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Update VASP part to comply with ACWF study (#303)
We add dedicated handler overrides and a dedicated protocol that was used for this study. Also, a dedicated potential mapping has been created as the VASP developers was in the process of updating a few potentials, in particular for the lanthanides. Furthermore, we disable the present default to hard stop on CNORMN warnings for this study. This goes in hand with the dedicated `v2.2.0` release of the AiiDA-VASP plugin, which is compatible with `aiida_core<2`. This commit pins the AiiDA-VASP plugin to the `v2.2.0` version.
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,28 @@ | ||
| # -*- coding: utf-8 -*- | ||
| """ | ||
| Collects some functions to postprocess a `VaspCommonRelaxWorkChain`. | ||
| """ | ||
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| def get_ts_energy(common_relax_workchain): | ||
| """ | ||
| Extract and return the energy contribution from the entropy term TS value. | ||
| The fictitious temperature is T due to the presence of a smearing and S is the entropy. | ||
| """ | ||
| from aiida.common import LinkType | ||
| from aiida.orm import WorkChainNode | ||
| from aiida.plugins import WorkflowFactory | ||
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| if not isinstance(common_relax_workchain, WorkChainNode): | ||
| return ValueError('The input is not a workchain (instance of `WorkChainNode`)') | ||
| if common_relax_workchain.process_class != WorkflowFactory('common_workflows.relax.vasp'): | ||
| return ValueError('The input workchain is not a `VaspCommonRelaxWorkChain`') | ||
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| vasp_wc = common_relax_workchain.get_outgoing(link_type=LinkType.CALL_WORK).one().node | ||
| energies = vasp_wc.outputs.energies | ||
| energy_free = energies.get_array('energy_free_electronic')[0] | ||
| energy_no_entropy = energies.get_array('energy_no_entropy')[0] | ||
| energy_entropy_contrib = energy_no_entropy - energy_free | ||
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||
| return energy_entropy_contrib |
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197 changes: 196 additions & 1 deletion
197
aiida_common_workflows/workflows/relax/vasp/potential_mapping.yml
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1 +1,196 @@ | ||
| DEFAULT_PBE: {'Si': 'Si', 'Te': 'Te', 'Ge': 'Ge', 'Fe': 'Fe', 'H': 'H', 'Al': 'Al', 'N': 'N'} | ||
| RECOMMENDED_ACWF_LANTH: { | ||
| 'H': 'H_GW', | ||
| 'He': 'He_GW', | ||
| 'Li': 'Li_sv_GW', | ||
| 'Be': 'Be_sv_GW', | ||
| 'B': 'B_GW', | ||
| 'C': 'C_GW', | ||
| 'N': 'N_GW', | ||
| 'O': 'O_h_GW', | ||
| 'F': 'F_GW', | ||
| 'Ne': 'Ne_GW', | ||
| 'Na': 'Na_sv_GW', | ||
| 'Mg': 'Mg_sv_GW', | ||
| 'Al': 'Al_GW', | ||
| 'Si': 'Si_GW', | ||
| 'P': 'P_GW', | ||
| 'S': 'S_GW', | ||
| 'Cl': 'Cl_GW', | ||
| 'Ar': 'Ar_GW', | ||
| 'K': 'K_sv_GW', | ||
| 'Ca': 'Ca_sv_GW', | ||
| 'Sc': 'Sc_sv_GW', | ||
| 'Ti': 'Ti_sv_GW', | ||
| 'V': 'V_sv_GW', | ||
| 'Cr': 'Cr_sv_GW', | ||
| 'Mn': 'Mn_sv_GW', | ||
| 'Fe': 'Fe_sv_GW', | ||
| 'Co': 'Co_sv_GW', | ||
| 'Ni': 'Ni_sv_GW', | ||
| 'Cu': 'Cu_sv_GW', | ||
| 'Zn': 'Zn_sv_GW', | ||
| 'Ga': 'Ga_d_GW', | ||
| 'Ge': 'Ge_d_GW', | ||
| 'As': 'As_GW', | ||
| 'Se': 'Se_GW', | ||
| 'Br': 'Br_GW', | ||
| 'Kr': 'Kr_GW', | ||
| 'Rb': 'Rb_sv_GW', | ||
| 'Sr': 'Sr_sv_GW', | ||
| 'Y': 'Y_sv_GW', | ||
| 'Zr': 'Zr_sv_GW', | ||
| 'Nb': 'Nb_sv_GW', | ||
| 'Mo': 'Mo_sv_GW', | ||
| 'Tc': 'Tc_sv_GW', | ||
| 'Ru': 'Ru_sv_GW', | ||
| 'Rh': 'Rh_sv_GW', | ||
| 'Pd': 'Pd_sv_GW', | ||
| 'Ag': 'Ag_sv_GW', | ||
| 'Cd': 'Cd_sv_GW', | ||
| 'In': 'In_d_GW', | ||
| 'Sn': 'Sn_d_GW', | ||
| 'Sb': 'Sb_d_GW', | ||
| 'Te': 'Te_GW', | ||
| 'I': 'I_GW', | ||
| 'Xe': 'Xe_GW', | ||
| 'Cs': 'Cs_sv_GW', | ||
| 'Ba': 'Ba_sv_GW', | ||
| 'La': 'La_GW', | ||
| 'Ce': 'Ce_GW', | ||
| 'Pr': 'Pr_h', | ||
| 'Nd': 'Nd_h', | ||
| 'Pm': 'Pm_h', | ||
| 'Sm': 'Sm_h', | ||
| 'Eu': 'Eu_h', | ||
| 'Gd': 'Gd_h', | ||
| 'Tb': 'Tb_h', | ||
| 'Dy': 'Dy_h', | ||
| 'Ho': 'Ho_h', | ||
| 'Er': 'Er_h', | ||
| 'Tm': 'Tm_h', | ||
| 'Yb': 'Yb_h', | ||
| 'Lu': 'Lu', | ||
| 'Hf': 'Hf_sv_GW', | ||
| 'Ta': 'Ta_sv_GW', | ||
| 'W': 'W_sv_GW', | ||
| 'Re': 'Re_sv_GW', | ||
| 'Os': 'Os_sv_GW', | ||
| 'Ir': 'Ir_sv_GW', | ||
| 'Pt': 'Pt_sv_GW', | ||
| 'Au': 'Au_sv_GW', | ||
| 'Hg': 'Hg_sv_GW', | ||
| 'Tl': 'Tl_d_GW', | ||
| 'Pb': 'Pb_d_GW', | ||
| 'Bi': 'Bi_d_GW', | ||
| 'Po': 'Po_d_GW', | ||
| 'At': 'At_d_GW', | ||
| 'Rn': 'Rn_d_GW', | ||
| 'Fr': 'Fr_sv', | ||
| 'Ra': 'Ra_sv', | ||
| 'Ac': 'Ac', | ||
| 'Th': 'Th', | ||
| 'Pa': 'Pa', | ||
| 'U': 'U', | ||
| 'Np': 'Np', | ||
| 'Pu': 'Pu', | ||
| 'Am': 'Am', | ||
| 'Cm': 'Cm' | ||
| } | ||
| RECOMMENDED_PBE: { | ||
| 'H': 'H', | ||
| 'He': 'He', | ||
| 'Li': 'Li_sv', | ||
| 'Be': 'Be', | ||
| 'B': 'B', | ||
| 'C': 'C', | ||
| 'N': 'N', | ||
| 'O': 'O', | ||
| 'F': 'F', | ||
| 'Ne': 'Ne', | ||
| 'Na': 'Na_pv', | ||
| 'Mg': 'Mg', | ||
| 'Al': 'Al', | ||
| 'Si': 'Si', | ||
| 'P': 'P', | ||
| 'S': 'S', | ||
| 'Cl': 'Cl', | ||
| 'Ar': 'Ar', | ||
| 'K': 'K_sv', | ||
| 'Ca': 'Ca_sv', | ||
| 'Sc': 'Sc_sv', | ||
| 'Ti': 'Ti_sv', | ||
| 'V': 'V_sv', | ||
| 'Cr': 'Cr_pv', | ||
| 'Mn': 'Mn_pv', | ||
| 'Fe': 'Fe', | ||
| 'Co': 'Co', | ||
| 'Ni': 'Ni', | ||
| 'Cu': 'Cu', | ||
| 'Zn': 'Zn', | ||
| 'Ga': 'Ga_d', | ||
| 'Ge': 'Ge_d', | ||
| 'As': 'As', | ||
| 'Se': 'Se', | ||
| 'Br': 'Br', | ||
| 'Kr': 'Kr', | ||
| 'Rb': 'Rb_sv', | ||
| 'Sr': 'Sr_sv', | ||
| 'Y': 'Y_sv', | ||
| 'Zr': 'Zr_sv', | ||
| 'Nb': 'Nb_sv', | ||
| 'Mo': 'Mo_sv', | ||
| 'Tc': 'Tc_pv', | ||
| 'Ru': 'Ru_pv', | ||
| 'Rh': 'Rh_pv', | ||
| 'Pd': 'Pd', | ||
| 'Ag': 'Ag', | ||
| 'Cd': 'Cd', | ||
| 'In': 'In_d', | ||
| 'Sn': 'Sn_d', | ||
| 'Sb': 'Sb', | ||
| 'Te': 'Te', | ||
| 'I': 'I', | ||
| 'Xe': 'Xe', | ||
| 'Cs': 'Cs_sv', | ||
| 'Ba': 'Ba_sv', | ||
| 'La': 'La', | ||
| 'Ce': 'Ce', | ||
| 'Pr': 'Pr_3', | ||
| 'Nd': 'Nd_3', | ||
| 'Pm': 'Pm_3', | ||
| 'Sm': 'Sm_3', | ||
| 'Eu': 'Eu_2', | ||
| 'Gd': 'Gd_3', | ||
| 'Tb': 'Tb_3', | ||
| 'Dy': 'Dy_3', | ||
| 'Ho': 'Ho_3', | ||
| 'Er': 'Er_3', | ||
| 'Tm': 'Tm_3', | ||
| 'Yb': 'Yb_2', | ||
| 'Lu': 'Lu_3', | ||
| 'Hf': 'Hf_pv', | ||
| 'Ta': 'Ta_pv', | ||
| 'W': 'W_sv', | ||
| 'Re': 'Re', | ||
| 'Os': 'Os', | ||
| 'Ir': 'Ir', | ||
| 'Pt': 'Pt', | ||
| 'Au': 'Au', | ||
| 'Hg': 'Hg', | ||
| 'Tl': 'Tl_d', | ||
| 'Pb': 'Pb_d', | ||
| 'Bi': 'Bi_d', | ||
| 'Po': 'Po_d', | ||
| 'At': 'At', | ||
| 'Rn': 'Rn', | ||
| 'Fr': 'Fr_sv', | ||
| 'Ra': 'Ra_sv', | ||
| 'Ac': 'Ac', | ||
| 'Th': 'Th', | ||
| 'Pa': 'Pa', | ||
| 'U': 'U', | ||
| 'Np': 'Np', | ||
| 'Pu': 'Pu', | ||
| 'Am': 'Am', | ||
| 'Cm': 'Cm' | ||
| } |
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