QuantumVITAS

As I understand, OP's requirements are

  1. Do basic calculations using DFT
  2. Prefer open source software which is easy to use
  3. Interested in DFT only as a tool to calculate properties of materials
  4. Not interested in learning details of DFT/software developing

Since the OP is already aware of Quantum ESPRESSO and is interested only in calculating basic properties of materials using an opensource easy to use software I will introduce a new GUI for Quantum ESPRESSO named QuantumVITAS (Quantum Visualization Interacting Toolkit for Ab-initio Simulations). It comes bundled with Quantum Espresso engine and pseudopotential libraries and works out of the box in Windows, Linux and Mac OS.

It is capable of doing

  • Magnetism and spin orbital coupling (SOC)

  • DFT+U

  • Hybrid functionals

  • Van der Waals corrections

  • Structural optimization/relaxation (OPT)

  • Density of states (DOS)

  • Band structure (including spin polarized and SOC)

  • Molecular dynamics (Born–Oppenheimer MD)

  • Time-dependent density-functional theory (TDDFT)

  • Phonon (gamma point, DOS, dispersion, raman, dielectric constant)

  • NEB (Nudged Elastic Band) for transition energy barrier calculation

  • Projection to atomic orbitals (to each atom or to each element, also in the spin polarized case and SOC)

WARNING : The tool should not be used as a black box and be aware about pitfalls awaiting you!.

Answer from Thomas on Stack Exchange
🌐
DFTPro
dftpro.com
DFTPro Tool | The Ultimate Mobile Solution
The most advanced solution for flashing, repairing, and unlocking smartphones. Download Now
🌐
Cp2k
cp2k.org
about [CP2K Open Source Molecular Dynamics ]
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian ...
Discussions

Can anyone suggest free download software for Density Functional Theory (DFT) calculation?
See an almost complete list of free/commercial codes here https://en.wikipedia.org/wiki/List_of_quantum_chemistry_and_solid-state_physics_software. ... GAMESS is a good choice. ... Try Orca and Gabedit. Gabedit , an interface for orca and other DFT calculating tools. More on researchgate.net
🌐 researchgate.net
29
11
April 5, 2019
Reliable free DFT packages?
aspiring cobweb knee shaggy unique recognise voracious sip command numerous This post was mass deleted and anonymized with Redact More on reddit.com
🌐 r/comp_chem
12
6
July 7, 2021
Which is best software for Density Functional theory calculation?
Free or low in price software with all possible module. ... I recently plan to learn Krystal software for DFT,can someone recommend or suggest me some courses or materials? More on researchgate.net
🌐 researchgate.net
75
22
January 22, 2019
Which free DFT analysis software is better?
Nowadays, DFT calculation is important part of chemistry, but many valuable softwares are required licences and very expensive. This phenomenon is biggest obstacle to research in poor Universities around world. Which free use DFT methods will you suggest for science in poor Universities around ... More on researchgate.net
🌐 researchgate.net
19
3
May 11, 2020
Top answer
1 of 5
12

QuantumVITAS

As I understand, OP's requirements are

  1. Do basic calculations using DFT
  2. Prefer open source software which is easy to use
  3. Interested in DFT only as a tool to calculate properties of materials
  4. Not interested in learning details of DFT/software developing

Since the OP is already aware of Quantum ESPRESSO and is interested only in calculating basic properties of materials using an opensource easy to use software I will introduce a new GUI for Quantum ESPRESSO named QuantumVITAS (Quantum Visualization Interacting Toolkit for Ab-initio Simulations). It comes bundled with Quantum Espresso engine and pseudopotential libraries and works out of the box in Windows, Linux and Mac OS.

It is capable of doing

  • Magnetism and spin orbital coupling (SOC)

  • DFT+U

  • Hybrid functionals

  • Van der Waals corrections

  • Structural optimization/relaxation (OPT)

  • Density of states (DOS)

  • Band structure (including spin polarized and SOC)

  • Molecular dynamics (Born–Oppenheimer MD)

  • Time-dependent density-functional theory (TDDFT)

  • Phonon (gamma point, DOS, dispersion, raman, dielectric constant)

  • NEB (Nudged Elastic Band) for transition energy barrier calculation

  • Projection to atomic orbitals (to each atom or to each element, also in the spin polarized case and SOC)

WARNING : The tool should not be used as a black box and be aware about pitfalls awaiting you!.

2 of 5
8

SIESTA

I strongly recommend SIESTA. From the site:

SIESTA is both a method and its computer program implementation, to perform efficient electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids. SIESTA's efficiency stems from the use of a basis set of strictly-localized atomic orbitals. A very important feature of the code is that its accuracy and cost can be tuned in a wide range, from quick exploratory calculations to highly accurate simulations matching the quality of other approaches, such as plane-wave methods.

As it uses numerical orbitals, the demand for memory is lower than the codes you mention. Some of the properties it can calculate:

  • Total and partial energies.
  • Atomic forces.
  • Stress tensor.
  • Electric dipole moment.
  • Atomic, orbital and bond populations (Mulliken).
  • Electron density.
  • Geometry relaxation, fixed or variable cell.
  • Constant-temperature molecular dynamics (Nose thermostat).
  • Variable cell dynamics (Parrinello-Rahman).
  • Spin polarized calculations (collinear or not).
  • k-sampling of the Brillouin zone.
  • Local and orbital-projected density of states.
  • COOP and COHP curves for chemical bonding analysis.
  • Dielectric polarization.
  • Vibrations (phonons).
  • Band structure.

The code can be downloaded from here. The page has links to the manual, tutorials and mailing list.

One big feature it has is the TranSIESTA module that permits doing transport calculation using several electrodes.

As an example, here is an input file. It is free format and designed to use keywords for the task you want to complete:

        # ---------------------------------------------------------------------------
        # Name and Label
        # ---------------------------------------------------------------------------
        
        SystemName          BN-Cd-p0
        SystemLabel         BN-Cd-p0
        
        # ---------------------------------------------------------------------------
        # Lattice
        # ---------------------------------------------------------------------------
        
        LatticeConstant             12.787740 Ang
        
        %block LatticeVectors
             1.394587      0.000000      0.000000
             0.000000      1.394587      0.000000
             0.000000      0.000000      1.000000
        %endblock LatticeVectors
        
        # ---------------------------------------------------------------------------
        # Species and Atoms
        # ---------------------------------------------------------------------------
        
        NumberOfSpecies        3
        NumberOfAtoms        121
        
        %block ChemicalSpeciesLabel
          1   5  B
          2   7  N
          3  48  Cd
        %endblock ChemicalSpeciesLabel
        
        # ---------------------------------------------------------------------------
        # Atomic Coordinates
        # ---------------------------------------------------------------------------
        AtomicCoordinatesFormat Ang
        
        %block AtomicCoordinatesAndAtomicSpecies
           12.92631935    8.92625145    2.84349444   1       1  B
           12.92618164    8.92582742    7.10464184   1       2  B
           12.93639581    8.92650310   11.36723889   1       3  B
        .
        .
        .
           12.20659949    6.53582303    9.93994222   2     117  N
           12.73788419    7.68704422    0.71272677   1     118  B
           12.72084758    7.68856837    4.97486209   1     119  B
           12.73073524    7.68655704    9.23576392   1     120  B
            8.91680374    2.17946810    5.76712116   3     121  Cd
        %endblock AtomicCoordinatesAndAtomicSpecies
        
        PAO.BasisSize     DZP
        MD.TypeOfRun      CG
        MD.NumCGsteps     0
        MinSCFIterations  3
        MaxSCFIterations  1000
        SpinPolarized     .true.
        MeshCutoff        500 Ry
        DM.MixingWeight   0.25
        DM.NumberPulay    1
        DM.Tolerance      0.001
        XC.functional     GGA
        XC.authors        PBE
        SolutionMethod diagon
        
        #############################
        XML.Write .true.
        
---------------------------------------------------------------------------
        # ---------------------------------------------------------------------------
        
        
        XML.Write .true.
        #############################
        WriteEigenvalues       .true.
        WriteKbands            .true.
        WriteBands             .true.
        WriteWaveFunctions     .true.
        SaveRho                       .true.
        SaveElectrostaticPotential    .true.
        UseSaveData            .true.                
        
        %block kgrid_Monkhorst_Pack
           1   0   0    0.0
           0   1   0    0.0
           0   0   20   0.0
         %endblock kgrid_Monkhorst_Pack
        
         %block BandLines
          1  0.00 0.00 0.00   \Gamma  #Starting from gamma point
          200  0.00 0.00 1.00  Z       #200 points from gamma to Z.
          %endblock BandLines
        
        %block LocalDensityOfStates
            -20.00 0.00 eV
        %endblock LocalDensityOfStates
        
        %block ProjectedDensityOfStates
            -7.0 1.0 0.05 1000 eV
        %endblock ProjectedDensityOfStates
        
        #################################
        # Charge calculation            #
        #################################
        WriteMullikenPop       1
        WriteDenchar           .true.
        WriteHirshfeldPop      .true.
        WriteVoronoiPop        .true.
        SaveTotalCharge        .true.
        SaveBaderCharge        .true.
        #################################
🌐
YouTube
youtube.com › watch
DFT PRO TOOL V4.2.1 FULL FREE OFFLINE 2026 🔥| Download Install |All Models Supported |NO USB DONGLE - YouTube
DFT PRO TOOL V4.2.1 FULL FREE OFFLINE 2026 🔥| Download Install |All Models Supported |NO USB DONGLEHow to install dft tool 2026https://youtu.be/pfLwg-QJxGI...
Published   December 8, 2025
🌐
Software Informer
dft1.software.informer.com › windows
DFT. Get the software safely and easily.
August 28, 2025 - The most popular versions of this product among our users are: 1.0 and 6.0. The names of program executable files are DFT.exe, Dft8.exe and Dft9.exe. You can check WinDFT, DocuFreezer, WinQuake and other related programs like SignalLab for Microsoft ...
Rating: 5 ​ - ​ 1 votes
🌐
Abhinuv Pitale
dft-tool.soft112.com
DFT Tool 1.1 Free Download
FREE Digital Signal Processing Calculations like DFT, IDFT, Linear Convolution, Circular Convolution, DCT and IDCT at your fingertips!Supports 480X800 screen resolutions for now!Will be made generic soon!Usage...
Find elsewhere
🌐
Reddit
reddit.com › r/comp_chem › reliable free dft packages?
Reliable free DFT packages? : r/comp_chem
July 7, 2021 - I mentioned quantum espresso because its the free software I've seen cited most (but admittedly I rarely read papers that are specifically about DFT work). Is quantum espresso good or not worth it? ... QuantumEspresso is awesome ( I use it instead of vasp because we dont have a license) but ...
🌐
Softpedia
softpedia.com › windows › science / cad › dft
DFT Download Free (Windows) - 1.0 | Softpedia
July 31, 2007 - DOWNLOAD DFT 1.0 for Windows · Discrete Fourier Transform Graphic simulator Frequency analyzer Simulator Simulate Graphic Frequency · Rate it: 3.0/5 (1 Vote) Add to watchlist Add to download basket Send us an update Report · runs on: Windows ...
🌐
Abinit
abinit.org
ABINIT
ABINIT is a software suite to calculate the optical, mechanical, vibrational, and other observable properties of materials. Starting from the quantum equations of density functional theory, you can build up to advanced applications with perturbation theories based on DFT, and many-body Green's ...
🌐
Psi-k
psi-k.net › software
Software codes | Psi-k
February 14, 2022 - You can use DFTB+ either as a standalone application or embed it into your own academic or commercial simulation package as a library. DFTB+ is free software licensed under the GNU Lesser General Public License.
🌐
Software Crack Guru
softwarecrackguru.com › home › qualcomm tool › dft pro tool v3.7.0 free download (working 100%)
SoftwareCrackGuru: DFT Pro Tool V3.7.0 Free Download (Working 100%)
April 11, 2025 - I have released a free version of the DFT Tool Pro that offers all the features without any additional requirements or licenses. DFT Pro Tool is a software developed for the repair and service of many Android phones, supported by Xiaomi, Samsung, ...
🌐
ScienceDirect
sciencedirect.com › science › article › pii › S2352711017300559
JDFTx: Software for joint density-functional theory - ScienceDirect
November 14, 2017 - Continuing development of new methods is necessary for accurate predictions of new classes of materials and properties, and for connecting to nano- and mesoscale properties using coarse-grained theories. JDFTx is a fully-featured open-source electronic DFT software designed specifically to facilitate rapid development of new theories, models and algorithms.
🌐
Updatestar
dftpro.updatestar.com › home › business
DFTPRO - Download
DFTPRO 7.0.6
All free downloads. Original files only. Virus checked and safe. ... DFTPRO is a cutting-edge software application that simplifies and enhances data analysis processes for professionals.
Rating: 4 ​
🌐
Ameslab
ameslab.gov › gamess-open-source-quantum-chemistry-software
GAMESS: Open Source Quantum Chemistry Software | Ames Laboratory
GAMESS, or General Atomic and Molecular Electronic Structure System, is a general purpose electronic structure code for computational chemistry. Its primary focus is on ab initio quantum chemistry calculations.
🌐
iMobie
imobie.com › home › android unlock › dft pro tool review 2026: download, price, crack risks & alternative
DFT Pro Tool Review 2026: Free Download, Crack Risks & Alternative
May 14, 2026 - However, DFT Pro Tool is not fully free. The official version usually requires paid activation, and cracked DFT Pro downloads can bring malware, data loss, activation failure, and no support.