nelec_steps is set at
|
for index, line in enumerate(outcar): # pylint: disable=R1702 |
|
# Check the iteration counter |
|
match = re.search(r'Iteration *(\d+)\( *(\d+)\)', line) |
|
if match: |
|
iter_counter = [int(match.group(1)), int(match.group(2))] |
|
# Increment the counter |
|
if iter_counter[0] in nelec_steps: |
|
nelec_steps[iter_counter[0]] += 1 |
|
else: |
|
nelec_steps[iter_counter[0]] = 1 |
|
continue |
But the OUTCAR (by vasp6.3.2 at least) of DFPT (lepsilon=True) calculation, the grep is like below (see bottom of this text). Therefore, the maximum number of SCF iteration steps are overcounted (summed in different set of perturbation SCFs). This can kick consistent_nelm_breach in unfortunate case.
|
mask = [value >= nelm for sc_idx, value in sorted(nelec_steps.items(), key=lambda x: x[0])] |
|
if any(mask): |
|
# We have at least one ionic step where NELM was reached. |
|
run_status['contains_nelm_breach'] = True |
$ grep Iteration OUTCAR
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----------------------------------------- Iteration 3( 1) ---------------------------------------
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----------------------------------------- Iteration 1( 1) ---------------------------------------
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nelec_stepsis set atparsevasp/parsevasp/outcar.py
Lines 133 to 143 in fa6465b
But the OUTCAR (by vasp6.3.2 at least) of DFPT (lepsilon=True) calculation, the grep is like below (see bottom of this text). Therefore, the maximum number of SCF iteration steps are overcounted (summed in different set of perturbation SCFs). This can kick
consistent_nelm_breachin unfortunate case.parsevasp/parsevasp/outcar.py
Line 272 in fa6465b
parsevasp/parsevasp/outcar.py
Lines 278 to 280 in fa6465b