aiida-quantumespresso/src/aiida_quantumespresso/workflows/protocols/pw/base.yaml at f48e2697a04bf334a2f458815f1f8fafa5773e8e · aiidateam/aiida-quantumespresso · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
default_inputs:
    clean_workdir: False
    kpoints_distance: 0.15
    kpoints_force_parity: False
    max_iterations: 5
    meta_parameters:
        conv_thr_per_atom: 0.2e-9
        etot_conv_thr_per_atom: 1.e-5
    pseudo_family: 'SSSP/1.3/PBEsol/efficiency'
    options:
        max_wallclock_seconds: 43200  # Twelve hours
        withmpi: True
    parameters:
        CONTROL:
            calculation: scf
            forc_conv_thr: 1.e-4
            tprnfor: True
            tstress: True
        SYSTEM:
            nosym: False
            occupations: smearing
            smearing: cold
            degauss: 0.02
        ELECTRONS:
            electron_maxstep: 80
            mixing_beta: 0.4
default_protocol: balanced
protocols:
    balanced:
        description: 'Protocol to perform the computation at normal precision at moderate computational cost.'
    stringent:
        description: 'Protocol to perform the computation at high precision at higher computational cost.'
        kpoints_distance: 0.10
        meta_parameters:
            conv_thr_per_atom: 0.1e-9
            etot_conv_thr_per_atom: 0.5e-5
        pseudo_family: 'SSSP/1.3/PBEsol/precision'
        pw:
            parameters:
                CONTROL:
                    forc_conv_thr: 0.5e-4
                SYSTEM:
                    degauss: 0.0125
    fast:
        description: 'Protocol to perform the computation at low precision at minimal computational cost for testing purposes.'
        kpoints_distance: 0.30
        meta_parameters:
            conv_thr_per_atom: 0.4e-9
            etot_conv_thr_per_atom: 1.e-4
        pw:
            parameters:
                CONTROL:
                    forc_conv_thr: 1.e-3
                SYSTEM:
                    degauss: 0.0275
# List of "meta inputs", which are not direct inputs of the process. Used for validation of the overrides
meta_inputs_schema:
    meta_parameters:
        conv_thr_per_atom:
        etot_conv_thr_per_atom:
    pseudo_family: