Releases: quantumVITAS/quantumVITAS
QuantumVITAS v0.3.0
QuantumVITAS v0.3.0
New features:
- Calculations:
- Projection to atomic orbitals (to each atom or to each element, also in the spin polarized case and SOC)
- Projected DOS calculation
- Projected band structure (fat bands)
- Projection to atomic orbitals (to each atom or to each element, also in the spin polarized case and SOC)
- Can choose and display atom position/information in 3D
- General user experience improvements:
- Detect CRASH from quantum ESPRESSO, stop following steps and notify user
- Prompt for save when closing project or application
- Can now change project or calculation name from inside the program by context menu (right click) on the left treeview
- Only check and save input files for the steps supposed to run
- Highlight the "add to end" button for less confusion in adding atoms or kpoints
- Use .7z format to largely decrease download package size for windows version
Bug fixes:
- Add no symmetry option for MD
Known bugs not fixed yet:
- For DOS or bands with too many points, the rendering is slow. This is well known for intrinsic javafx 2D plots, and needs manual optimization. There are two steps to solve this, but not yet done. In case this happens please just wait a few seconds until the program responds again.
- Deleting/duplicating calculations/projects within the program is not yet possible. For work-arounds please refer to the section "hints/hacks" below.
- Some limitations of quantumESPRESSO have not been indicated in QuantumVITAS yet, e.g., projected bands might only work with gaussian smearing and raman calculation only works with certain type of pseudopotential files.
- lwrite_overlaps in projected DOS might not work with parallel computing
- Maybe the 3D rendering does not work for certain Linux distribution, and it is good to add some simple 2D alternative.
QuantumVITAS v0.2.0
QuantumVITAS v0.2.0
New features:
- Calculations:
- Phonon (gamma point, DOS, dispersion, raman, dielectric constant)
- NEB (Nudged Elastic Band) for transition energy barrier calculation
- Spin polarized band structure
- Hybrid functionals
- Van der Waals corrections
- Parallel/multicore computing: both openmp and mpirun supported
- New functions in output visualization
- Change plot range
- Shift Fermi energy to zero for electronic DOS/Bands calculation
- Can duplicate, delete, and change the name of geometries now
- Backward compatibility of the files saved with the last version
Bug fixes:
- Some display issues (e.g. not correct display of text on buttons)
- Remove warnings of javafx version
- Surppress warning pop-ups that occur in a short time
- Improve efficiency greatly when
- Open project
- Plot figure (e.g. DOS, bands)
Quick start:
For the choice of download file, installation and program usage, please refer to the official website page as well as in YouTube channel. A tutorial can be found here. For first time user, please download the large compressed file according to your operating system. Later to update QuantumVITAS to newer version, please only download the core program (.exe for Windows or .jar for Linux) which is within a few megabytes and replace the old core program.
Require:
Java Runtime Environment (JRE) 1.8: https://java.com/en/download/
Supported operating systems:
Windows, Linux (Ubuntu 19 and 20 tested), Mac OS (In principle yes, but not yet tested)
QuantumVITAS v0.1.0
QuantumVITAS v0.1.0, an early access and open testing version
We are happy to announce this early access version for open testing. Please feel free to download, try and give comments or suggestions, and we appreciate any bug report or feature suggestion for the next step. At the same time, please also be so kind and keep in mind that bugs might exist and the program might not work as intended in certain circumstances, and therefore we would not recommend doing serious calculations until the next more stable version is out.
Quick start:
For the choice of download file, installation and program usage, please refer to the official website page as well as in YouTube channel. For first time user, please download the large compressed file according to your operating system. Later to update QuantumVITAS to newer version, please only download the core program (.exe for Windows or .jar for Linux) which is within a few megabytes and replace the old core program.
Require:
Java Runtime Environment (JRE) 1.8: https://java.com/en/download/
Supported operating systems:
Windows, Linux (Ubuntu 19 and 20 tested), Mac OS (In principle yes, but not yet tested)
Features:
- Calculations:
- Self-consistency (SCF)
- Magnetism and spin orbital coupling (SOC)
- DFT+U
- Structural optimization/relaxation (OPT)
- Density of states (DOS)
- Band structure
- Molecular dynamics (Born–Oppenheimer MD)
- Time-dependent density-functional theory (TDDFT)
- Self-consistency (SCF)
- Visualizations:
- 3D viewer
- Animation through OPT/MD steps
- Energy/force/pressure/magnetization convergence plot
- MD temperature/kinetic energy/total energy plot
- DOS, bands, TDDFT spectrum plot
- Additional features:
- Hierachical project management with calculations in different folders
- Checkboxes to set parameters to default
- Select pseudopotentials from central library rather than scattered files
- Paste geometry and k-point path from external QE input file
- Generate conventional cell from primitive cell in 3D viewer
- Highlight and visualize important output file automatically
- Stepwise control of calculation
- Open files/directories with system default program
- Job control: stop one step or stop all steps
Tools included:
- Pseudopotential
- SSSP library and pseudoDojo library included
- PSlibrary available to be added
- Quantum Espresso engine
- Windows version included (from AdvanceSoftware Corp.)
- Not yet included for Linux version. Please download Quantum Espresso independently. Nevertheless, Quantum ESPRESSO 6.1 and 6.5 have been tested and shown to work with quantumVITAS.
Links and tool sources: