Skip to content

Fixed bug in ScanOptimizeFW PBEsol step #766

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
Zhuoying merged 5 commits into from
May 19, 2023
Merged

Fixed bug in ScanOptimizeFW PBEsol step #766

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
5 commits
Select commit Hold shift + click to select a range
23485b0
Fixed bug in ScanOptimizeFW PBEsol step
MichaelWolloch Dec 21, 2022
cbb4880
adapted tests to fit new behaviour
MichaelWolloch Dec 21, 2022
14038ec
Slight adjustment in ultimate metagga_type selection
MichaelWolloch Dec 21, 2022
db89b73
Merge branch 'hackingmaterials:main' into bugfix_ScanOptimizeFW
MichaelWolloch Mar 14, 2023
88cd45c
fixed the updating of pre_opt_settings for vdw calculation. That was …
MichaelWolloch Mar 30, 2023
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
9 changes: 7 additions & 2 deletions atomate/vasp/fireworks/core.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -258,11 +258,16 @@ def __init__(
WriteVaspFromIOSet(structure=structure, vasp_input_set=vasp_input_set)
)
# Update the INCAR for the PBESol GGA preconditioning step
pre_opt_settings = {"_set": {"GGA": "Ps", "METAGGA": None, "EDIFFG": -0.05}}
metagga_type = vasp_input_set.incar.get("METAGGA",
vasp_input_set_params.get("METAGGA", "R2scan"))
pre_opt_settings = {"_set": {"GGA": "Ps", "EDIFFG": -0.05},
"_unset": {"METAGGA": metagga_type}}

# Disable vdW for the precondition step
if vasp_input_set_params.get("vdw"):
pre_opt_settings.update({"_unset": {"LUSE_VDW": True, "BPARAM": 15.7}})
pre_opt_settings.update({"_unset": {"LUSE_VDW": True,
"BPARAM": 15.7,
"METAGGA": metagga_type}})

t.append(ModifyIncar(incar_dictmod=pre_opt_settings))

Expand Down
1 change: 0 additions & 1 deletion atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_Al/inputs/INCAR
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,6 @@ LREAL = Auto
LVTOT = True
LWAVE = False
MAGMOM = 1*0.0
METAGGA = None
NELM = 200
NSW = 99
PREC = Accurate
Expand Down
1 change: 0 additions & 1 deletion atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF/inputs/INCAR
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,6 @@ LREAL = Auto
LVTOT = True
LWAVE = False
MAGMOM = 2*0.0
METAGGA = None
NELM = 200
NSW = 99
PREC = Accurate
Expand Down
1 change: 0 additions & 1 deletion atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiF_vdw/inputs/INCAR
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,6 @@ LREAL = Auto
LVTOT = True
LWAVE = False
MAGMOM = 2*0.0
METAGGA = None
NELM = 200
NSW = 99
PREC = Accurate
Expand Down
1 change: 0 additions & 1 deletion atomate/vasp/test_files/PBESol_pre_opt_for_SCAN_LiH/inputs/INCAR
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -19,7 +19,6 @@ LREAL = Auto
LVTOT = True
LWAVE = False
MAGMOM = 2*-0.0
METAGGA = None
NELM = 200
NSW = 99
PREC = Accurate
Expand Down
8 changes: 0 additions & 8 deletions atomate/vasp/workflows/tests/test_vasp_workflows.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -587,8 +587,6 @@ def test_SCAN_no_bandgap(self):
self.assertEqual(incar[p], 0.22)
elif p == "ICHARG" or p == "ISTART":
self.assertEqual(incar[p], 1)
elif p == "METAGGA":
self.assertEqual(incar[p], "None")
elif p == "GGA":
self.assertEqual(incar[p], "Ps")
elif p == "EDIFFG":
Expand Down Expand Up @@ -644,8 +642,6 @@ def test_SCAN_small_bandgap(self):
self.assertEqual(incar[p], 0.22)
elif p == "ICHARG" or p == "ISTART":
self.assertEqual(incar[p], 1)
elif p == "METAGGA":
self.assertEqual(incar[p], "None")
elif p == "GGA":
self.assertEqual(incar[p], "Ps")
elif p == "EDIFFG":
Expand Down Expand Up @@ -703,8 +699,6 @@ def test_SCAN_large_bandgap(self):
self.assertEqual(incar[p], 0.22)
elif p == "ICHARG" or p == "ISTART":
self.assertEqual(incar[p], 1)
elif p == "METAGGA":
self.assertEqual(incar[p], "None")
elif p == "GGA":
self.assertEqual(incar[p], "Ps")
elif p == "EDIFFG":
Expand Down Expand Up @@ -780,8 +774,6 @@ def test_SCAN_with_vdw(self):
self.assertEqual(incar[p], 0.22)
elif p == "ICHARG":
self.assertEqual(incar[p], 1)
elif p == "METAGGA":
self.assertEqual(incar[p], "None")
elif p == "GGA":
self.assertEqual(incar[p], "Ps")
elif p == "EDIFFG":
Expand Down