asr
Full name: ase2sprkkr.asr
Description
This module just import ASR recipes. Thus, it allows to call them in the same way as the original ASR:
python3 -m ase2sprkkr.asr.relax --calculator "{'name':'sprkkr'}"
However, the SPRKKR calculator is available for them.
Modules
Main module. |
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Bader charges analysis. |
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Electronic band structures. |
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Topological analysis of electronic structure. |
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Effective Born charges. |
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Bethe Salpeter absorption spectrum. |
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Convex hull stability analysis. |
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ASR Core functionality. |
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Defect formation energies. |
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Deformation potentials. |
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Density of states. |
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Effective masses. |
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Fitted elemental reference energies. |
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Fermi surfaces. |
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Formal polarization phase. |
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Electronic ground state properties. |
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DFT GW. |
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HSE band structure. |
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Infrared polarizability. |
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Magnetic anisotropy. |
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Module for determining magnetic state. |
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Projected density of states. |
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Phonon band structure and dynamical stability. |
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Phonopy phonon band structure. |
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Piezoelectric tensor. |
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Plasma frequency. |
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Optical polarizability. |
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Orbital projected band structure. |
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Push along phonon modes. |
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Raman spectrum. |
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Relax atomic structures. |
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Manually set key-value-pairs for material. |
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Stiffness tensor. |
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Structural information. |
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ASR test sub-package. |
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Run workflow module.. |