| JOBT |
structure analysis (00) use analysis tools specified by flags, evolutionary search (10) run (11) soft exit (12) hard exit (13) analysis, cell simulation (20) relaxation (21) molecular dynamics (22) phonon calculations, data parsing (30) prepare inputs for NN training , NN training (40) full training (41) stratified training |
| CODE |
Type of the code in use. (0) MAISE-INT (1) VASP-EXT (2) MAISE-EXT |
| NPAR |
Number of cores for parallel NN training or cell simulation |
| MINT |
The optimizer algorithm for the neural network training and the cell optimization. (gsl minimizer type (0) BFGS2 (1) CG-FR (2) CG-PR (3) steepest descent |
| MITR |
Maximum number of the optimization steps; if the desired accuracy is not reached for NN training or cell optimization steps |
| RLXT |
Cell optimization type (2) force only (3) full cell (7) volume (ISIF in VASP) |
| ETOL |
Error tolerance for training or cell optimization convergence |
| TEFS |
Training target value (0) E (1) EF (2) ES (3) EFS (4) TOY |
| FMRK |
Fraction of atoms that will be parsed to use for EF or EFS trainings |
| COUT |
Output type in the OUTCAR file in cell evaluation and optimization |
| NMAX |
Maximum number of atoms in the unit cell |
| MMAX |
Maximum number of neighbors within the cutoff radius |
| NSPC |
Number of element types for evolutionary search, parsing the data and neural network training. |
| TSPC |
Atomic number of the elements specified with NSPC tag |
| ASPC |
Number of atoms of each element for the evolutionary search |
| NSYM |
Number of the Behler-Parrinello symmetry functions for parsing data using the "basis" file |
| NCMP |
The length of the input vector of the neural network |
| NTRN |
Number of structures used for neural network trainin (negative number means percentage) |
| NTST |
Number of structures used for neural network testing (negative number means percentage) |
| NNNN |
Number of hidden layers in the neural network (does not include input vector and output neuron) |
| NNNU |
Number of neurons in hidden layers |
| NNGT |
Activation function type for the hidden layers' neurons (0) linear (1) tanh |
| EMAX |
Parse only this fraction of lowest-energy structures. From 0 to 1 |
| FMAX |
Will not parse data with forces larger than this value |
| VMIN |
Will not parse data with volume/atom smaller than this value |
| VMAX |
Will not parse data with volume/atom larger than this value |
| NDIM |
Dimensionality of the unit cell in evolutionary search and cell optimization (3) crystal (2) film (0) particle |
| LBOX |
Box dimension for generating particles in evolutionary search in Angs (ignored for crystals) |
| NPOP |
Population size in the evolutionary search |
| SITR |
Starting iteration in the evolutionary search (0) start from random or specified structures |
| NITR |
Number of iterations in the evolutionary search (should be larger than SITR) |
| TINI |
Type of starting the evolutionary search when SITR=0 |
| TIME |
Maximum time for cell relaxation in evolutionary search and cell optimization |
| PGPA |
Pressure in GPa |
| DENE |
Store distinct structures generated in evolutionary search in POOL/ if within this energy/atom (eV/atom) window from the ground state |
| KMSH |
K-mesh density used for VASP-EVOS. Suggested values: 0.30 for s/c, 0.05 for metals |
| SEED |
Starting seed for the random number generator in evolutionary search (0) Uses time as seed (+) The seed value |
| RAND |
Starting seed for the parsing of the dataset. (0) Uses time as seed (+) The seed value (-) No randomization: structures are parsed in listing order |
| TMIN |
Minimum temperature in MD runs (K) |
| TMAX |
Maximum temperature in MD runs (K) |
| TSTP |
Temperature step in MD runs (K) in running form TMIN to TMAX |
| DELT |
Time step in the MD runs |
| NSTP |
Number of steps per temperature in MD runs |
| CPLT |
Coupling constant in Nose-Hoover thermostat for MD runs. Suggested: 25.0 |
| CPLP |
Coupling constant in Brendsen barostat for MD runs. Suggested: 100.0 |
| ICMP |
Isothermal compressibility in Brendsen barostat for MD runs (in 1/GPa) |
| MOVI |
Number of steps after which a snapshot of structure will be saved during the MD run |
| MDTP |
MD run type (10) NVE (20) NVT: Nose-Hoover (30) NPT: Nose-Hoover and Brendsen (40) Isobaric (11,21,31,41) runs with velocisities read in from POSCAR file |
| DEPO |
Path to the DFT datasets to be parsed |
| DATA |
Location of the parsed data to parse or read for training (will be overwritten during parsing) |
| OTPT |
Directory for storing model parameters in the training process |
| EVAL |
Directory for model testing data |
| WDIR |
Work directory for evolutionary search, MD runs, etc. |
| TETR |
Fraction of the structures generated randomly using tetris operation. From 0 to 1 |
| PLNT |
Fraction of the structures generated from seeds. From 0 to 1 |
| PACK |
Fraction of the structures generated from closed-pack structures. From 0 to 1 |
| BLOB |
Fraction of the structures generated randomly using blob shape. From 0 to 1 |
| MATE |
Fraction of the structures generated by crossover using two halves from each parent. From 0 to 1 |
| SWAP |
Fraction of the structures generated by crossover using core and shell of parents. From 0 to 1 |
| RUBE |
Fraction of the structures generated by Rubik's cube operation. From 0 to 1 |
| REFL |
Fraction of the structures generated by symmetrization via reflection. From 0 to 1 |
| INVS |
Fraction of the structures generated by symmetrization via inversion. From 0 to 1 |
| CHOP |
Fraction of the structures generated by chopping to make facets. From 0 to 1 |
| MUTE |
Fraction of the structures generated by random distortions to the structure. From 0 to 1 |
| MCRS |
0.50 mutation rate in crossover |
| SCRS |
0.00 crossover: swapping rate |
| LCRS |
0.00 crossover: mutation strength for lattice vectors |
| ACRS |
0.10 crossover: mutation strength for atomic positions |
| SDST |
0.00 distortion: swapping rate |
| LDST |
0.00 distortion: mutation strength for lattice vectors |
| ADST |
0.20 distortion: mutation strength for atomic positions |
| ELPS |
0.30 random: nanoparticle ellipticity |