[CPMD-list] EHAM always increases
liu liuxiandong
xiandongliu at gmail.com
Tue Jul 3 17:00:27 CEST 2007
Dear CPMD users,
I optimized an interface system with the geometry convergence of 2.0D-4 and
then optimized the wavefunction to 1.0D-7. Then, I performed a CPMD
simulation. However, the EHAM does not keep constant but always
increases.Some output is as follows. It seems that when the EHAM increases
as the TEMP jumps from ~250 to ~300. Could you give some comment on this ?
Xiandong Liu
NFI EKINC TEMPP EKS ECLASSIC EHAM
DIS TCPU
1 0.00006 296.2 -654.90500 -654.80090 -654.80084
0.219E-05 37.51
2 0.00088 285.6 -654.90196 -654.80158 -654.80070
0.870E-05 37.22
3 0.00347 270.9 -654.89932 -654.80409 -654.80062
0.194E-04 37.22
4 0.00794 255.3 -654.89831 -654.80858 -654.80064
0.339E-04 37.32
5 0.01317 300.0 -654.89871 -654.79326 -654.78008
0.522E-04 37.52
6 0.01782 287.8 -654.89911 -654.79795 -654.78013
0.768E-04 37.19
7 0.02105 279.4 -654.89940 -654.80120 -654.78014
0.106E-03 37.34
8 0.02262 274.8 -654.89934 -654.80275 -654.78013
0.139E-03 37.42
9 0.02284 273.5 -654.89911 -654.80296 -654.78012
0.176E-03 37.80
10 0.02223 274.7 -654.89889 -654.80235 -654.78012
0.218E-03 37.69
11 0.02120 277.1 -654.89872 -654.80133 -654.78012
0.264E-03 37.76
12 0.02001 279.8 -654.89849 -654.80014 -654.78013
0.313E-03 37.36
13 0.01886 281.9 -654.89808 -654.79899 -654.78013
0.367E-03 37.32
14 0.01795 283.0 -654.89754 -654.79807 -654.78012
0.425E-03 37.21
15 0.01741 283.0 -654.89699 -654.79752 -654.78011
0.487E-03 37.39
16 0.01726 282.1 -654.89655 -654.79737 -654.78011
0.553E-03 37.59
17 0.01736 280.8 -654.89619 -654.79748 -654.78012
0.623E-03 37.54
18 0.01752 279.4 -654.89585 -654.79764 -654.78012
0.696E-03 37.39
19 0.01755 278.2 -654.89546 -654.79767 -654.78012
0.773E-03 37.28
20 0.01742 277.3 -654.89500 -654.79754 -654.78012
0.853E-03 37.15
21 0.01717 276.6 -654.89451 -654.79729 -654.78012
0.937E-03 37.17
22 0.01689 276.0 -654.89402 -654.79701 -654.78012
0.103E-02 37.24
23 0.01665 275.3 -654.89353 -654.79677 -654.78012
0.112E-02 37.18
24 0.01650 274.2 -654.89301 -654.79663 -654.78012
0.121E-02 37.47
25 0.01646 272.7 -654.89245 -654.79658 -654.78012
0.131E-02 37.24
26 0.01652 270.8 -654.89184 -654.79664 -654.78012
0.141E-02 37.29
27 0.01667 268.6 -654.89121 -654.79679 -654.78012
0.151E-02 37.50
28 0.01686 266.3 -654.89058 -654.79698 -654.78012
0.162E-02 37.65
29 0.01703 264.0 -654.88996 -654.79715 -654.78012
0.173E-02 37.44
30 0.01712 262.0 -654.88933 -654.79724 -654.78012
0.184E-02 37.64
31 0.01708 260.3 -654.88869 -654.79720 -654.78012
0.196E-02 37.66
32 0.01691 258.9 -654.88804 -654.79703 -654.78012
0.208E-02 37.62
33 0.01663 257.8 -654.88737 -654.79675 -654.78012
0.220E-02 37.37
34 0.01627 256.9 -654.88670 -654.79639 -654.78012
0.232E-02 37.20
35 0.01590 256.1 -654.88604 -654.79602 -654.78012
0.245E-02 37.53
36 0.01554 255.2 -654.88538 -654.79566 -654.78012
0.257E-02 37.39
37 0.01523 254.2 -654.88472 -654.79535 -654.78012
0.270E-02 37.50
38 0.01499 253.1 -654.88407 -654.79510 -654.78012
0.284E-02 37.81
39 0.01480 251.8 -654.88343 -654.79492 -654.78012
0.297E-02 37.66
40 0.01467 250.5 -654.88282 -654.79478 -654.78012
0.311E-02 37.74
41 0.01456 300.0 -654.88223 -654.77678 -654.76222
0.325E-02 37.49
42 0.01457 298.2 -654.88160 -654.77679 -654.76222
0.340E-02 37.46
43 0.01476 295.9 -654.88099 -654.77698 -654.76222
0.356E-02 37.77
44 0.01508 293.3 -654.88040 -654.77729 -654.76222
0.372E-02 37.21
45 0.01544 290.7 -654.87983 -654.77765 -654.76222
0.389E-02 37.10
46 0.01577 288.2 -654.87928 -654.77798 -654.76222
0.405E-02 37.42
47 0.01601 286.0 -654.87874 -654.77822 -654.76222
0.422E-02 37.44
48 0.01613 284.1 -654.87820 -654.77835 -654.76222
0.439E-02 37.58
49 0.01615 282.5 -654.87766 -654.77837 -654.76222
0.456E-02 37.44
50 0.01608 281.2 -654.87713 -654.77830 -654.76222
0.473E-02 37.37
51 0.01596 280.0 -654.87660 -654.77818 -654.76222
0.491E-02 37.39
52 0.01584 278.9 -654.87608 -654.77805 -654.76222
0.508E-02 37.47
53 0.01573 277.8 -654.87558 -654.77795 -654.76222
0.526E-02 37.80
54 0.01567 276.6 -654.87509 -654.77788 -654.76222
0.544E-02 37.71
55 0.01564 275.3 -654.87462 -654.77785 -654.76222
0.563E-02 37.42
56 0.01563 274.0 -654.87416 -654.77785 -654.76222
0.581E-02 37.45
57 0.01564 272.7 -654.87370 -654.77786 -654.76222
0.600E-02 37.51
58 0.01564 271.4 -654.87324 -654.77786 -654.76222
0.619E-02 37.50
59 0.01562 270.1 -654.87278 -654.77784 -654.76222
0.638E-02 37.50
60 0.01559 268.8 -654.87230 -654.77781 -654.76222
0.657E-02 37.18
61 0.01555 267.6 -654.87183 -654.77776 -654.76222
0.677E-02 37.81
62 0.01550 266.4 -654.87135 -654.77771 -654.76222
0.696E-02 37.20
63 0.01545 265.2 -654.87088 -654.77767 -654.76222
0.716E-02 37.69
64 0.01542 263.9 -654.87041 -654.77764 -654.76222
0.736E-02 37.76
65 0.01540 262.7 -654.86995 -654.77762 -654.76222
0.756E-02 37.54
66 0.01541 261.4 -654.86949 -654.77763 -654.76222
0.776E-02 37.53
67 0.01543 260.0 -654.86905 -654.77765 -654.76222
0.797E-02 37.23
68 0.01547 258.7 -654.86861 -654.77768 -654.76222
0.817E-02 37.42
69 0.01551 257.3 -654.86817 -654.77772 -654.76222
0.838E-02 37.43
70 0.01554 256.0 -654.86773 -654.77776 -654.76222
0.859E-02 37.60
71 0.01556 254.6 -654.86728 -654.77778 -654.76222
0.880E-02 37.58
72 0.01558 253.3 -654.86683 -654.77779 -654.76222
0.901E-02 37.81
73 0.01557 252.0 -654.86638 -654.77779 -654.76222
0.923E-02 37.31
74 0.01555 250.7 -654.86590 -654.77777 -654.76222
0.944E-02 37.80
75 0.01552 300.0 -654.86542 -654.75997 -654.74445
0.966E-02 37.61
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