[CPMD-list] EHAM decreases in NVE MD
liu liuxiandong
xiandongliu at gmail.com
Wed Apr 11 11:52:23 CEST 2007
Dear all,
I performed NVE CP MD to a mineral phase. I have optimized the wavefunctions
to 1.0d-6 and then set the following in the input file,
TEMPCONTROL IONS
400.0 30.0
But I find the 400.0 K is the lower limit during the MD run and the EHAM
decreases.
I guess that the decreasing EHAM was because some hydroxyl groups in the
input stucture are a little far away from the equilibrium positions. Then ,
is this output result normal ? And is there some quicker way to attain the
EHAM conservation ? Thanks so much.
The following is part of the output.
NFI EKINC TEMPP EKS ECLASSIC
EHAM DIS TCPU
1 0.00108 387.0 -849.81895 -849.67005 -849.66897
0.488E-05 15.66
2 0.00913 400.0 -849.81561 -849.66172 -849.65259
0.190E-04 15.65
3 0.02005 374.5 -849.81697 -849.67288 -849.65282
0.433E-04 15.62
4 0.02715 400.0 -849.82005 -849.66616 -849.63901
0.769E-04 15.68
5 0.02971 400.5 -849.82281 -849.66872 -849.63901
0.122E-03 15.62
6 0.02944 407.2 -849.82512 -849.66845 -849.63901
0.179E-03 15.65
7 0.02754 417.6 -849.82719 -849.66652 -849.63898
0.247E-03 15.65
8 0.02516 429.6 -849.82942 -849.66413 -849.63897
0.327E-03 15.62
9 0.02334 400.0 -849.83199 -849.67809 -849.65475
0.421E-03 15.62
10 0.02215 410.2 -849.83471 -849.67690 -849.65475
0.523E-03 15.61
11 0.02143 419.9 -849.83777 -849.67620 -849.65477
0.638E-03 15.68
12 0.02135 428.5 -849.84099 -849.67612 -849.65477
0.767E-03 15.66
13 0.02190 400.0 -849.84431 -849.69041 -849.66852
0.910E-03 15.68
14 0.02250 406.9 -849.84758 -849.69101 -849.66851
0.106E-02 15.63
15 0.02286 414.7 -849.85091 -849.69137 -849.66851
0.123E-02 15.69
16 0.02323 422.5 -849.85430 -849.69175 -849.66852
0.141E-02 15.60
17 0.02368 400.0 -849.85774 -849.70384 -849.68016
0.160E-02 15.64
18 0.02394 408.3 -849.86118 -849.70410 -849.68017
0.181E-02 15.64
19 0.02386 417.5 -849.86467 -849.70402 -849.68016
0.203E-02 15.66
20 0.02374 427.1 -849.86821 -849.70390 -849.68017
0.227E-02 15.64
21 0.02370 400.0 -849.87178 -849.71788 -849.69418
0.253E-02 15.66
22 0.02350 409.5 -849.87522 -849.71768 -849.69418
0.279E-02 15.65
23 0.02311 419.6 -849.87872 -849.71729 -849.69418
0.307E-02 15.65
24 0.02287 429.5 -849.88231 -849.71705 -849.69418
0.337E-02 15.67
25 0.02295 400.0 -849.88594 -849.73204 -849.70909
0.369E-02 15.63
26 0.02295 408.9 -849.88937 -849.73205 -849.70910
0.402E-02 15.67
27 0.02267 418.4 -849.89273 -849.73176 -849.70909
0.436E-02 15.62
28 0.02246 427.5 -849.89604 -849.73156 -849.70909
0.472E-02 15.63
29 0.02259 400.0 -849.89933 -849.74543 -849.72284
0.509E-02 15.66
30 0.02276 407.8 -849.90250 -849.74561 -849.72285
0.547E-02 15.64
31 0.02274 416.0 -849.90565 -849.74559 -849.72285
0.587E-02 15.65
32 0.02282 423.8 -849.90875 -849.74567 -849.72285
0.628E-02 15.74
33 0.02313 400.0 -849.91172 -849.75782 -849.73469
0.672E-02 15.71
34 0.02333 406.7 -849.91449 -849.75802 -849.73469
0.715E-02 15.63
35 0.02326 413.9 -849.91718 -849.75795 -849.73469
0.760E-02 15.66
36 0.02326 420.8 -849.91983 -849.75794 -849.73468
0.806E-02 15.63
37 0.02352 427.0 -849.92248 -849.75822 -849.73469
0.854E-02 15.68
38 0.02394 400.0 -849.92506 -849.77116 -849.74722
0.903E-02 15.67
39 0.02420 405.8 -849.92755 -849.77142 -849.74722
0.952E-02 15.63
40 0.02415 412.3 -849.93000 -849.77137 -849.74723
0.100E-01 15.68
41 0.02407 418.6 -849.93235 -849.77129 -849.74722
0.105E-01 15.65
42 0.02422 424.4 -849.93470 -849.77143 -849.74721
0.111E-01 15.62
43 0.02466 429.6 -849.93717 -849.77187 -849.74721
0.116E-01 15.61
44 0.02524 400.0 -849.93972 -849.78583 -849.76059
0.121E-01 15.64
45 0.02545 405.7 -849.94211 -849.78603 -849.76058
0.127E-01 15.69
46 0.02524 412.5 -849.94453 -849.78581 -849.76057
0.132E-01 15.62
47 0.02508 419.6 -849.94708 -849.78565 -849.76057
0.138E-01 15.62
48 0.02518 426.2 -849.94974 -849.78575 -849.76057
0.143E-01 15.65
49 0.02546 400.0 -849.95251 -849.79861 -849.77315
0.149E-01 15.66
50 0.02555 407.0 -849.95528 -849.79870 -849.77315
0.154E-01 15.68
51 0.02533 415.1 -849.95818 -849.79848 -849.77315
0.160E-01 15.67
52 0.02520 423.3 -849.96122 -849.79835 -849.77315
0.165E-01 15.63
53 0.02534 400.0 -849.96439 -849.81049 -849.78515
0.171E-01 15.62
54 0.02544 408.1 -849.96760 -849.81059 -849.78515
0.176E-01 15.74
55 0.02533 417.1 -849.97097 -849.81048 -849.78515
0.182E-01 15.62
56 0.02532 426.3 -849.97449 -849.81047 -849.78515
0.188E-01 15.69
57 0.02557 400.0 -849.97817 -849.82427 -849.79870
0.193E-01 15.64
58 0.02569 409.2 -849.98183 -849.82439 -849.79870
0.199E-01 15.67
59 0.02550 419.7 -849.98566 -849.82420 -849.79870
0.205E-01 15.67
60 0.02538 400.0 -849.98963 -849.83573 -849.81036
0.210E-01 15.70
61 0.02526 410.5 -849.99356 -849.83561 -849.81035
0.216E-01 15.68
62 0.02508 421.6 -849.99766 -849.83544 -849.81036
0.222E-01 15.62
63 0.02501 400.0 -850.00180 -849.84791 -849.82290
0.227E-01 15.67
64 0.02490 410.6 -850.00578 -849.84778 -849.82288
0.233E-01 15.63
65 0.02475 421.7 -850.00989 -849.84763 -849.82288
0.239E-01 15.69
66 0.02486 400.0 -850.01416 -849.86026 -849.83540
0.245E-01 15.64
67 0.02495 410.4 -850.01824 -849.86036 -849.83540
0.251E-01 15.70
68 0.02482 421.1 -850.02223 -849.86021 -849.83539
0.257E-01 15.70
69 0.02483 400.0 -850.02625 -849.87235 -849.84752
0.263E-01 15.64
70 0.02491 409.9 -850.03015 -849.87243 -849.84752
0.270E-01 15.67
71 0.02487 420.2 -850.03406 -849.87239 -849.84752
0.276E-01 15.60
72 0.02493 400.0 -850.03793 -849.88403 -849.85910
0.283E-01 15.63
73 0.02489 409.4 -850.04151 -849.88398 -849.85909
0.289E-01 15.65
74 0.02474 419.0 -850.04505 -849.88383 -849.85909
0.296E-01 15.63
75 0.02471 428.1 -850.04852 -849.88380 -849.85910
0.303E-01 15.71
76 0.02488 400.0 -850.05186 -849.89796 -849.87308
0.310E-01 15.60
77 0.02494 408.0 -850.05498 -849.89801 -849.87307
0.317E-01 15.65
78 0.02473 416.5 -850.05808 -849.89781 -849.87308
0.325E-01 15.63
79 0.02458 424.7 -850.06105 -849.89766 -849.87308
0.333E-01 15.64
80 0.02468 400.0 -850.06389 -849.90999 -849.88532
0.340E-01 15.66
81 0.02470 406.7 -850.06650 -849.91001 -849.88531
0.348E-01 15.64
82 0.02447 413.8 -850.06899 -849.90977 -849.88531
0.356E-01 15.72
83 0.02440 420.5 -850.07148 -849.90971 -849.88531
0.365E-01 15.68
84 0.02457 426.3 -850.07389 -849.90989 -849.88531
0.374E-01 15.66
85 0.02487 400.0 -850.07616 -849.92227 -849.89740
0.382E-01 15.67
86 0.02490 405.3 -850.07823 -849.92229 -849.89739
0.391E-01 15.58
87 0.02461 411.2 -850.08021 -849.92200 -849.89739
0.400E-01 15.67
88 0.02444 416.8 -850.08218 -849.92183 -849.89739
0.410E-01 15.63
89 0.02450 421.6 -850.08411 -849.92190 -849.89740
0.419E-01 15.69
90 0.02471 425.8 -850.08592 -849.92210 -849.89739
0.429E-01 15.65
91 0.02498 429.6 -850.08767 -849.92238 -849.89739
0.439E-01 15.68
92 0.02530 400.0 -850.08939 -849.93549 -849.91019
0.450E-01 15.68
93 0.02533 404.1 -850.09100 -849.93551 -849.91019
0.460E-01 15.63
94 0.02499 409.1 -850.09258 -849.93517 -849.91018
0.470E-01 15.67
95 0.02471 414.1 -850.09420 -849.93489 -849.91019
0.481E-01 15.65
96 0.02464 418.3 -850.09579 -849.93484 -849.91019
0.492E-01 15.69
97 0.02470 422.1 -850.09728 -849.93489 -849.91018
0.503E-01 15.66
98 0.02488 425.5 -850.09878 -849.93507 -849.91018
0.514E-01 15.70
99 0.02516 428.8 -850.10032 -849.93534 -849.91018
0.526E-01 15.68
100 0.02547 400.0 -850.10189 -849.94800 -849.92253
0.537E-01 15.65
101 0.02548 403.9 -850.10339 -849.94800 -849.92252
0.549E-01 15.69
102 0.02510 408.8 -850.10489 -849.94762 -849.92252
0.561E-01 15.64
103 0.02478 413.6 -850.10643 -849.94729 -849.92252
0.573E-01 15.76
104 0.02473 417.9 -850.10803 -849.94726 -849.92253
0.585E-01 15.58
105 0.02486 421.7 -850.10963 -849.94738 -849.92252
0.597E-01 15.60
106 0.02511 425.3 -850.11128 -849.94763 -849.92252
0.610E-01 15.70
107 0.02542 428.9 -850.11297 -849.94794 -849.92252
0.622E-01 15.53
108 0.02575 400.0 -850.11473 -849.96083 -849.93509
0.635E-01 15.66
109 0.02576 404.5 -850.11647 -849.96084 -849.93509
0.647E-01 15.70
110 0.02534 410.1 -850.11821 -849.96042 -849.93508
0.660E-01 15.64
111 0.02494 415.8 -850.11998 -849.96002 -849.93508
0.673E-01 15.61
112 0.02481 420.8 -850.12181 -849.95989 -849.93508
0.686E-01 15.61
113 0.02497 425.4 -850.12373 -849.96005 -849.93509
0.699E-01 15.63
114 0.02526 429.7 -850.12568 -849.96034 -849.93508
0.712E-01 15.67
115 0.02559 400.0 -850.12766 -849.97377 -849.94818
0.726E-01 15.68
116 0.02561 405.0 -850.12959 -849.97378 -849.94817
0.739E-01 15.67
117 0.02521 411.1 -850.13154 -849.97338 -849.94817
0.752E-01 15.65
118 0.02484 417.2 -850.13353 -849.97301 -849.94817
0.766E-01 15.74
119 0.02475 422.7 -850.13557 -849.97292 -849.94817
0.779E-01 15.62
120 0.02491 427.7 -850.13765 -849.97309 -849.94818
0.793E-01 15.68
121 0.02520 400.0 -850.13976 -849.98586 -849.96067
0.807E-01 15.67
122 0.02524 405.2 -850.14181 -849.98591 -849.96067
0.820E-01 15.69
123 0.02494 411.4 -850.14387 -849.98561 -849.96067
0.834E-01 15.63
124 0.02464 417.5 -850.14594 -849.98531 -849.96067
0.847E-01 15.64
125 0.02460 423.0 -850.14802 -849.98527 -849.96067
0.861E-01 15.67
126 0.02479 428.0 -850.15014 -849.98546 -849.96067
0.875E-01 15.67
127 0.02506 400.0 -850.15222 -849.99832 -849.97326
0.889E-01 15.65
128 0.02508 405.1 -850.15419 -849.99833 -849.97325
0.903E-01 15.67
129 0.02481 411.0 -850.15620 -849.99807 -849.97325
0.917E-01 15.60
130 0.02457 416.8 -850.15820 -849.99783 -849.97326
0.931E-01 15.58
131 0.02453 422.0 -850.16015 -849.99779 -849.97325
0.945E-01 15.70
132 0.02470 426.6 -850.16208 -849.99795 -849.97326
0.959E-01 15.68
133 0.02494 400.0 -850.16397 -850.01007 -849.98513
0.974E-01 15.65
134 0.02496 404.6 -850.16575 -850.01008 -849.98513
0.988E-01 15.64
135 0.02463 409.9 -850.16746 -850.00975 -849.98512
0.100E+00 15.59
136 0.02434 415.1 -850.16915 -850.00946 -849.98512
0.102E+00 15.66
137 0.02430 419.5 -850.17083 -850.00943 -849.98513
0.103E+00 15.58
138 0.02443 423.4 -850.17244 -850.00956 -849.98512
0.105E+00 15.63
139 0.02464 426.8 -850.17400 -850.00977 -849.98513
0.106E+00 15.65
140 0.02484 400.0 -850.17544 -850.02154 -849.99670
0.108E+00 15.59
141 0.02480 403.6 -850.17677 -850.02149 -849.99670
0.109E+00 15.58
142 0.02447 407.8 -850.17809 -850.02117 -849.99670
0.110E+00 15.61
143 0.02417 411.9 -850.17933 -850.02087 -849.99670
0.112E+00 15.59
144 0.02410 415.2 -850.18053 -850.02080 -849.99670
0.113E+00 15.59
145 0.02416 417.9 -850.18163 -850.02086 -849.99670
0.115E+00 15.62
146 0.02429 420.2 -850.18266 -850.02100 -849.99670
0.117E+00 15.64
147 0.02445 422.3 -850.18361 -850.02115 -849.99670
0.118E+00 15.67
148 0.02461 424.1 -850.18447 -850.02131 -849.99670
0.120E+00 15.62
149 0.02477 425.8 -850.18530 -850.02147 -849.99670
0.121E+00 15.66
150 0.02490 427.5 -850.18606 -850.02160 -849.99670
0.123E+00 15.66
151 0.02499 429.0 -850.18675 -850.02169 -849.99670
0.124E+00 15.65
152 0.02504 400.0 -850.18736 -850.03347 -850.00843
0.126E+00 15.64
153 0.02479 401.9 -850.18786 -850.03322 -850.00842
0.128E+00 15.68
154 0.02427 404.5 -850.18834 -850.03270 -850.00842
0.129E+00 15.60
155 0.02383 406.9 -850.18881 -850.03226 -850.00843
0.131E+00 15.67
156 0.02362 408.5 -850.18920 -850.03205 -850.00843
0.132E+00 15.65
157 0.02361 409.4 -850.18956 -850.03204 -850.00843
0.134E+00 15.59
158 0.02370 410.0 -850.18988 -850.03213 -850.00842
0.136E+00 15.57
159 0.02384 410.4 -850.19018 -850.03226 -850.00843
0.137E+00 15.69
160 0.02397 410.8 -850.19045 -850.03239 -850.00842
0.139E+00 15.63
161 0.02408 411.2 -850.19071 -850.03251 -850.00843
0.141E+00 15.63
162 0.02415 411.7 -850.19096 -850.03258 -850.00842
0.143E+00 15.62
163 0.02420 412.2 -850.19122 -850.03263 -850.00842
0.144E+00 15.67
164 0.02425 412.8 -850.19150 -850.03267 -850.00843
0.146E+00 15.66
165 0.02426 413.5 -850.19178 -850.03268 -850.00842
0.148E+00 15.70
166 0.02426 414.2 -850.19204 -850.03268 -850.00842
0.150E+00 15.64
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