Dear all,
Why the geometry optimization is not able to get convergence( Pls see
attached SCF file)? The force on the atoms are always so big, but the
energy, lattice parameters have reached the convergence request.
I tried to adjust the DM.MixingWeight,DM.NumberPulay,MaxSCFIterations
etc, but the stress on the system is still not improved.
Additionally, I think the psodopotential and basis set and the crystal
structure are no problem.
Thank u very very much!!
K.P. Wang
# Step T (K) E_KS (eV) E_tot (eV) Vol (A^3) P (kBar)
0 0.00 -14544.53649 -14544.53649 175.313 36685.346
1 0.00 -14689.77626 -14689.77626 181.819 34877.111
2 0.00 -14914.46400 -14914.46400 192.561 32212.156
3 0.00 -15100.46225 -15100.46225 204.656 -175.493
4 0.00 -15100.47003 -15100.47003 204.585 -175.254
5 0.00 -15023.42160 -15023.42160 204.762 6673.055
6 0.00 -15100.47814 -15100.47814 204.586 -175.392
7 0.00 -15100.49622 -15100.49622 204.453 -174.694
8 0.00 -15100.52501 -15100.52501 204.239 -173.933
9 0.00 -15100.57121 -15100.57121 203.897 -172.471
10 0.00 -15099.47410 -15099.47410 203.351 3177.545
11 0.00 -15100.57353 -15100.57353 203.879 -172.518
12 0.00 -15098.75426 -15098.75426 203.174 3182.780
13 0.00 -15100.57656 -15100.57656 203.857 -172.479
14 0.00 -15100.57846 -15100.57846 203.834 -172.463
15 0.00 -15100.58452 -15100.58452 203.798 -172.257
16 0.00 -15100.59229 -15100.59229 203.739 -172.114
17 0.00 -15100.60470 -15100.60470 203.646 -171.945
18 0.00 -15100.07581 -15100.07581 203.497 3173.523
19 0.00 -15100.60551 -15100.60551 203.642 -171.903
20 0.00 -15099.78874 -15099.78874 203.426 3175.167
21 0.00 -15100.60667 -15100.60667 203.635 -171.812
22 0.00 -15100.60504 -15100.60504 203.628 1498.782
23 0.00 -15100.60674 -15100.60674 203.634 -171.820
24 0.00 -15100.60633 -15100.60633 203.634 -171.848
25 0.00 -15100.60636 -15100.60636 203.633 -171.848
26 0.00 -15100.60660 -15100.60660 203.632 -171.840
27 0.00 -15100.60668 -15100.60668 203.630 -171.830
28 0.00 -15100.60417 -15100.60417 203.627 1498.799
29 0.00 -15100.60716 -15100.60716 203.630 -171.801
30 0.00 -15100.59833 -15100.59833 203.626 3169.449
31 0.00 -15100.60735 -15100.60735 203.630 -171.790
32 0.00 -15100.60696 -15100.60696 203.630 -171.813
33 0.00 -15100.60696 -15100.60696 203.629 -171.814
34 0.00 -15100.60705 -15100.60705 203.629 -171.815
35 0.00 -15100.60669 -15100.60669 203.628 1498.780
36 0.00 -15100.60704 -15100.60704 203.629 -171.811
37 0.00 -15100.60625 -15100.60625 203.628 1498.784
38 0.00 -15100.60703 -15100.60703 203.629 -171.810
39 0.00 -15100.60708 -15100.60708 203.629 -171.812
40 0.00 -15100.60708 -15100.60708 203.629 -171.812
41 0.00 -15100.60709 -15100.60709 203.629 -171.809
42 0.00 -15100.60681 -15100.60681 203.628 1498.783
43 0.00 -15100.60708 -15100.60708 203.629 -171.811
44 0.00 -15100.60668 -15100.60668 203.628 1498.780
45 0.00 -15100.60710 -15100.60710 203.629 -171.809
46 0.00 -15100.60709 -15100.60709 203.629 -171.811
47 0.00 -15100.60710 -15100.60710 203.629 1498.780
48 0.00 -15100.60710 -15100.60710 203.629 -171.811
49 0.00 -15100.60708 -15100.60708 203.629 1498.781
50 0.00 -15100.60709 -15100.60709 203.629 -171.810
51 0.00 -15100.60706 -15100.60706 203.629 -171.822
52 0.00 -15100.60709 -15100.60709 203.629 -171.810
53 0.00 -15100.60709 -15100.60709 203.629 -171.811
54 0.00 -15100.60707 -15100.60707 203.629 -171.814
55 0.00 -15100.60708 -15100.60708 203.629 1498.781
56 0.00 -15100.60709 -15100.60709 203.629 -171.811
57 0.00 -15100.60706 -15100.60706 203.629 1498.781
58 0.00 -15100.60708 -15100.60708 203.629 -171.814
59 0.00 -15100.60710 -15100.60710 203.629 -171.812
60 0.00 -15100.60708 -15100.60708 203.629 1498.779
61 0.00 -15100.60707 -15100.60707 203.629 -171.801
62 0.00 -15100.60709 -15100.60709 203.629 1498.779
63 0.00 -15100.60706 -15100.60706 203.629 -171.810
64 0.00 -15100.60708 -15100.60708 203.629 -171.811
65 0.00 -15100.60708 -15100.60708 203.629 1498.782
66 0.00 -15100.60711 -15100.60711 203.629 -171.814
67 0.00 -15100.60709 -15100.60709 203.629 1498.782
68 0.00 -15100.60711 -15100.60711 203.629 1498.781
69 0.00 -15100.60709 -15100.60709 203.629 1498.783
70 0.00 -15100.60703 -15100.60703 203.630 -171.808
71 0.00 -15100.60706 -15100.60706 203.629 1498.777
72 0.00 -15100.60704 -15100.60704 203.630 -171.809
73 0.00 -15100.60691 -15100.60691 203.630 -171.817
74 0.00 -15100.60691 -15100.60691 203.630 -171.811
75 0.00 -15100.60693 -15100.60693 203.629 -171.817
76 0.00 -15100.60704 -15100.60704 203.629 -171.814
77 0.00 -15100.60642 -15100.60642 203.628 1498.781
78 0.00 -15100.60703 -15100.60703 203.629 -171.811
79 0.00 -15100.60571 -15100.60571 203.628 1498.786
80 0.00 -15100.60704 -15100.60704 203.629 -171.810
81 0.00 -15100.60705 -15100.60705 203.629 -171.812
82 0.00 -15100.60707 -15100.60707 203.629 -171.812
83 0.00 -15100.60691 -15100.60691 203.629 1498.783
84 0.00 -15100.60709 -15100.60709 203.629 -171.810
85 0.00 -15100.60689 -15100.60689 203.629 1498.781
86 0.00 -15100.60704 -15100.60704 203.629 -171.807
87 0.00 -15100.60708 -15100.60708 203.629 -171.811
88 0.00 -15100.60708 -15100.60708 203.629 -171.812
89 0.00 -15100.60707 -15100.60707 203.629 -171.805
90 0.00 -15100.60702 -15100.60702 203.629 1498.782
91 0.00 -15100.60707 -15100.60707 203.629 -171.812
92 0.00 -15100.60695 -15100.60695 203.629 1498.789
93 0.00 -15100.60709 -15100.60709 203.629 -171.809
94 0.00 -15100.60706 -15100.60706 203.629 1498.779
95 0.00 -15100.60709 -15100.60709 203.629 -171.805
96 0.00 -15100.60709 -15100.60709 203.629 -171.810
97 0.00 -15100.60707 -15100.60707 203.629 -171.813
98 0.00 -15100.60707 -15100.60707 203.629 -171.811
99 0.00 -15100.60709 -15100.60709 203.629 1498.780
100 0.00 -15100.60709 -15100.60709 203.629 -171.812
