Input file for META method

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Raimundas

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Mar 5, 2024, 3:03:48 PMMar 5
to USPEX
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}
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