Main Block
The options available in the main block of the flame_in.yaml file determines the overall task to be performed in FLAME and sets up the atomistic simulation environment.
task: (string) Determines the main FLAME task.
default:
No default value.options:
geopt: Local geometry optimization. The parameters of this task can be set within the block geopt.
saddle: Saddle point search. The parameters of this task can be set within the block saddle.
dynamics: Molecular dynamics simulation. The parameters of this task can be set within the block dynamics.
ann: All tasks related to the training and evaluation of artificial neural network potentials. Subtasks can be selected in the block ann.
single_point: Perform a single point calculation to evaluate the energy, forces, and stresses for one or more configurations. Allows linking to external sampling codes. The parameters for this taks can be specified in the block single_point.
minhocao: Perform a global optimization calculation based on the minima hopping method. The parameters for this task can be set within the block minhocao.
two_level_geopt: (logical) Determines if geometry optimizations
are performed with two accuracy levels.
If True, the block geopt_prec must
be present in flame_in.yaml.
default:
False
verbosity: (integer) Verbosity of output data.
default:
0options:
0, 1, 2, 3Increasing number for higher verbosity.
verbosity_mh: (integer) Verbosity of the output related to the task minhocao.
default:
3options:
0, 1, 2, 3Increasing number for higher verbosity.
nat: (integer) Number of atoms involved in the simulation.
default:
0
types: (list of strings of length [number of atomic types]) Character of the atoms involved in the simulation. Internally, the atomic types are enumerated, starting from 1.
default:
No default value.
znucl: (list of integers of length [number of atomic types]) The atomic number of the atoms involved in the simulation, charge of the nuclei. Corresponds to an equivalent input of the types keyword.
default:
No default value.
amass: (list of reals of length [number of atomic types]) Overrides the physical atomic masses in dynamics simulations. Particularly useful to reduce the spectrum of the vibrational eigenfrequencies in MD escape trials during minima hopping runs.
default:
No default value.
typat: (list of integers of length nat) Indexes of the atomic types from 1 to number of atomic types.
default:
No default value.
findsym: (logical) Activates symmetry detection of crystalline solids. FLAME must be compiled and linked with SPGLIB.
default:
False
rng_type: (string) Not used for production runs, only used for development and regression tests.
seed: (integer) Seed value to initialize the random number generator.
default:
-2
pressure: (real) External pressure. In units of GPa
default:
0.d0
params_new: (logical) Enables parsing the params_new.in for
the task minhocao runs. This functionality is available to allow backwards
compatibility with earlier versions of minhocao.
This option will be removed in the future.
default:
False