PwBaseWorkChain: add handler for intentional non-convergence (#695)

In certain cases, a user will set inputs such that the SCF will not
converge, for example, by setting `scf_must_converge` to false, or by
setting `electron_maxstep` to zero. This can be useful to initialize a
charge density of a system and the workchain should not restart or fail
in this case.

The `PwParser` now returns `WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED`
instead of `ERROR_ELECTRONIC_CONVERGENCE_NOT_REACHED` if any of these
parameters are set as described. The `PwBaseWorkChain` has a new handler
for this new exit code to consider the calculation as successful and
finish the workchain.

Co-authored-by: Sebastiaan Huber <mail@sphuber.net>

aiida_quantumespresso/calculations/pw.py

@@ -145,6 +145,11 @@ def define(cls, spec):
             message='The electronic minimization cycle did not reach self-consistency.')
         spec.exit_code(541, 'ERROR_SYMMETRY_NON_ORTHOGONAL_OPERATION',
             message='The variable cell optimization broke the symmetry of the k-points.')
+
+        # Strong warnings about calculation results, but something tells us that you're ok with that
+        spec.exit_code(710, 'WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED',
+            message='The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` '
+                    'is `False` and/or `electron_maxstep` is 0.')
         # yapf: enable
 
     @classproperty

aiida_quantumespresso/parsers/pw.py

@@ -150,7 +150,14 @@ def validate_electronic(self, trajectory, parameters, logs):
             return
 
         if 'ERROR_ELECTRONIC_CONVERGENCE_NOT_REACHED' in logs['error']:
-            return self.exit_codes.ERROR_ELECTRONIC_CONVERGENCE_NOT_REACHED
+            scf_must_converge = self.node.inputs.parameters.get_attribute('ELECTRONS',
+                                                                          {}).get('scf_must_converge', True)
+            electron_maxstep = self.node.inputs.parameters.get_attribute('ELECTRONS', {}).get('electron_maxstep', 1)
+
+            if electron_maxstep == 0 or not scf_must_converge:
+                return self.exit_codes.WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED
+            else:
+                return self.exit_codes.ERROR_ELECTRONIC_CONVERGENCE_NOT_REACHED
 
     def validate_dynamics(self, trajectory, parameters, logs):
         """Analyze problems that are specific to `dynamics` type calculations: i.e. `md` and `vc-md`."""

aiida_quantumespresso/workflows/pw/base.py

@@ -115,6 +115,9 @@ def define(cls, spec):
             message='The initialization calculation failed.')
         spec.exit_code(501, 'ERROR_IONIC_CONVERGENCE_REACHED_EXCEPT_IN_FINAL_SCF',
             message='Then ionic minimization cycle converged but the thresholds are exceeded in the final SCF.')
+        spec.exit_code(710, 'WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED',
+            message='The electronic minimization cycle did not reach self-consistency, but `scf_must_converge` '
+                    'is `False` and/or `electron_maxstep` is 0.')
         # yapf: enable
 
     @classmethod
@@ -588,3 +591,15 @@ def handle_electronic_convergence_not_achieved(self, calculation):
         action = f'reduced beta mixing from {mixing_beta} to {mixing_beta_new} and restarting from the last calculation'
         self.report_error_handled(calculation, action)
         return ProcessHandlerReport(True)
+
+    @process_handler(priority=420, exit_codes=[
+        PwCalculation.exit_codes.WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED,
+    ])
+    def handle_electronic_convergence_warning(self, calculation):
+        """Handle `WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED': consider finished."""
+        self.ctx.is_finished = True
+        self.ctx.restart_calc = calculation
+        action = 'electronic convergence not reached but inputs say this is ok: consider finished.'
+        self.report_error_handled(calculation, action)
+        self.results()  # Call the results method to attach the output nodes
+        return ProcessHandlerReport(True, self.exit_codes.WARNING_ELECTRONIC_CONVERGENCE_NOT_REACHED)

tests/parsers/fixtures/pw/failed_scf_not_converged_intentional/aiida.out

@@ -0,0 +1,167 @@
+
+     Program PWSCF v.6.1 (svn rev. 13369) starts on  7Jun2019 at 17:14: 0
+
+     This program is part of the open-source Quantum ESPRESSO suite
+     for quantum simulation of materials; please cite
+         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+          URL http://www.quantum-espresso.org",
+     in publications or presentations arising from this work. More details at
+     http://www.quantum-espresso.org/quote
+
+     Parallel version (MPI), running on     1 processors
+     Reading input from aiida.in
+
+     Current dimensions of program PWSCF are:
+     Max number of different atomic species (ntypx) = 10
+     Max number of k-points (npk) =  40000
+     Max angular momentum in pseudopotentials (lmaxx) =  3
+
+     Subspace diagonalization in iterative solution of the eigenvalue problem:
+     a serial algorithm will be used
+
+
+     G-vector sticks info
+     --------------------
+     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
+     Sum         859     433    127                16889     5985     965
+
+
+
+     bravais-lattice index     =            0
+     lattice parameter (alat)  =       7.2558  a.u.
+     unit-cell volume          =     270.1072 (a.u.)^3
+     number of atoms/cell      =            2
+     number of atomic types    =            1
+     number of electrons       =         8.00
+     number of Kohn-Sham states=            4
+     kinetic-energy cutoff     =      30.0000  Ry
+     charge density cutoff     =     240.0000  Ry
+     convergence threshold     =      1.0E-06
+     mixing beta               =       0.7000
+     number of iterations used =            8  plain     mixing
+     Exchange-correlation      = PBE ( 1  4  3  4 0 0)
+
+     celldm(1)=   7.255773  celldm(2)=   0.000000  celldm(3)=   0.000000
+     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000
+
+     crystal axes: (cart. coord. in units of alat)
+               a(1) = (   0.707107   0.707107   0.000000 )
+               a(2) = (   0.707107   0.000000   0.707107 )
+               a(3) = (   0.000000   0.707107   0.707107 )
+
+     reciprocal axes: (cart. coord. in units 2 pi/alat)
+               b(1) = (  0.707107  0.707107 -0.707107 )
+               b(2) = (  0.707107 -0.707107  0.707107 )
+               b(3) = ( -0.707107  0.707107  0.707107 )
+
+
+     PseudoPot. # 1 for Si read from file:
+     ./pseudo/Si.pbe-n-rrkjus_psl.1.0.0.UPF
+     MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
+     Pseudo is Ultrasoft + core correction, Zval =  4.0
+     Generated using "atomic" code by A. Dal Corso  v.5.1
+     Using radial grid of 1141 points,  6 beta functions with:
+                l(1) =   0
+                l(2) =   0
+                l(3) =   1
+                l(4) =   1
+                l(5) =   2
+                l(6) =   2
+     Q(r) pseudized with 0 coefficients
+
+
+     atomic species   valence    mass     pseudopotential
+        Si             4.00    28.08550     Si( 1.00)
+
+
+---- OUTPUT REMOVED ----
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
+
+   Crystallographic axes
+
+     site n.     atom                  positions (cryst. coord.)
+         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2           Si  tau(   2) = (  0.2500000  0.2500000  0.2500000  )
+
+     number of k points=     3
+                       cart. coord. in units 2pi/alat
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (   0.3535534  -0.3535534  -0.3535534), wk =   1.0000000
+        k(    3) = (   0.0000000   0.0000000  -0.7071068), wk =   0.7500000
+
+                       cryst. coord.
+        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.2500000
+        k(    2) = (   0.0000000   0.0000000  -0.5000000), wk =   1.0000000
+        k(    3) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.7500000
+
+     Dense  grid:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
+
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  25,  25,  25)
+
+     Estimated max dynamical RAM per process >      10.86MB
+
+     Initial potential from superposition of free atoms
+
+     starting charge    7.99888, renormalised to    8.00000
+     Starting wfc are    8 randomized atomic wfcs
+
+     total cpu time spent up to now is        0.9 secs
+
+     per-process dynamical memory:    20.0 Mb
+
+     Self-consistent Calculation
+
+     iteration #  1     ecut=    30.00 Ry     beta=0.70
+     Davidson diagonalization with overlap
+     ethr =  1.00E-02,  avg # of iterations =  2.0
+
+     total cpu time spent up to now is        1.1 secs
+
+     total energy              =     -22.64340821 Ry
+     Harris-Foulkes estimate   =     -22.67223092 Ry
+     estimated scf accuracy    <       0.10529730 Ry
+
+     iteration #  2     ecut=    30.00 Ry     beta=0.70
+     Davidson diagonalization with overlap
+     ethr =  1.32E-03,  avg # of iterations =  1.0
+
+     total cpu time spent up to now is        1.3 secs
+
+     total energy              =     -22.64972429 Ry
+     Harris-Foulkes estimate   =     -22.65005091 Ry
+     estimated scf accuracy    <       0.00535578 Ry
+
+     iteration #  3     ecut=    30.00 Ry     beta=0.70
+     Davidson diagonalization with overlap
+     ethr =  6.69E-05,  avg # of iterations =  3.0
+
+     total cpu time spent up to now is        1.5 secs
+
+     total energy              =     -22.65168183 Ry
+     Harris-Foulkes estimate   =     -22.65176063 Ry
+     estimated scf accuracy    <       0.00032274 Ry
+
+     End of self-consistent calculation
+
+     convergence NOT achieved after   3 iterations: stopping
+
+     Writing output data file aiida.save
+
+---- OUTPUT REMOVED ----
+
+     Parallel routines
+     fft_scatter  :      0.01s CPU      0.01s WALL (     343 calls)
+
+     PWSCF        :     1.37s CPU         1.51s WALL
+
+
+   This run was terminated on:  17:14: 2   7Jun2019
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=