Hi all,
Does anyone has an example how the input.uspex (not the INPUT.txt) file should look when running META calculation method for a POSCAR_1 file?
Typical input file for random search looks like this:
{
optimizer: {
type: GlobalOptimizer
target: {
type: Atomistic
conditions: {externalPressure: 0.0}
compositionSpace: {symbols: [Na Cl]
blocks: [[1 1]]}
}
optType: enthalpy
selection: {
type: USPEXClassic
popSize: 50
bestFrac: 0.6
optType: (aging enthalpy)
fractions: {
heredity: (0.3 0.7 0.5)
softmodemutation: (0.2 0.5 0.3)
randSym: (0.05 0.5 0.1)
randTop: (0.05 0.5 0.1)
}
}
}
stages: [qe1 qe2 qe3]
numParallelCalcs: 8
numGenerations: 30
stopCrit: 8
}
#define qe1
{type : qe, commandExecutable : 'srun --mpi=pmix_v3 -n 32 pw.x -nk 8 -i', pseudopotentials: {''}, kresol: 0.16}
#define qe2
{type : qe, commandExecutable : 'srun --mpi=pmix_v3 -n 32 pw.x -nk 8 -i', pseudopotentials: {''}, kresol: 0.14}
#define qe3
{type : qe, commandExecutable : 'srun --mpi=pmix_v3 -n 32 pw.x -nk 8 -i', pseudopotentials: {''}, kresol: 0.12}