Inputs: ICSD collection code (for crystallographic parameters), QE psudopotentials.
Outputs: Determines if the material is predicted to be a metal, insulator, semiconductor, or something else. Could also make a band structure plot if desired.
Description: The provided ICSD collection code (ICC) would give the crystallographic parameters of the material of interest (a, b, c, alpha, beta, gamma, etc.). One should be able to substitute or remove elements so as to see predictions of parameters for similar materials that are not present in the ICSD. The ICC or a similar citation should be printed with the outputs.
The program would then grab the requested psudopotentials (either via a url submitted, or by matching desired psudopotential type, functional type, and full or scalar relativistic) and run a standardized calculation on MARCC using QE. Psudopotentials should be taken from the QE website for consistency, and proper citation should be printed with the outputs.
The Brillouin points looked at would vary for each structure type, but would be standardized to each Bravais lattice and should be able to be modified if desired. These should print on the optional band plot output with the appropriate labels.
Based on the output band structure, the program would then determine what kind of material was being looked at and could give band gap and other meaningful parameters. This would require defining the difference between an insulator and a semiconductor in a more concrete sense.
Impact: This would allow us to more quickly, reliably, and robustly survey candidate materials for interesting and unique properties. Automation would also reduce troubleshooting so even novices could use it without much experience and those who are trying to learn QE could use it to verify their calculations.
Inputs: ICSD collection code (for crystallographic parameters), QE psudopotentials.
Outputs: Determines if the material is predicted to be a metal, insulator, semiconductor, or something else. Could also make a band structure plot if desired.
Description: The provided ICSD collection code (ICC) would give the crystallographic parameters of the material of interest (a, b, c, alpha, beta, gamma, etc.). One should be able to substitute or remove elements so as to see predictions of parameters for similar materials that are not present in the ICSD. The ICC or a similar citation should be printed with the outputs.
The program would then grab the requested psudopotentials (either via a url submitted, or by matching desired psudopotential type, functional type, and full or scalar relativistic) and run a standardized calculation on MARCC using QE. Psudopotentials should be taken from the QE website for consistency, and proper citation should be printed with the outputs.
The Brillouin points looked at would vary for each structure type, but would be standardized to each Bravais lattice and should be able to be modified if desired. These should print on the optional band plot output with the appropriate labels.
Based on the output band structure, the program would then determine what kind of material was being looked at and could give band gap and other meaningful parameters. This would require defining the difference between an insulator and a semiconductor in a more concrete sense.
Impact: This would allow us to more quickly, reliably, and robustly survey candidate materials for interesting and unique properties. Automation would also reduce troubleshooting so even novices could use it without much experience and those who are trying to learn QE could use it to verify their calculations.