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标题: 结构优化报错--Error in calculate_finite_basis: total energies are not variati... [打印本页]

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Author: 1906593216 时间: 2024-7-1 13:02
标题: 结构优化报错--Error in calculate_finite_basis: total energies are not variati...
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：

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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。

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