 7 Restart calculation
  • 7.1 Continuation of Relax Calculation Instructions
  • 7.2 NEB Transition State Calculation Continuation Instructions
  • 7.3 Instructions for Continuing AIMD Molecular Dynamics Simulations
  • 7.4 Continuation Instructions for fixedPotential Calculations
  • 7.5 Read rho and wave restart instructions
• 8 Auxiliary Tool User Guide
  • 8.1 Installation and Updates
    • Update dspawpy
  • 8.2 structure structure conversion
  • 8.3 Volumetric Data Processing
    • volumetricData Visualization
    • Differential volumetric data visualization
    • Volumetric data plane average
  • 8.4 band data processing
    • Conventional Band Treatment
    • The band is projected onto each element separately, with the size of the data points representing the element's contribution to the orbital.
    • Band projections onto different elements' different orbitals
    • Projecting band structure onto different atomic orbitals
    • Band unfolding processing
    • band-compare band structure comparison figure processing
  • 8.5 DOS Data Processing
    • Total Density of States
    • Project Density of States onto different orbitals
    • Projecting the density of states onto different elements
    • Projecting the density of states onto different orbitals of different atoms
    • Projecting the density of states onto the split d-orbitals (t2g, eg) of different atoms
    • d-centered analysis
  • 8.6 bandDos: Displaying Band Structure and Density of States Together
    • Display band structure and density of states in a single figure.
    • Display band structure and projected density of states on a single plot.
  • 8.7 optical data processing
  • 8.8 neb data processing
    • Generating intermediate configurations for input files
    • Plotting the energy barrier diagram
      • neb.iniFin = true/false
      • neb.iniFin = true
    • Processing Data for Transition State Calculations
    • Observing the NEB Chain
    • Calculate the inter-configuration distance
    • Continued calculation with neb
    • Energy and maximum atomic force variation trend during NEB calculation
  • 8.9 Phonon Data Processing
    • Phonon band data processing
    • Phonon Density of States Data Processing
    • Phonon Thermodynamic Data Processing
  • 8.10 aimd molecular dynamics simulation data processing
    • Convert the trajectory file format to .xyz or .dump.
    • Changes in energy, temperature, etc. curves during the dynamics process.
    • Mean Squared Displacement (MSD) Analysis
    • Root Mean Square Deviation (RMSD) Analysis
    • Analysis of Atomic Pair Distribution Functions or Radial Distribution Functions (RDFs)
  • 8.11 Ferroelectric Polarization Data Processing
  • 8.12 Zero-Point Vibrational Energy Data Processing
  • 8.13 TS Hot Calibration Energy
    • Contribution of the entropy change of the adsorbate to the energy
    • Ideal gas entropy contribution to energy
  • 8.14 Appendix
• 9 Frequently Asked Questions (FAQ)
  • 9.1 Common License Error Messages
  • 9.2 Inputcheck: Common Error Messages for Input Files
  • 9.3 Common Error Messages During Calculation
  • 9.4 Version FAQs
  • 9.5 Manual Related Issues
• 10 Release Notes
  • 10.1 2025A
    • Pseudopotential Update
    • Functional Improvements
  • 10.2 Release Notes for Version 2023A
    • New Features
    • Pseudopotential Updates
    • IO Tuning
    • Feature Optimization
      • Feature optimization
    • Updated on 2024/03/15 (2023A)
      • Feature Optimization
    • 2023A Updated on 2024/01/12
      • IO adjustments
      • Feature optimization
    • 2023A Updated on 2023/10/07
      • IO adjustments
      • Feature optimization
    • 2023A Updated on 2023/6/21
      • IO Adjustment
      • Feature Optimization
    • 2023A Update: May 9, 2023
      • I/O Adjustments
      • Feature Enhancements
  • 10.3 Function Summary
  • 10.4 Release History
    • 2022A
      • New Features
      • Feature Optimization
    • 2021B
      • New Features
    • 2021beta
      • New Features