diff --git a/assets/subworkflows/espresso/band_structure_magn.yml b/assets/subworkflows/espresso/band_structure_magn.yml new file mode 100644 index 0000000..e1d75e1 --- /dev/null +++ b/assets/subworkflows/espresso/band_structure_magn.yml @@ -0,0 +1,31 @@ +name: Spin magnetic bandstructure +application: + name: espresso + version: "7.3" +method: + name: PseudopotentialMethod +model: + name: DFTModel +units: + - config: + execName: pw.x + flavorName: pw_scf_magn + name: pw_scf_magn + functions: + head: true + type: executionBuilder + - config: + execName: pw.x + flavorName: pw_bands_magn + name: pw_bands_magn + type: executionBuilder + - config: + execName: bands.x + flavorName: bands_spin_up + name: bands_spin_up + type: executionBuilder + - config: + execName: bands.x + flavorName: bands_spin_dn + name: bands_spin_dn + type: executionBuilder diff --git a/assets/subworkflows/espresso/band_structure_soc.yml b/assets/subworkflows/espresso/band_structure_soc.yml new file mode 100644 index 0000000..717dcf8 --- /dev/null +++ b/assets/subworkflows/espresso/band_structure_soc.yml @@ -0,0 +1,26 @@ +name: Spin orbit coupling bandstructure +application: + name: espresso + version: "7.3" +method: + name: PseudopotentialMethod +model: + name: DFTModel +units: + - config: + execName: pw.x + flavorName: pw_scf_soc + name: pw_scf_soc + functions: + head: true + type: executionBuilder + - config: + execName: pw.x + flavorName: pw_bands_soc + name: pw_bands_soc + type: executionBuilder + - config: + execName: bands.x + flavorName: bands + name: bands + type: executionBuilder diff --git a/assets/workflows/espresso/band_structure_magn.yml b/assets/workflows/espresso/band_structure_magn.yml new file mode 100644 index 0000000..ffac804 --- /dev/null +++ b/assets/workflows/espresso/band_structure_magn.yml @@ -0,0 +1,7 @@ +name: Bandstructure with spin magnetism - QE +units: +- name: band_structure_magn + type: subworkflow + config: + attributes: + name: Bandstructure with spin magnetism diff --git a/assets/workflows/espresso/band_structure_soc.yml b/assets/workflows/espresso/band_structure_soc.yml new file mode 100644 index 0000000..5010b21 --- /dev/null +++ b/assets/workflows/espresso/band_structure_soc.yml @@ -0,0 +1,7 @@ +name: Bandstructure with SOC - QE +units: +- name: band_structure_soc + type: subworkflow + config: + attributes: + name: Bandstructure with SOC