WIP: measure precision workflow accept ecutwfc/ecutrho as inputs

README.md

@@ -38,7 +38,12 @@ This what we call it residual volume is therefore a stiffness-agnostic value tha
 In convergence delta factor calculation, the GS configurations from Cottiner's paper are used.
 To have a uniform sence of precision through looking at delta factor, the value is defined as delta factor per atom.
 However, since it is hard to define delta per/atom for oxides, ACWF does not use per/atom value to represent results.
-To compatible with it, the precision verification also use the structure delta.
+It uses the nu factor which was defined in the ACWF paper.
+
+For the oxides, it needs oxygen pseudopotential first, same as nitrides.
+The verification needs to run for all know oxygen/nitrigen pseudopotentials filst. However, the cutoffs of them are not known and the cutoffs are input for the precision measure.
+So the very first run is the convergence test on all oxygen/nitrigen pseudopotentials.
+Once the recommended cutoffs are known, the precision measure can be run for all oxygen/nitrigen elements.
 
 ## Phonon frequencies specification
 
@@ -187,4 +192,4 @@ MIT
 
 ## Contact
 
-📧 email: jusong.yu@epfl.ch
+📧 email: jusong.yu@psi.ch

aiida_sssp_workflow/protocol/control.yml

@@ -2,7 +2,6 @@
 precheck:
     description: run on 150 v.s 200 v.s 300 Ry wavefunction cutoff with fix dual to give sense whether 200 Ry enough
 
-    # max_wfc: 0 # Not used if run precision measurement veri with this protocol, just raise exception.
     wfc_scan: [150, 200, 300] # at fix rho
     nc_dual_scan: [] # set empty so rho test not run
     nonnc_dual_scan: []
@@ -11,7 +10,6 @@ precheck:
 standard:
     description: high wavefunction cutoff set and cutoffs dense interval therefore time consuming
 
-    max_wfc: 200 # The max wfc cut for precision measurement
     wfc_scan: [30, 35, 40, 45, 50, 55, 60, 65, 70, 75, 80, 90, 100, 120, 150, 200] # at fix rho
     nc_dual_scan: [2.0, 2.5, 3.0, 3.5, 4.0] # at fix wfc
     nonnc_dual_scan: [6.0, 6.5, 7.0, 7.5, 8.0]
@@ -20,7 +18,6 @@ standard:
 quick:
     description: low wavefunction cutoff set and cutoffs sparse interval therefore can run on local
 
-    max_wfc: 200 # The max wfc cut for precision measurement
     wfc_scan: [30, 40, 50, 60, 75, 100, 150, 200] # at fix rho
     nc_dual_scan: [3.0, 3.5, 4.0] # at fix wfc
     nonnc_dual_scan: [6.0, 7.0, 8.0]
@@ -29,7 +26,6 @@ quick:
 test:
     description: test only
 
-    max_wfc: 35 # The max wfc cut for precision measurement
     wfc_scan: [30, 35] # at fix rho
     nc_dual_scan: [] # at fix wfc
     nonnc_dual_scan: [6.0, 8.0]
@@ -38,7 +34,6 @@ test:
 opsp:
     description: To running opsp verification, make the calculations finished fast.
 
-    max_wfc: 40 # The max wfc cut for precision measurement
     wfc_scan: [30, 35] # at fix rho
     nc_dual_scan: [2.0, 4.0] # at fix wfc
     nonnc_dual_scan: [6.0, 8.0]

aiida_sssp_workflow/workflows/measure/__init__.py

@@ -22,8 +22,8 @@ def define(cls, spec):
                     help='Pseudopotential to be verified')
         spec.input('protocol', valid_type=orm.Str, required=True,
                     help='The protocol which define input calculation parameters.')
-        spec.input('cutoff_control', valid_type=orm.Str, default=lambda: orm.Str('standard'),
-                    help='The control protocol where define max_wfc.')
+        spec.input('wavefunction_cutoff', valid_type=orm.Float, required=True, help='The wavefunction cutoff.')
+        spec.input('charge_density_cutoff', valid_type=orm.Float, required=True, help='The charge density cutoff.')
         spec.input('options', valid_type=orm.Dict, required=True,
                     help='Optional `options` to use for the `PwCalculations`.')
         spec.input('parallelization', valid_type=orm.Dict, required=True,

aiida_sssp_workflow/workflows/measure/precision.py

@@ -42,6 +42,14 @@ class PrecisionMeasureWorkChain(_BaseMeasureWorkChain):
 
     _NBANDS_FACTOR_FOR_LAN = 1.5
 
+    # ECUT for oxygen, remember to update this if the oxygen pseudo is changed
+    _O_ECUTWFC = 75.0
+    _O_ECUTRHO = 600.0
+
+    # ECUT for nitrogen, remember to update this if the nitrogen pseudo is changed
+    _N_ECUTWFC = 80.0
+    _N_ECUTRHO = 320.0
+
     @classmethod
     def define(cls, spec):
         """Define the process specification."""
@@ -135,6 +143,10 @@ def setup(self):
 
         self._setup_pseudo_and_configuration()
 
+        # set up the ecutwfc and ecutrho
+        self.ctx.ecutwfc = self.inputs.wavefunction_cutoff.value
+        self.ctx.ecutrho = self.inputs.charge_density_cutoff.value
+
     def setup_pw_parameters_from_protocol(self):
         """Input validation"""
         # pylint: disable=invalid-name, attribute-defined-outside-init
@@ -157,11 +169,6 @@ def setup_pw_parameters_from_protocol(self):
             if key not in clist:
                 self.ctx.structures.pop(key)
 
-        cutoff_control = get_protocol(
-            category="control", name=self.inputs.cutoff_control.value
-        )
-        self._ECUTWFC = cutoff_control["max_wfc"]
-
         parameters = {
             "CONTROL": {
                 "calculation": "scf",
@@ -178,8 +185,6 @@ def setup_pw_parameters_from_protocol(self):
             },
         }
 
-        self.ctx.ecutwfc = self._ECUTWFC
-
         self.ctx.pw_parameters = update_dict(self.ctx.pw_parameters, parameters)
 
         self.logger.info(f"The pw parameters for EOS step is: {self.ctx.pw_parameters}")
@@ -223,7 +228,8 @@ def _get_inputs(self, structure, configuration):
             kpoints_distance = self.ctx.kpoints_distance
 
             # Since non-NC oxygen pseudo is used
-            ecutrho = self.ctx.ecutwfc * 8
+            ecutwfc = max(self.ctx.ecutwfc, self._O_ECUTWFC)
+            ecutrho = max(self.ctx.ecutrho, self._O_ECUTRHO)
 
             # need also increase nbands for Rare-earth oxides.
             # See https://github.com/aiidateam/aiida-sssp-workflow/issues/161
@@ -249,10 +255,9 @@ def _get_inputs(self, structure, configuration):
             pseudos = self.ctx.pseudos_unary
             pw_parameters = self.ctx.pw_parameters
             kpoints_distance = self.ctx.kpoints_distance
-            if pseudo_type in ["nc", "sl"]:
-                ecutrho = self.ctx.ecutwfc * 4
-            else:
-                ecutrho = self.ctx.ecutwfc * 8
+
+            ecutwfc = self.ctx.ecutwfc
+            ecutrho = self.ctx.ecutrho
 
         if configuration == "GS" and self.ctx.element in MAGNETIC_ELEMENTS:
             # specific setting for magnetic elements gs since mag on
@@ -272,10 +277,8 @@ def _get_inputs(self, structure, configuration):
             pseudos = self.ctx.pseudos_magnetic
             pw_parameters = update_dict(self.ctx.pw_parameters, pw_magnetic_parameters)
 
-            if pseudo_type in ["nc", "sl"]:
-                ecutrho = self.ctx.ecutwfc * 4
-            else:
-                ecutrho = self.ctx.ecutwfc * 8
+            ecutwfc = self.ctx.ecutwfc
+            ecutrho = self.ctx.ecutrho
 
         if configuration == "RE":
             # pseudos for nitrides