[交流] 【求助成功】sigma优化，EENTRO的变化趋势对不对？ 已有4人参与

0.001 -0.00000026
0.002 -0.00002343
0.003 -0.00007110
0.004 -0.00012185
0.005 -0.00017412

0.01 -0.00056390
0.02 -0.00222955
0.04 -0.00739715
0.06 -0.01604789
0.08 -0.03017025
0.10 -0.05057037
0.12 -0.07786173
0.14 -0.11236035
0.16 -0.15435267
0.18 -0.20452909
0.20 -0.26359441
0.22 -0.33240921
0.24 -0.41170476
0.26 -0.50093495
0.28 -0.60002319

System = CaFe2As2 afm1－opt
PREC = Accurate
ISPIN = 2
MAGMOM = 4*0 3 3 -3 -3 3 -3 -3 3 8*0
ISMEAR = 0
SIGMA = 0.04
ISTART = 0
EDIFF = 10E-5
ICHARG = 2
ENCUT = 310

LORBIT = 11
LREAL = Auto