Dell AMD EPYC 7662 / NVIDIA Tesla A100
Softwares Instalados
| TRIQS DFTTools |
| Versão |
3.3.1 |
| Descrição |
This TRIQS-based-based application is aimed at ab-initio calculations for correlated materials, combining realistic DFT band-structure calculations with the dynamical mean-field theory. Together with the necessary tools to perform the DMFT self-consistency loop for realistic multi-band problems. The package provides a full-fledged charge self-consistent interface to the Wien2K all electron DFT code, Elk all electron code and VASP PAW DFT code. In addition, it provides a generic interface for one-shot DFT+DMFT calculations, where only the single-particle Hamiltonian in orbital space has to be provided. The Hamiltonian can be generated from the above mentioned DFT codes, wannier90 output files, or with the built-in generic H(k) converter.
|
| Documentação |
Documentação
|
| Licença |
GNU General Public License |
| Localização |
https://triqs.github.io/dft_tools/latest/ |
Como usar
- Opção de módulo de ativação para uso:
module load dfttools/3.3.1-anaconda Instalação feita através do gerenciador Conda
Verifique todas as possíveis formas de utilização na Documentação do software.
Permite suporte:
Interface com Wien2k
Interface com VASP
Interface com ELK
Interface com Wannier90.