atoms.get_stress()计算并返回应力作为一个6元向量(Voigt形式)。使用它需要附加的计算软件支持应力张量。GPAW的平面波模式做到了这一点。 ase.constraints.ExpCellFilter允许同时优化晶胞和位置。它通过将自由度暴露给优化器来实现这一点,就像它们是额外的位置一样——因此起到了一种过滤器的作用。我们用它来包裹atom...
不过我记得用ase里的周期性不影响吧我查了下会不会是gfn1不支持stress呀 只有gfn0支持这个脚本可以用来...
你可以使用该命令来监控CPU的性能和功耗情况。 4. stress:这个命令可以用来对CPU进行负载测试,它可以模拟CPU的高负荷运行状态,以检验Turbo Boost在不同负荷下的性能表现。你可以使用该命令来测试系统在不同负荷下的性能。 5. powertop:这个命令可以用来检测和优化系统能源消耗。它可以提供关于CPU的功耗、频率和Turbo B...
目前只能用GFN0-xtb进行晶格优化，因为只有它提供了stress. 我用它优化过RDX分子晶体，但是结果不太好，...
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Read energy, forces, stress, magmom and magmoms from output file. Other quantities will be read by other functions. This depends on state. Monkey-patch defined in vasp/readers.py at line 316 ./vasp/readers.py::316 @monkeypatch_class(vasp.Vasp) def read_results(self): """Read energy, ...
get_final_stress(self) returns 3x3 stress tensor after an internal unit cell relaxation in quantum espresso (also works for calcstress=True) checkerror(self) relax_cell_and_atoms(self, cell_dynamics='bfgs', opt_algorithm='bfgs', cell_factor=1.2, cell_dofree=None, fmax...