Exit code for early stop due to Fermi shift

src/aiida_quantumespresso_hp/calculations/hp.py

@@ -183,6 +183,9 @@ def define(cls, spec):
  message='One of the required perturbation inputs files was not found.')
  spec.exit_code(365, 'ERROR_INCORRECT_ORDER_ATOMIC_POSITIONS',
  message='The atomic positions were not sorted with Hubbard sites first.')
+ spec.exit_code(366, 'ERROR_FERMI_SHIFT',
+ message=('The code failed due to Fermi shift, probably due to low energy cutoff '
+ 'or due to an incorrect treatment of an insulating state (i.e. no smearing shoudl be used).'))
 
  # Significant errors but calculation can be used to restart
  spec.exit_code(400, 'ERROR_OUT_OF_WALLTIME',

src/aiida_quantumespresso_hp/parsers/hp.py

@@ -135,6 +135,7 @@ def validate_premature_exit(self, logs):
  'ERROR_COMPUTING_CHOLESKY',
  'ERROR_MISSING_CHI_MATRICES',
  'ERROR_INCOMPATIBLE_FFT_GRID',
+ 'ERROR_FERMI_SHIFT',
  ]:
  if exit_status in logs['error']:
  return self.exit_codes.get(exit_status)

src/aiida_quantumespresso_hp/parsers/parse_raw/hp.py

@@ -87,7 +87,8 @@ def detect_important_message(logs, line):
  'Reconstruction problem: some chi were not found': 'ERROR_MISSING_CHI_MATRICES',
  'incompatible FFT grid': 'ERROR_INCOMPATIBLE_FFT_GRID',
  REG_ERROR_CONVERGENCE_NOT_REACHED: 'ERROR_CONVERGENCE_NOT_REACHED',
- ERROR_POSITIONS: 'ERROR_INCORRECT_ORDER_ATOMIC_POSITIONS'
+ ERROR_POSITIONS: 'ERROR_INCORRECT_ORDER_ATOMIC_POSITIONS',
+ 'WARNING: The Fermi energy shift is zero or too big!': 'ERROR_FERMI_SHIFT',
  },
  'warning': {
  'Warning:': None,

tests/parsers/fixtures/hp/failed_fermi_shift/aiida.in

@@ -0,0 +1,13 @@
+&INPUTHP
+ conv_thr_chi = 1.0000000000d-06
+ determine_q_mesh_only = .true.
+ find_atpert = 3
+ iverbosity = 2
+ max_seconds = 3.4200000000d+03
+ nq1 = 4
+ nq2 = 4
+ nq3 = 4
+ outdir = 'out'
+ perturb_only_atom(13) = .true.
+ prefix = 'aiida'
+/

tests/parsers/fixtures/hp/failed_fermi_shift/aiida.out

@@ -0,0 +1,236 @@
+ Program HP v.7.2 starts on 5Jun2023 at 13:54:28 
+
+ 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);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ 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 48 processors
+
+ MPI processes distributed on 1 nodes
+ K-points division: npool = 16
+ R & G space division: proc/nbgrp/npool/nimage = 3
+ 24962 MiB available memory on the printing compute node when the environment starts
+
+
+ =---------------------------------------------------------------------------=
+
+ Calculation of Hubbard parameters using the HP code based on DFPT 
+
+ Please cite the following papers when using this program: 
+
+ - HP code : Comput. Phys. Commun. 279, 108455 (2022). 
+
+ - Theory : Phys. Rev. B 98, 085127 (2018) and 
+
+ Phys. Rev. B 103, 045141 (2021). 
+
+ =-----------------------------------------------------------------------------=
+
+ Reading xml data from directory:
+
+ out/aiida.save/
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= PBESOL
+ ( 1 4 10 8 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 905 905 271 30463 30463 5034
+ Max 906 906 271 30465 30465 5035
+ Sum 2717 2717 813 91393 91393 15103
+
+ Using Slab Decomposition
+
+
+ Check: negative core charge= -0.000036
+ Reading collected, re-writing distributed wavefunctions
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 12.3672 (a.u.)
+ unit-cell volume = 1453.9300 (a.u.)^3
+ number of atoms/cell = 16
+ number of atomic types = 2
+ kinetic-energy cut-off = 60.00 (Ry)
+ charge density cut-off = 240.00 (Ry)
+ conv. thresh. for NSCF = 1.0E-11
+ conv. thresh. for chi = 1.0E-06
+ Input Hubbard parameters (in eV):
+ V ( 1, 1) = 5.0000
+ V ( 1, 229) = 0.0000
+ V ( 1, 230) = 0.0000
+ V ( 2, 2) = 5.0000
+ V ( 2, 6) = 0.0000
+ V ( 2, 405) = 0.0000
+ V ( 3, 3) = 5.0000
+ V ( 4, 4) = 5.0000
+ V ( 5, 5) = 0.0000
+ V ( 5, 34) = 0.0000
+ V ( 5, 209) = 0.0000
+ V ( 6, 2) = 0.0000
+ V ( 6, 6) = 0.0000
+ V ( 6, 209) = 0.0000
+ V ( 7, 7) = 0.0000
+ V ( 8, 8) = 0.0000
+ V ( 9, 9) = 0.0000
+ V ( 10, 10) = 0.0000
+ V ( 11, 11) = 0.0000
+ V ( 12, 12) = 0.0000
+ V ( 13, 13) = 0.0000
+ V ( 14, 14) = 0.0000
+ V ( 15, 15) = 0.0000
+ V ( 16, 16) = 0.0000
+
+ celldm(1) = 12.36723 celldm(2) = 0.00000 celldm(3) = 0.00000
+ celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 0.5609 0.5784 0.5924 ) 
+ a(2) = ( 0.5609 -0.5784 -0.5924 ) 
+ a(3) = ( -0.5609 0.5784 -0.5924 ) 
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( 0.8915 0.8645 0.0000 ) 
+ b(2) = ( 0.8915 0.0000 -0.8440 ) 
+ b(3) = ( 0.0000 0.8645 -0.8440 ) 
+
+ Atoms inside the unit cell (Cartesian axes):
+ site n. atom mass positions (alat units)
+ 1 W 183.8400 tau( 1) = ( -0.28043 0.57835 -0.55568 )
+ 2 W 183.8400 tau( 2) = ( 0.84128 0.00000 -0.03673 )
+ 3 W 183.8400 tau( 3) = ( 0.28043 0.00000 -0.55450 )
+ 4 W 183.8400 tau( 4) = ( 0.28043 0.57835 -0.03791 )
+ 5 O 15.9994 tau( 5) = ( 0.00000 0.00000 0.00000 )
+ 6 O 15.9994 tau( 6) = ( 0.56086 0.00000 0.00000 )
+ 7 O 15.9994 tau( 7) = ( 0.56086 0.57835 0.00000 )
+ 8 O 15.9994 tau( 8) = ( 0.00000 0.57835 0.00000 )
+ 9 O 15.9994 tau( 9) = ( 0.28043 0.28397 0.03317 )
+ 10 O 15.9994 tau( 10) = ( 0.28043 0.29438 -0.62558 )
+ 11 O 15.9994 tau( 11) = ( -0.28043 0.29438 -0.55923 )
+ 12 O 15.9994 tau( 12) = ( 0.84128 0.28397 -0.03317 )
+ 13 O 15.9994 tau( 13) = ( 0.28043 0.00000 -0.87440 )
+ 14 O 15.9994 tau( 14) = ( 0.28043 0.57835 0.28199 )
+ 15 O 15.9994 tau( 15) = ( 0.28043 0.00000 -0.26540 )
+ 16 O 15.9994 tau( 16) = ( 0.28043 0.57835 -0.32701 )
+
+ Atom which will be perturbed:
+
+ 13 O 15.9994 tau(13) = ( 0.28043 0.00000 -0.87440 )
+
+ Reading xml data from directory:
+
+ out/aiida.save/
+
+ IMPORTANT: XC functional enforced from input :
+ Exchange-correlation= PBESOL
+ ( 1 4 10 8 0 0 0)
+ Any further DFT definition will be discarded
+ Please, verify this is what you really want
+
+
+ Parallelization info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Min 905 905 271 30463 30463 5034
+ Max 906 906 271 30465 30465 5035
+ Sum 2717 2717 813 91393 91393 15103
+
+ Using Slab Decomposition
+
+
+ Check: negative core charge= -0.000036
+ Reading collected, re-writing distributed wavefunctions
+
+ =====================================================================
+
+ PERTURBED ATOM # 13
+
+ site n. atom mass positions (alat units)
+ 13 O 15.9994 tau(13) = ( 0.28043 0.00000 -0.87440 )
+
+ =====================================================================
+
+ The perturbed atom has a type which is not unique!
+ Changing the type of the perturbed atom and recomputing the symmetries...
+ The number of symmetries is reduced :
+ nsym = 4 nsym_PWscf = 8
+ Changing the type of the perturbed atom back to its original type...
+
+ # Lots of lines neglected 
+
+ =--------------------------------------------=
+ SOLVE THE LINEAR SYSTEM
+ =--------------------------------------------=
+
+ atom # 2 q point # 1 iter # 1
+
+ Pert. # 1: Fermi energy shift (Ry) = -4.4413E+01 -2.8580E-03
+
+ WARNING: The Fermi energy shift is zero or too big!
+ This may happen in two cases:
+ 1. The DOS at the Fermi level is too small:
+ DOS(E_Fermi) = -0.3691E-05
+ This means that most likely the system has a gap,
+ and hence it should NOT be treated as a metal
+ (otherwise numerical instabilities will appear).
+ 2. Numerical instabilities due to too low cutoff
+ for hard pseudopotentials.
+
+ Stopping...
+
+ Solution (for magnetic insulators):
+ Try to use the 2-step scf procedure as in HP/example02
+
+ # Lots of lines neglected 
+
+ Called by init_run:
+
+ Called by electrons:
+ v_of_rho : 0.17s CPU 0.21s WALL ( 2 calls)
+ v_h : 0.01s CPU 0.01s WALL ( 2 calls)
+ v_xc : 0.17s CPU 0.20s WALL ( 2 calls)
+
+ Called by c_bands:
+
+ Called by sum_band:
+
+ Called by *egterg:
+
+ Called by h_psi:
+
+ General routines
+ fft : 0.09s CPU 0.16s WALL ( 22 calls)
+ davcio : 0.00s CPU 0.02s WALL ( 6 calls)
+
+ Parallel routines
+
+ Hubbard U routines
+ alloc_neigh : 0.33s CPU 0.34s WALL ( 2 calls)
+
+ init_vloc : 0.37s CPU 0.37s WALL ( 2 calls)
+ init_us_1 : 0.02s CPU 0.03s WALL ( 2 calls)
+
+ PRINTING TIMING FROM HP ROUTINES: 
+
+
+ PRINTING TIMING FROM LR MODULE: 
+
+
+ HP : 2.09s CPU 3.79s WALL
+
+
+ This run was terminated on: 13:54:32 5Jun2023 
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=

tests/parsers/test_hp.py

@@ -256,8 +256,9 @@ def test_hp_failed_invalid_namelist(aiida_localhost, generate_calc_job_node, gen
 @pytest.mark.parametrize(('name', 'exit_status'), (
  ('failed_no_hubbard_parameters', HpCalculation.exit_codes.ERROR_OUTPUT_HUBBARD_MISSING.status),
  ('failed_no_hubbard_chi', HpCalculation.exit_codes.ERROR_OUTPUT_HUBBARD_CHI_MISSING.status),
- ('failed_out_of_walltime', HpCalculation.exit_codes.ERROR_OUT_OF_WALLTIME.status),
  ('failed_stdout_incomplete', HpCalculation.exit_codes.ERROR_OUTPUT_STDOUT_INCOMPLETE.status),
+ ('failed_fermi_shift', HpCalculation.exit_codes.ERROR_FERMI_SHIFT.status),
+ ('failed_out_of_walltime', HpCalculation.exit_codes.ERROR_OUT_OF_WALLTIME.status),
  ('failed_computing_cholesky', HpCalculation.exit_codes.ERROR_COMPUTING_CHOLESKY.status),
  ('failed_missing_chi_matrices', HpCalculation.exit_codes.ERROR_MISSING_CHI_MATRICES.status),
  ('failed_incompatible_fft_grid', HpCalculation.exit_codes.ERROR_INCOMPATIBLE_FFT_GRID.status),