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我没有给初始结构加真空,是不是由于我的初始结构的密度太低造成的?可是我一旦将初始结构的体积减小,在能量最小化时总是出现错误
错误信息是这样的
Stepsize too small, or no change in energy.
Converged to machine precision,
but not to the requested precision Fmax < 1000
Double precision normally gives you higher accuracy.
writing lowest energy coordinates.
Steepest Descents converged to machine precision in 45 steps,
but did not reach the requested Fmax < 1000.
Potential Energy = -1.8373166e+06
Maximum force = 1.5158329e+04 on atom 519
Norm of force = 3.1759754e+04
请大家帮我分析一下,有什么解决办法呢?
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