Originally posted by fanchen021 at 2011-03-16 15:16:31:
EDIFFG = -0.001
EDIFF = 1E-6 （仅供参考）

Originally posted by lono75 at 2011-03-17 09:35:31:
EDIFF=1E-5
EDIFFG=-1E-3

Originally posted by haowenping at 2011-03-16 14:59:05:
The optimal atomic positions are determined until the magnitude of the forces acting on all atoms is less than 0.001 eV  *（埃的-1次方）(which converges the total energy within 0.01 meV).
像这种情 ...

Originally posted by uuv2010 at 2011-03-17 11:28:09:
如果是想达到这句话所说的精度的话，需要：
EDIFFG = -0.001
EDIFF = 1E-6
不过一般不需要这么高的精度

Originally posted by haowenping at 2011-03-17 18:11:07:
对，我说的就是要达到这句话的精度，那么是不是就是像你说的这么设置？

Originally posted by nll1988 at 2011-03-27 16:43:46:
其实差别很小，用
                    EDIFF=1E-5
                    EDIFFG=1E-3就可以达到要求的精度

再小没有必要，如果是计算单个原子的能量，可以设置的小一些

Originally posted by haowenping at 2011-03-16 14:59:05:
The optimal atomic positions are determined until the magnitude of the forces acting on all atoms is less than 0.001 eV  *（埃的-1次方）(which converges the total energy within 0.01 meV).
像这种情 ...

Originally posted by hhayy at 2011-03-29 10:31:48:
怎么看出  EDIFF = 1E-6 呢？