QuantumVITAS (Quantum Visualization Interacting Toolkit for Ab-initio Simulations) is a graphical user interface designed for ab-initio simulation software Quantum ESPRESSO, aiming at making ab-initio simulations easily accessible and intuitively controllable in various operating systems. It integrates input ...
Details of DFT calculations We determined the electronic structure of donor acceptor pairs in diamond and 3C-SiC using spin-polarized density functional theory (DFT), and the planewave pseudopotential method as implemented in the Quantum Espresso package61,62,63. The calculations of optical transition ...
Quantum–continuum calculations are carried out using the pwscf code of the open-source quantum-espresso software with the newly released environ module.31,38 We adopt a slab model to represent the electrode surfaces, whereby the adlayer is included symmetrically at the top and bottom layers to mi...
Quantum espresso sudo apt-get install quantum-espresso Exciting Download the latest release here and follow the instructions here and here. Updating To update cd into the OpenDFT folder and then perform git pull Windows It is pretty difficult to install the solid state software packages on windows...
Trickey, Finite-temperature orbital-free DFT molecular dynamics: coupling Profess and Quantum Espresso, Comput. Phys. Commun. 185 (2014) 3240e3249.Karasiev, V. V.; Sjostrom, T.; Trickey, S. Finite-Temperature Orbital-Free DFT Molecular Dynamics: Coupling PROFESS and Quantum Espresso. Comput....
Herein, we will introduce four programs often used by researchers: Quantum Espresso, VASP, Materials Studio and Gaussian. Quantum Espresso [71,72]is an open-source and free software for electronic-structure calculations and materials modeling, based on Kohn-Sham DFT, plane waves, and ...
We used the Quantum ESPRESSO package76 to run the LDA+U calculations. We used the norm conserving pseudopotentials54,75,77, whose accuracy has been verified in our previous works54,75,77. The cutoff energy was 350 Ry, which converged the total energy of LaCoO3 within 1 meV/atom. The k...
Schematic provenance graphs for a relaxation workflow powered by two different quantum engines (top: SIESTA; bottom: Quantum ESPRESSO). The node of the<Code>CommonRelaxWorkChainis highlighted with the label “RelaxWorkChain” and with a red edge. All the AiiDA work chains called during the relax...
把wsweight.f90第55行的eps改成1.0d-5,然后重新编译phmake ph解决,参考https://lists.quantum-espresso.org/pipermail/users/2017-November/039776.html 大概是q点权重加和的问题,代码里是这么注释的,但是看不懂。 ! - if a point is inside the Wigner-Seitz cell: weight=1 ! - if a point is outside...
Bulk metals. In this case, we were interested in a variety of materials and their different interactions. Then, we have considered Pd[FCC] and Na[BCC] described at the DFT/PBE level of theory using the Quantum Espresso software. The databases were created by running AIMD simulations at 500...