结构优化报错--Error in calculate_finite_basis: total energies are not variati...

1906593216

我在做结构优化时，遇到报错：

Error in calculate_finite_basis:
     previous calculation had total energy = -195645.8106019      eV
     and this calculation has total energy = -195645.8103849      eV
      => something has gone seriously wrong with minimiser

Checkpoint file cannot be written.
Error in calculate_finite_basis: total energies are not variational - aborting


这是结构：




这是设置的参数：
my $results = Modules->CASTEP->GeometryOptimization->Run($system, Settings(
        UseCustomEnergyCutoff => 'Yes',
        EnergyCutoff => 700,
        EnergyTolerancesScope => 'Cell',
        RuntimeOptimization => 'Speed',
        ElectronicConvergenceWindow => 2,
        KPointOverallQuality => 'Coarse',
        CellOptimization => 'Fixed Volume',
        UseLineSearch => 'No',
        ForceConvergence => 100,
        DisplacementConvergence => 100,
        StressConvergence => 100,
        MaxIterations => 200,
        # PropertiesKPointQuality => 'Coarse'
));



就是很奇怪，同样的参数，Pb 111 *CH3优化成功了，但是*CH2和*CH都报这个错误。