I am trying to use USPEX to predict the structure of an
experimentally refined tetragonal unit cell using a fixed cell. I used the attached input.uspex
file, but got the error: “AssertionError: All systems in population failed
relaxation.” I am wondering what this error means and what could be going wrong
with my calculation, as this is an experimentally known crystal structure. Any
replies are appreciated!
{
optimizer: {
type: GlobalOptimizer
target: {
type: Atomistic
compositionSpace: {symbols: [X Y Z]
blocks: [[1 1 4]]}
cellUtility: {cellParameters: {a: 6.9 b: 6.9 c: 6.0 alpha: 90.0 beta: 90.0 gamma: 90.0}}
randSym: {nsym: '75-142'}
}
optType: enthalpy
selection: {
type: USPEXClassic
popSize: 40
bestFrac: 0.6
optType: (aging enthalpy)
fractions: {
heredity: (0.4 0.7 0.5)
softmodemutation: (0.2 0.5 0.2)
randSym: (0.05 0.5 0.1)
randTop: (0.05 0.5 0.1)
permutation: (0.05 0.3 0.1)
}
}
}
stages: [vasp1 vasp2 vasp3 vasp4 vasp5]
numParallelCalcs: 20
numGenerations: 50
stopCrit: 30
}