Correcting R2SCAN data to find Ehull with respect to GGA_GGA_U_R2SCAN phase diagram

Materials Project Materials Project Data/API
,
1

If I have R2SCAN total energy on a material, how do I apply corrections/adjustments so that I can get the Ehull for this material with respect to a combined GGA/GGA+U/R2SCAN phase diagram? I obtain the phase diagram with the following code:

from mp_api.client import MPRester as mp_MPRester
from emmet.core.thermo import ThermoType

with mp_MPRester(API_KEY) as mp_mpr:
pd_mixed = mp_mpr.materials.thermo.get_phase_diagram_from_chemsys(
chemsys=“F-Fe”, thermo_type=ThermoType.GGA_GGA_U_R2SCAN # mixed (site default)
)

Is there example code for correcting R2SCAN formation energy so it aligns woth GGA/GGA+U?

This discussion was the closest to my question, but it doesn’t address the question of how to corect a fresh DFT R2SCAN data point to check for stability.

Thanks.

2

Hi @Suresh, just to clarify, we don’t apply corrections to r2SCAN calculations, but we do shift its energies to align with the GGA / GGA+U mixed/corrected hull

There are some caveats while using the full correction scheme:

  • You’ll need to provide a pymatgen ComputedStructureEntry representing your calculation. To ensure it’s seen as r2SCAN, the parameters['run_type'] field should be set to r2SCAN
  • If there’s no GGA/GGA+U structure at this composition in our databse, or in your calculations the fully mixed hull will exclude your r2SCAN calc

mp_api has a get_stability function to get the energies above hull for user submitted ComputedStructureEntry and handles the corrections

3

Thank you Aaron. Let me try this and get back to you with the results.

4

@Aaron_Kaplan, I am trying to understand the process step by step. So I thought I would create a fake R2SCAN entry using data from a real R2SCAN entry from MP and try to shift its energy using MaterialsProjectDFTMixingScheme and confirm everything was working correctly. While trying this, the first question I have is:

from mp_api.client import MPRester as mp_MPRester
mp_mpr = mp_MPRester(API_KEY)
mp_mpr.get_entry_by_material_id(material_id=‘mp-1030309’) returns

[mp-1030309-GGA ComputedStructureEntry - Te4 Mo2 W2 S4 (Te2MoWS2)
Energy (Uncorrected) = -81.8747 eV (-6.8229 eV/atom)
Correction = -3.7000 eV (-0.3083 eV/atom)
Energy (Final) = -85.5747 eV (-7.1312 eV/atom)
Energy Adjustments:
MP2020 anion correction (S): -2.0120 eV (-0.1677 eV/atom)
MP2020 anion correction (Te): -1.6880 eV (-0.1407 eV/atom)
Parameters:
potcar_spec = [{‘titel’: ‘PAW_PBE Te 08Apr2002’, ‘hash’: ‘72719856e22fb1d3032df6f96d98a0f2’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE Mo_pv 08Apr2002’, ‘hash’: ‘84e18fd84a98e3d7fa8f055952410df0’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE W_pv 06Sep2000’, ‘hash’: ‘2a33e0d5c700640535f60ac0a12177ab’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE S 17Jan2003’, ‘hash’: ‘d368db6899d8839859bbee4811a42a88’, ‘summary_stats’: None}]
run_type = GGA
is_hubbard = False
hubbards = None
Data:
oxide_type = None
aspherical = True
last_updated = 2024-11-21 22:53:38.549166+00:00
task_id = mp-1333121
material_id = mp-1030309
oxidation_states = {‘Te’: -2.0, ‘Mo’: 6.0, ‘W’: 2.0, ‘S’: -2.0}
license = BY-C
run_type = GGA,
mp-1030309-r2SCAN ComputedStructureEntry - Te4 Mo2 W2 S4 (Te2MoWS2)
Energy (Uncorrected) = -294.2673 eV (-24.5223 eV/atom)
Correction = 0.0000 eV (0.0000 eV/atom)
Energy (Final) = -294.2673 eV (-24.5223 eV/atom)
Energy Adjustments:
None
Parameters:
potcar_spec = [{‘titel’: ‘PAW_PBE Te 08Apr2002’, ‘hash’: ‘11ac22d05d08fb6be6beb8cf78b0127c’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE Mo_pv 04Feb2005’, ‘hash’: ‘7e3938837b3a62c07c50f33dda12a02c’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE W_sv 04Sep2015’, ‘hash’: ‘50a52a9b0eb3b676ba9e5e5568c8fcb2’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE S 06Sep2000’, ‘hash’: ‘a627a17058051408d471730e77821d4e’, ‘summary_stats’: None}]
run_type = r2SCAN
is_hubbard = False
hubbards = None
Data:
oxide_type = None
aspherical = True
last_updated = 2024-11-21 22:53:38.560046+00:00
task_id = mp-2899017
material_id = mp-1030309
oxidation_states = {‘Te’: -2.0, ‘Mo’: 6.0, ‘W’: 2.0, ‘S’: -2.0}
license = BY-C
run_type = R2SCAN,
mp-1030309-r2SCAN ComputedStructureEntry - Te4 Mo2 W2 S4 (Te2MoWS2)
Energy (Uncorrected) = -294.2673 eV (-24.5223 eV/atom)
Correction = 0.0000 eV (0.0000 eV/atom)
Energy (Final) = -294.2673 eV (-24.5223 eV/atom)
Energy Adjustments:
None
Parameters:
potcar_spec = [{‘titel’: ‘PAW_PBE Te 08Apr2002’, ‘hash’: ‘11ac22d05d08fb6be6beb8cf78b0127c’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE Mo_pv 04Feb2005’, ‘hash’: ‘7e3938837b3a62c07c50f33dda12a02c’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE W_sv 04Sep2015’, ‘hash’: ‘50a52a9b0eb3b676ba9e5e5568c8fcb2’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE S 06Sep2000’, ‘hash’: ‘a627a17058051408d471730e77821d4e’, ‘summary_stats’: None}]
run_type = r2SCAN
is_hubbard = False
hubbards = None
Data:
oxide_type = None
aspherical = True
last_updated = 2024-11-21 22:53:38.560046+00:00
task_id = mp-2899017
material_id = mp-1030309
oxidation_states = {‘Te’: -2.0, ‘Mo’: 6.0, ‘W’: 2.0, ‘S’: -2.0}
license = BY-C
run_type = R2SCAN]

This is a list with 3 items, items 2 and 3 are identical.
The uncorrected energies for items 1 and 2 are very different. The run_types are also different.

If I do:

pd_mixed = mp_mpr.materials.thermo.get_phase_diagram_from_chemsys(
chemsys=chemsys, thermo_type=ThermoType.GGA_GGA_U_R2SCAN)
entries_1030309 = [e for e in entries if ‘1030309’ in e.entry_id]

I get a single entry:
[mp-1030309-r2SCAN ComputedStructureEntry - Te4 Mo2 W2 S4 (Te2MoWS2)
Energy (Uncorrected) = -294.2673 eV (-24.5223 eV/atom)
Correction = 0.0000 eV (0.0000 eV/atom)
Energy (Final) = -294.2673 eV (-24.5223 eV/atom)
Energy Adjustments:
None
Parameters:
potcar_spec = [{‘titel’: ‘PAW_PBE Te 08Apr2002’, ‘hash’: ‘11ac22d05d08fb6be6beb8cf78b0127c’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE Mo_pv 04Feb2005’, ‘hash’: ‘7e3938837b3a62c07c50f33dda12a02c’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE W_sv 04Sep2015’, ‘hash’: ‘50a52a9b0eb3b676ba9e5e5568c8fcb2’, ‘summary_stats’: None}, {‘titel’: ‘PAW_PBE S 06Sep2000’, ‘hash’: ‘a627a17058051408d471730e77821d4e’, ‘summary_stats’: None}]
run_type = r2SCAN
is_hubbard = False
hubbards = None
Data:
oxide_type = None
aspherical = True
last_updated = 2024-11-21 22:53:38.560046+00:00
task_id = mp-2899017
material_id = mp-1030309
oxidation_states = {‘Te’: -2.0, ‘Mo’: 6.0, ‘W’: 2.0, ‘S’: -2.0}
license = BY-C
run_type = R2SCAN]

You can see from the potcar_spec list that the first item is also present in the 3 item list from before. The other items are different.

I am quite confused as to what is going on. Perhaps you could explain or point to an explanation on the web. Thank you.