/usr/share/gdis/models/baso4-011.mvnout is in gdis-data 0.90-5build1.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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MARVIN'S Program
Version 1.90a
Compiled on 04/02/01 at 16:03:25
Minimization And Relaxation of Vacancies
and Interstitials Near Surfaces Program
David Gay and Andrew Rohl
The Royal Institution of Great Britain
1991 - 1992
Run started on Mon Apr 02 at 20:41:34
Executing on localhost under Darwin
****************************************************
MARVIN reading file baso4-011.mvn
Reading keyword...
title surface build exclude cell basis miller shift region bulk-energy output
element buckingham buckingham morse three-body accuracy
*** Mon Apr 02 20:41:34 ***
elapsed time for input = 0.03 total = 0.03
*** Mon Apr 02 20:41:34 ***
elapsed time for building molecules = 0.00 total = 0.03
TITLE
The (011) surface of barite
ION DATA
----------------------------------------------------------------------
Ion Type Charge Atomic Mass Covalent Van der Waals
Number Radius Radius
----------------------------------------------------------------------
Ba core 2.0000 56 137.3270 1.34 2.00
S core 1.3600 16 32.0660 1.02 1.80
O core -0.8400 8 15.9990 0.68 1.40
----------------------------------------------------------------------
TWO-BODY POTENTIALS
--------------------------------------------------------------------------------
Ion Type a Ion Type b Potential Parameters Min R Max R
Type (Angstroms)
--------------------------------------------------------------------------------
Molecular mechanics potentials
S core O core Morse 5.0000 1.2000 1.5050
--------------------------------------------------------------------------------
Intermolecular potentials
Ba core O core Buckingham 4223.8400 0.2907 0.0000 0.00 10.00
O core O core Buckingham 103585.0200 0.2000 25.9800 0.00 15.00
--------------------------------------------------------------------------------
THREE-BODY POTENTIALS
--------------------------------------------------------------------------------
Pivot Ion Ion Type Ion Type Parameters Rp-a Rp-b Ra-b
Type a b (Angstroms)
--------------------------------------------------------------------------------
S core O core O core 15.00 109.5
--------------------------------------------------------------------------------
BLOCK A DATA
----------------------------------------------------
Lattice Constant: 1.00000 Angstroms
Lattice Vectors: 8.88846 0.00000 0.00000
0.00000 5.47080 0.00000
0.00000 0.00000 7.14309
Miller Index: 0.00000 1.00000 1.00000
Surface Vectors: 1.00000 0.00000
0.00000 1.00000
Bulk Energy: -181.62126 eV/cell
Region Sizes: 2.00000 8.00000
Maximum Interaction 20.25600
----------------------------------------------------
BLOCK A BASIS
------------------------------------------------------------
No Ion Type Coordinates Molecule
------------------------------------------------------------
1 Ba core 6.11200 1.36770 2.42468 0
2 Ba core 1.66778 1.36770 1.14686 0
3 Ba core 2.77645 4.10310 4.71841 0
4 Ba core 7.22068 4.10310 5.99622 0
centroid 3.93894 4.10310 1.39720 1
5 S core 3.94327 4.10310 1.38552 1
6 O core 5.27280 4.10310 0.82298 1
7 O core 3.77326 2.92684 2.21581 1
8 O core 2.93213 4.10310 0.34590 1
9 O core 3.77326 5.27936 2.21581 1
centroid 9.39374 1.36770 4.96875 2
10 S core 9.38941 1.36770 4.95707 2
11 O core 9.55943 2.54396 5.78735 2
12 O core 10.40055 1.36770 3.91744 2
13 O core 9.55943 0.19144 5.78735 2
14 O core 8.05988 1.36770 4.39452 2
centroid 8.38317 4.10310 2.17434 3
15 S core 8.38750 4.10310 2.18602 3
16 O core 8.21748 5.27936 1.35573 3
17 O core 7.37636 4.10310 3.22564 3
18 O core 9.71703 4.10310 2.74856 3
19 O core 8.21748 2.92684 1.35573 3
centroid 4.94951 1.36770 5.74588 4
20 S core 4.94519 1.36770 5.75756 4
21 O core 5.11520 2.54396 4.92728 4
22 O core 3.61565 1.36770 6.32010 4
23 O core 5.11520 0.19144 4.92728 4
24 O core 5.95632 1.36770 6.79718 4
------------------------------------------------------------
SURFACE DATA
-------------------------------------------------------------------------
Surface Area: 79.97301734 Angstrom^2
Surface Dipole: -0.00001344 -35.98961454 0.00000000
Surface Normal: 0.00000000 0.79390514 0.60804163
Transformation Matrix: 1.00000000 0.00000000 0.00000000
0.00000000 0.60804163 -0.79390514
0.00000000 0.79390514 0.60804163
Surface Vectors: 8.88845500 0.00000000
0.00000000 8.99740364
Reciprocal Vectors: 0.11250549 0.00000000
0.00000000 0.11114317
Shift: -0.41400000
Layer Thickness: 4.34329307
-------------------------------------------------------------------------
*** Mon Apr 02 20:41:34 ***
elapsed time for building lattice = 0.02 total = 0.05
*** Mon Apr 02 20:41:34 ***
elapsed time for building three-body list = 0.03 total = 0.08
BLOCK A REGION 1 (REGION 1A)
---------------------------------------------------------------------
No Ion Type Coordinates Charge
---------------------------------------------------------------------
1 Ba core 2.77645200 1.09334719 -0.76200572 2.0000*
2 Ba core 1.66777500 5.59204940 -0.76200602 2.0000*
3 Ba core 7.22067900 5.74981440 -4.32833346 2.0000*
4 Ba core 6.11200300 1.25111298 -4.32833376 2.0000*
5 Ba core 2.77645200 6.76427909 -5.10529878 2.0000
6 Ba core 1.66777500 2.26557767 -5.10529909 2.0000
7 Ba core 7.22067900 2.42334267 -8.67162652 2.0000
8 Ba core 6.11200300 6.92204488 -8.67162683 2.0000
9 S core 4.94518500 7.60252287 -2.30180153 1.3600*
10 S core 8.38749700 3.10382145 -2.30180183 1.3600*
11 S core 0.50095700 8.23804235 -2.78853764 1.3600*
12 S core 3.94327000 3.73934093 -2.78853795 1.3600*
13 S core 4.94518500 4.27605114 -6.64509460 1.3600
14 S core 8.38749700 8.77475336 -6.64509490 1.3600
15 S core 0.50095700 4.91157062 -7.13183071 1.3600
16 S core 3.94327000 0.41286920 -7.13183101 1.3600
17 O core 3.77325800 3.79538686 -1.34985002 -0.8400*
18 O core 0.67097000 8.29408908 -1.34985033 -0.8400*
19 O core 7.37636100 2.27846020 -1.66966838 -0.8400*
20 O core 5.95632100 6.77716242 -1.66966868 -0.8400*
21 O core 8.21748500 4.47820483 -1.87281143 -0.8400*
22 O core 5.11519700 8.97690704 -1.87281173 -0.8400*
23 O core 9.71702700 2.65721647 -1.95975288 -0.8400*
24 O core 3.61565500 7.15591868 -1.95975318 -0.8400*
25 O core 5.27279900 4.18594512 -3.13058629 -0.8400*
26 O core -0.82857200 8.68464734 -3.13058660 -0.8400*
27 O core 3.77325800 2.36495676 -3.21752774 -0.8400*
28 O core 0.67097000 6.86365898 -3.21752805 -0.8400*
29 O core 2.93213300 4.56470139 -3.42067080 -0.8400*
30 O core 1.51209400 9.06340360 -3.42067110 -0.8400*
31 O core 8.21748500 3.04777473 -3.74048915 -0.8400*
32 O core 5.11519700 7.54647694 -3.74048945 -0.8400*
33 O core 3.77325800 0.46891513 -5.69314309 -0.8400
34 O core 0.67097000 4.96761735 -5.69314339 -0.8400
35 O core 7.37636100 7.94939211 -6.01296144 -0.8400
36 O core 5.95632100 3.45069068 -6.01296175 -0.8400
37 O core 8.21748500 10.14913673 -6.21610450 -0.8400
38 O core 5.11519700 5.65043531 -6.21610480 -0.8400
39 O core 9.71702700 8.32814837 -6.30304595 -0.8400
40 O core 3.61565500 3.82944695 -6.30304625 -0.8400
41 O core 5.27279900 0.85947339 -7.47387936 -0.8400
42 O core -0.82857200 5.35817560 -7.47387967 -0.8400
43 O core 3.77325800 -0.96151497 -7.56082081 -0.8400
44 O core 0.67097000 3.53718724 -7.56082112 -0.8400
45 O core 2.93213300 1.23822965 -7.76396386 -0.8400
46 O core 1.51209400 5.73693187 -7.76396417 -0.8400
47 O core 8.21748500 8.71870663 -8.08378222 -0.8400
48 O core 5.11519700 4.22000521 -8.08378252 -0.8400
---------------------------------------------------------------------
BLOCK A REGION 2 (REGION 2A)
---------------------------------------------------------------------
No Ion Type Coordinates Charge
---------------------------------------------------------------------
1 Ba core 2.77645200 3.43780736 -9.44859185 2.0000
2 Ba core 1.66777500 7.93650957 -9.44859216 2.0000
3 Ba core 7.22067900 8.09427457 -13.01491959 2.0000
4 Ba core 6.11200300 3.59557315 -13.01491990 2.0000
5 Ba core 2.77645200 0.11133562 -13.79188492 2.0000
6 Ba core 1.66777500 4.61003784 -13.79188522 2.0000
7 Ba core 7.22067900 4.76780283 -17.35821266 2.0000
8 Ba core 6.11200300 0.26910141 -17.35821297 2.0000
9 Ba core 2.77645200 5.78226753 -18.13517799 2.0000
10 Ba core 1.66777500 1.28356610 -18.13517829 2.0000
11 Ba core 7.22067900 1.44133110 -21.70150573 2.0000
12 Ba core 6.11200300 5.94003332 -21.70150603 2.0000
13 Ba core 2.77645200 2.45579579 -22.47847106 2.0000
14 Ba core 1.66777500 6.95449801 -22.47847136 2.0000
15 Ba core 7.22067900 7.11226300 -26.04479880 2.0000
16 Ba core 6.11200300 2.61356158 -26.04479910 2.0000
17 Ba core 2.77645200 8.12672769 -26.82176413 2.0000
18 Ba core 1.66777500 3.62802627 -26.82176443 2.0000
19 Ba core 7.22067900 3.78579127 -30.38809187 2.0000
20 Ba core 6.11200300 8.28449348 -30.38809217 2.0000
21 Ba core 2.77645200 4.80025596 -31.16505719 2.0000
22 Ba core 1.66777500 0.30155454 -31.16505750 2.0000
23 Ba core 7.22067900 0.45931954 -34.73138493 2.0000
24 Ba core 6.11200300 4.95802175 -34.73138524 2.0000
25 S core 4.94518500 0.94957941 -10.98838767 1.3600
26 S core 8.38749700 5.44828162 -10.98838797 1.3600
27 S core 0.50095700 1.58509888 -11.47512378 1.3600
28 S core 3.94327000 6.08380110 -11.47512408 1.3600
29 S core 4.94518500 6.62051131 -15.33168074 1.3600
30 S core 8.38749700 2.12180989 -15.33168104 1.3600
31 S core 0.50095700 7.25603079 -15.81841685 1.3600
32 S core 3.94327000 2.75732936 -15.81841715 1.3600
33 S core 4.94518500 3.29403957 -19.67497380 1.3600
34 S core 8.38749700 7.79274179 -19.67497411 1.3600
35 S core 0.50095700 3.92955905 -20.16170991 1.3600
36 S core 3.94327000 8.42826127 -20.16171022 1.3600
37 S core 4.94518500 8.96497148 -24.01826687 1.3600
38 S core 8.38749700 4.46627006 -24.01826718 1.3600
39 S core 0.50095700 0.60308732 -24.50500298 1.3600
40 S core 3.94327000 5.10178953 -24.50500329 1.3600
41 S core 4.94518500 5.63849974 -28.36155994 1.3600
42 S core 8.38749700 1.13979832 -28.36156024 1.3600
43 S core 0.50095700 6.27401922 -28.84829605 1.3600
44 S core 3.94327000 1.77531780 -28.84829636 1.3600
45 S core 4.94518500 2.31202801 -32.70485301 1.3600
46 S core 8.38749700 6.81073022 -32.70485331 1.3600
47 S core 0.50095700 2.94754749 -33.19158912 1.3600
48 S core 3.94327000 7.44624970 -33.19158942 1.3600
49 O core 3.77325800 6.13984703 -10.03643616 -0.8400
50 O core 0.67097000 1.64114561 -10.03643646 -0.8400
51 O core 7.37636100 4.62292037 -10.35625451 -0.8400
52 O core 5.95632100 0.12421895 -10.35625482 -0.8400
53 O core 8.21748500 6.82266500 -10.55939757 -0.8400
54 O core 5.11519700 2.32396358 -10.55939787 -0.8400
55 O core 9.71702700 5.00167664 -10.64633901 -0.8400
56 O core 3.61565500 0.50297521 -10.64633932 -0.8400
57 O core 5.27279900 6.53040529 -11.81717243 -0.8400
58 O core -0.82857200 2.03170387 -11.81717273 -0.8400
59 O core 3.77325800 4.70941693 -11.90411388 -0.8400
60 O core 0.67097000 0.21071551 -11.90411418 -0.8400
61 O core 2.93213300 6.90916156 -12.10725693 -0.8400
62 O core 1.51209400 2.41046013 -12.10725724 -0.8400
63 O core 8.21748500 5.39223489 -12.42707529 -0.8400
64 O core 5.11519700 0.89353347 -12.42707559 -0.8400
65 O core 3.77325800 2.81337530 -14.37972923 -0.8400
66 O core 0.67097000 7.31207751 -14.37972953 -0.8400
67 O core 7.37636100 1.29644864 -14.69954758 -0.8400
68 O core 5.95632100 5.79515085 -14.69954788 -0.8400
69 O core 8.21748500 3.49619326 -14.90269063 -0.8400
70 O core 5.11519700 7.99489548 -14.90269094 -0.8400
71 O core 9.71702700 1.67520490 -14.98963208 -0.8400
72 O core 3.61565500 6.17390712 -14.98963239 -0.8400
73 O core 5.27279900 3.20393356 -16.16046550 -0.8400
74 O core -0.82857200 7.70263577 -16.16046580 -0.8400
75 O core 3.77325800 1.38294520 -16.24740695 -0.8400
76 O core 0.67097000 5.88164741 -16.24740725 -0.8400
77 O core 2.93213300 3.58268982 -16.45055000 -0.8400
78 O core 1.51209400 8.08139204 -16.45055031 -0.8400
79 O core 8.21748500 2.06576316 -16.77036836 -0.8400
80 O core 5.11519700 6.56446537 -16.77036866 -0.8400
81 O core 3.77325800 8.48430720 -18.72302229 -0.8400
82 O core 0.67097000 3.98560578 -18.72302260 -0.8400
83 O core 7.37636100 6.96738054 -19.04284065 -0.8400
84 O core 5.95632100 2.46867912 -19.04284095 -0.8400
85 O core 8.21748500 9.16712516 -19.24598370 -0.8400
86 O core 5.11519700 4.66842374 -19.24598401 -0.8400
87 O core 9.71702700 7.34613680 -19.33292515 -0.8400
88 O core 3.61565500 2.84743538 -19.33292546 -0.8400
89 O core 5.27279900 8.87486546 -20.50375857 -0.8400
90 O core -0.82857200 4.37616404 -20.50375887 -0.8400
91 O core 3.77325800 7.05387710 -20.59070002 -0.8400
92 O core 0.67097000 2.55517568 -20.59070032 -0.8400
93 O core 2.93213300 9.25362172 -20.79384307 -0.8400
94 O core 1.51209400 4.75492030 -20.79384337 -0.8400
95 O core 8.21748500 7.73669506 -21.11366142 -0.8400
96 O core 5.11519700 3.23799364 -21.11366173 -0.8400
97 O core 3.77325800 5.15783547 -23.06631536 -0.8400
98 O core 0.67097000 0.65913405 -23.06631567 -0.8400
99 O core 7.37636100 3.64090881 -23.38613372 -0.8400
100 O core 5.95632100 8.13961102 -23.38613402 -0.8400
101 O core 8.21748500 5.84065343 -23.58927677 -0.8400
102 O core 5.11519700 10.33935565 -23.58927707 -0.8400
103 O core 9.71702700 4.01966507 -23.67621822 -0.8400
104 O core 3.61565500 8.51836729 -23.67621852 -0.8400
105 O core 5.27279900 5.54839373 -24.84705164 -0.8400
106 O core -0.82857200 1.04969230 -24.84705194 -0.8400
107 O core 3.77325800 3.72740536 -24.93399308 -0.8400
108 O core 0.67097000 -0.77129606 -24.93399339 -0.8400
109 O core 2.93213300 5.92714999 -25.13713614 -0.8400
110 O core 1.51209400 1.42844857 -25.13713644 -0.8400
111 O core 8.21748500 4.41022333 -25.45695449 -0.8400
112 O core 5.11519700 8.90892554 -25.45695480 -0.8400
113 O core 3.77325800 1.83136373 -27.40960843 -0.8400
114 O core 0.67097000 6.33006595 -27.40960874 -0.8400
115 O core 7.37636100 0.31443707 -27.72942679 -0.8400
116 O core 5.95632100 4.81313929 -27.72942709 -0.8400
117 O core 8.21748500 2.51418170 -27.93256984 -0.8400
118 O core 5.11519700 7.01288391 -27.93257014 -0.8400
119 O core 9.71702700 0.69319334 -28.01951129 -0.8400
120 O core 3.61565500 5.19189555 -28.01951159 -0.8400
121 O core 5.27279900 2.22192199 -29.19034470 -0.8400
122 O core -0.82857200 6.72062421 -29.19034501 -0.8400
123 O core 3.77325800 0.40093363 -29.27728615 -0.8400
124 O core 0.67097000 4.89963585 -29.27728646 -0.8400
125 O core 2.93213300 2.60067826 -29.48042921 -0.8400
126 O core 1.51209400 7.09938047 -29.48042951 -0.8400
127 O core 8.21748500 1.08375159 -29.80024756 -0.8400
128 O core 5.11519700 5.58245381 -29.80024786 -0.8400
129 O core 3.77325800 7.50229564 -31.75290150 -0.8400
130 O core 0.67097000 3.00359421 -31.75290180 -0.8400
131 O core 7.37636100 5.98536897 -32.07271985 -0.8400
132 O core 5.95632100 1.48666755 -32.07272016 -0.8400
133 O core 8.21748500 8.18511360 -32.27586291 -0.8400
134 O core 5.11519700 3.68641218 -32.27586321 -0.8400
135 O core 9.71702700 6.36412524 -32.36280436 -0.8400
136 O core 3.61565500 1.86542382 -32.36280466 -0.8400
137 O core 5.27279900 7.89285389 -33.53363777 -0.8400
138 O core -0.82857200 3.39415247 -33.53363808 -0.8400
139 O core 3.77325800 6.07186553 -33.62057922 -0.8400
140 O core 0.67097000 1.57316411 -33.62057953 -0.8400
141 O core 2.93213300 8.27161016 -33.82372227 -0.8400
142 O core 1.51209400 3.77290874 -33.82372258 -0.8400
143 O core 8.21748500 6.75468350 -34.14354063 -0.8400
144 O core 5.11519700 2.25598208 -34.14354093 -0.8400
---------------------------------------------------------------------
BLOCK A REGION 1 (REGION 1A)
----------------------------------------------------------------------
Ion Type Gradients
----------------------------------------------------------------------
1 Ba core -3.44320393e-02 1.88856428e-03 2.21157506e-01
2 Ba core 3.44318721e-02 1.88881504e-03 2.21157276e-01
3 Ba core 3.00550002e-02 2.73150707e-03 -4.38971379e-02
4 Ba core -3.00549201e-02 2.73207164e-03 -4.38975143e-02
5 Ba core -1.16868627e-02 1.67528138e-03 2.75638938e-02
6 Ba core 1.16865934e-02 1.67582478e-03 2.75634945e-02
7 Ba core 9.25424013e-04 5.15028115e-05 -2.25104332e-03
8 Ba core -9.25359194e-04 5.20410309e-05 -2.25145699e-03
9 S core -1.40218200e-01 1.41745677e-02 1.68327765e-02
10 S core 1.40218180e-01 1.41781127e-02 1.68301190e-02
11 S core 1.08392936e-01 -2.64024163e-02 1.65607708e-02
12 S core -1.08394781e-01 -2.63988908e-02 1.65581014e-02
13 S core -6.35816047e-03 -2.64424097e-04 -3.37180042e-03
14 S core 6.35816258e-03 -2.60845839e-04 -3.37453896e-03
15 S core 4.44426179e-03 -2.66605675e-05 2.26442627e-03
16 S core -4.44611949e-03 -2.31136803e-05 2.26171095e-03
17 O core 1.11447944e-01 2.95061316e-02 -9.24097438e-02
18 O core -1.11447080e-01 2.95069560e-02 -9.24104636e-02
19 O core -4.88151834e-02 -8.39691945e-03 -1.94543970e-02
20 O core 4.88149873e-02 -8.39592397e-03 -1.94550328e-02
21 O core -1.04901480e-01 -1.09682243e-02 -4.13801927e-02
22 O core 1.04901437e-01 -1.09671264e-02 -4.13808115e-02
23 O core -6.96156106e-02 -2.08632386e-02 -8.25635960e-02
24 O core 6.96156946e-02 -2.08622490e-02 -8.25642384e-02
25 O core 4.26385184e-02 9.57163668e-03 4.55007871e-02
26 O core -4.26385199e-02 9.57287126e-03 4.54998297e-02
27 O core 3.65194082e-02 9.94187548e-03 -2.71771179e-02
28 O core -3.65184455e-02 9.94296096e-03 -2.71777483e-02
29 O core 2.60604178e-02 5.70284151e-04 -2.85899236e-02
30 O core -2.60600180e-02 5.70959092e-04 -2.85904375e-02
31 O core -3.13568791e-02 -3.65608107e-03 8.36401393e-03
32 O core 3.13568284e-02 -3.65508733e-03 8.36309625e-03
33 O core 6.85745202e-03 6.25461478e-05 -4.99863175e-03
34 O core -6.85650146e-03 6.34540244e-05 -4.99950928e-03
35 O core -2.83725575e-03 5.27018686e-04 6.39837915e-03
36 O core 2.83703532e-03 5.27948935e-04 6.39766341e-03
37 O core -4.98664770e-03 -4.75633188e-04 3.42381431e-03
38 O core 4.98660116e-03 -4.74464703e-04 3.42309791e-03
39 O core -4.79551273e-03 3.49209958e-04 -2.38007114e-03
40 O core 4.79560801e-03 3.50160136e-04 -2.38079953e-03
41 O core 2.09624056e-03 4.56481818e-05 1.15185366e-03
42 O core -2.09625426e-03 4.69264923e-05 1.15087598e-03
43 O core 1.93625645e-03 -1.05393925e-04 -1.13555372e-03
44 O core -1.93530898e-03 -1.04315182e-04 -1.13619998e-03
45 O core 8.32473318e-04 3.53628582e-05 -1.74375036e-03
46 O core -8.32081591e-04 3.60617472e-05 -1.74428392e-03
47 O core -1.34103676e-03 3.80997874e-05 8.65008920e-04
48 O core 1.34099060e-03 3.90968056e-05 8.64070384e-04
----------------------------------------------------------------------
Gnorm = 7.76256719
ENERGY BREAKDOWN
----------------------------------------------
Repulsive Energy = -145.08533465 eV
Polarization Energy = 0.00000000 eV
Electrostatic Energy = -210.35285074 eV
Real = -210.95761377 eV
Reciprocal = 0.60476303 eV
Three-Body Energy = 0.08152460 eV
Four-Body Energy = 0.00000000 eV
Boundary Interaction = -7.88584688 eV
Total Energy = -363.24250767 eV
----------------------------------------------
Attachment Energy = -3.67613338 eV/mol
Slice Energy = -41.72918008 eV/mol
----------------------------------------------
Surface Energy = 1.5799 (0.0000) J/m^2
----------------------------------------------
BEGIN BFGS MINIMIZATION
Cycle 0: Energy = -363.2425077 Gnorm = 7.76257 Cpu = 0.66
Calculating hessian
Cycle 1: Energy = -365.3392102 Gnorm = 3.65487 Cpu = 3.48
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.288739 root=0.083333 reset=0.050000 drop=0.423008
Cycle 2: Energy = -365.6419198 Gnorm = 2.03508 Cpu = 5.66
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.300474 root=0.083333 reset=0.050000 drop=0.072828
Cycle 3: Energy = -365.7947424 Gnorm = 1.06025 Cpu = 7.83
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.462160 root=0.083333 reset=0.050000 drop=0.024608
Cycle 4: Energy = -365.9424674 Gnorm = 1.04882 Cpu = 10.41
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.290721 root=0.083333 reset=0.050000 drop=0.016850
Cycle 5: Energy = -365.9768442 Gnorm = 0.87606 Cpu = 12.53
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.319010 root=0.083333 reset=0.050000 drop=0.011806
Cycle 6: Energy = -366.0212493 Gnorm = 0.57574 Cpu = 15.17
Marvin output written to file "011-5.mvn-r"
trimming p_vec back
Hessian info cos=0.337862 root=0.083333 reset=0.050000 drop=0.004375
Cycle 7: Energy = -366.0375475 Gnorm = 0.65240 Cpu = 17.30
Marvin output written to file "011-5.mvn-r"
trimming p_vec back
Hessian info cos=0.219408 root=0.083333 reset=0.050000 drop=0.004268
Cycle 8: Energy = -366.0458630 Gnorm = 0.68518 Cpu = 19.63
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.239025 root=0.083333 reset=0.050000 drop=0.001661
Cycle 9: Energy = -366.0642509 Gnorm = 0.71761 Cpu = 22.37
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.366765 root=0.083333 reset=0.050000 drop=0.001323
Cycle 10: Energy = -366.0781184 Gnorm = 0.39208 Cpu = 24.45
Marvin output written to file "011-5.mvn-r"
Calculating hessian
Cycle 11: Energy = -366.0967908 Gnorm = 0.17897 Cpu = 27.78
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.356849 root=0.083333 reset=0.050000 drop=0.002561
Cycle 12: Energy = -366.0981330 Gnorm = 0.03741 Cpu = 30.46
Marvin output written to file "011-5.mvn-r"
trimming p_vec back
Hessian info cos=0.316114 root=0.083333 reset=0.050000 drop=0.001389
Cycle 13: Energy = -366.0988074 Gnorm = 0.03434 Cpu = 32.58
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.212998 root=0.083333 reset=0.050000 drop=0.000035
Cycle 14: Energy = -366.0989312 Gnorm = 0.01303 Cpu = 34.70
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.210366 root=0.083333 reset=0.050000 drop=0.000057
Cycle 15: Energy = -366.0989507 Gnorm = 0.00523 Cpu = 36.89
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.177070 root=0.083333 reset=0.050000 drop=0.000006
Cycle 16: Energy = -366.0989525 Gnorm = 0.00185 Cpu = 39.04
Marvin output written to file "011-5.mvn-r"
Hessian info cos=0.195878 root=0.083333 reset=0.050000 drop=0.000001
Cycle 17: Energy = -366.0989537 Gnorm = 0.00112 Cpu = 41.20
Marvin output written to file "011-5.mvn-r"
Change in energy test satisfied
ENERGY BREAKDOWN
----------------------------------------------
Repulsive Energy = -142.05636413 eV
Polarization Energy = 0.00000000 eV
Electrostatic Energy = -216.76356665 eV
Real = -216.84080393 eV
Reciprocal = 0.07723728 eV
Three-Body Energy = 0.22367658 eV
Four-Body Energy = 0.00000000 eV
Boundary Interaction = -7.50269954 eV
Total Energy = -366.09895374 eV
----------------------------------------------
Attachment Energy = -3.26742353 eV/mol
Slice Energy = -42.63661492 eV/mol
----------------------------------------------
Surface Energy = 0.9308 (0.1535) J/m^2
----------------------------------------------
BLOCK A REGION 1 (REGION 1A)
--------------------------------------------------------------------------------
No Ion Type Coordinates Displacement
--------------------------------------------------------------------------------
1 Ba core 2.66203 1.14028 -1.11739 -0.11442 0.04694 -0.35539
2 Ba core 1.78267 5.63909 -1.11763 0.11490 0.04704 -0.35562
3 Ba core 7.02075 6.00013 -3.91099 -0.19993 0.25031 0.41734
4 Ba core 6.31216 1.50151 -3.91101 0.20016 0.25039 0.41733
5 Ba core 2.70298 6.67303 -5.29474 -0.07347 -0.09125 -0.18944
6 Ba core 1.74127 2.17443 -5.29462 0.07350 -0.09115 -0.18933
7 Ba core 7.18451 2.44223 -8.63065 -0.03617 0.01889 0.04097
8 Ba core 6.14818 6.94094 -8.63070 0.03618 0.01889 0.04093
9 S core 4.71470 7.70325 -1.87158 -0.23049 0.10073 0.43022
10 S core 8.61775 3.20484 -1.87196 0.23025 0.10102 0.42984
11 S core 0.57089 8.22772 -2.83689 0.06993 -0.01032 -0.04835
12 S core 3.87338 3.72883 -2.83708 -0.06989 -0.01051 -0.04854
13 S core 4.94953 4.30214 -6.58308 0.00434 0.02608 0.06201
14 S core 8.38321 8.80082 -6.58302 -0.00429 0.02606 0.06207
15 S core 0.42409 4.86148 -7.12709 -0.07687 -0.05010 0.00474
16 S core 4.02016 0.36270 -7.12705 0.07689 -0.05016 0.00479
17 O core 3.65583 3.69970 -1.38974 -0.11743 -0.09569 -0.03989
18 O core 0.78863 8.19842 -1.38957 0.11766 -0.09567 -0.03972
19 O core 7.43357 2.48065 -1.55571 0.05721 0.20219 0.11396
20 O core 5.89892 6.97885 -1.55600 -0.05740 0.20168 0.11367
21 O core 8.35322 4.62118 -1.96569 0.13573 0.14298 -0.09288
22 O core 4.97960 9.11950 -1.96599 -0.13560 0.14259 -0.09318
23 O core 9.68428 3.00750 -0.85827 -0.03275 0.35028 1.10148
24 O core 3.64879 7.50647 -0.85704 0.03313 0.35055 1.10272
25 O core 5.20851 4.12932 -3.18092 -0.06428 -0.05662 -0.05033
26 O core -0.76439 8.62794 -3.18052 0.06419 -0.05671 -0.04993
27 O core 3.63917 2.40147 -3.33340 -0.13408 0.03652 -0.11587
28 O core 0.80535 6.90047 -3.33344 0.13438 0.03681 -0.11591
29 O core 2.89165 4.61061 -3.42057 -0.04049 0.04591 0.00010
30 O core 1.55231 9.10986 -3.42033 0.04022 0.04646 0.00034
31 O core 9.10256 2.76471 -3.15877 0.88508 -0.28307 0.58172
32 O core 4.22873 7.26284 -3.15786 -0.88647 -0.28364 0.58263
33 O core 3.95465 0.39746 -5.67682 0.18140 -0.07146 0.01632
34 O core 0.48960 4.89635 -5.67688 -0.18137 -0.07127 0.01626
35 O core 7.44051 7.87928 -5.96449 0.06415 -0.07012 0.04847
36 O core 5.89223 3.38052 -5.96466 -0.06410 -0.07017 0.04830
37 O core 8.14325 10.16030 -6.10324 -0.07424 0.01116 0.11286
38 O core 5.18952 5.66160 -6.10320 0.07432 0.01116 0.11290
39 O core 9.75299 8.43898 -6.28403 0.03596 0.11083 0.01902
40 O core 3.57975 3.94030 -6.28410 -0.03591 0.11085 0.01895
41 O core 5.32332 0.75353 -7.57288 0.05053 -0.10594 -0.09900
42 O core -0.87906 5.25231 -7.57294 -0.05049 -0.10587 -0.09906
43 O core 3.75082 -0.99934 -7.56549 -0.02243 -0.03783 -0.00467
44 O core 0.69341 3.49940 -7.56545 0.02244 -0.03779 -0.00463
45 O core 2.99567 1.24437 -7.68454 0.06354 0.00614 0.07942
46 O core 1.44859 5.74308 -7.68464 -0.06351 0.00615 0.07933
47 O core 8.21687 8.77448 -8.02808 -0.00062 0.05577 0.05570
48 O core 5.11584 4.27589 -8.02814 0.00064 0.05589 0.05564
--------------------------------------------------------------------------------
Surface Dipole: 0.00181 -35.31386 -2.02876
BLOCK A REGION 1 (REGION 1A)
----------------------------------------------------------------------
Ion Type Gradients
----------------------------------------------------------------------
1 Ba core -1.36450810e-06 2.27182342e-06 -1.70800828e-06
2 Ba core -2.16584432e-06 -2.53162607e-06 2.19525089e-06
3 Ba core -9.91444205e-06 2.56537631e-06 4.74477642e-06
4 Ba core -3.78424659e-06 6.09427825e-07 1.83841777e-06
5 Ba core -2.51780873e-06 -6.78640114e-07 -8.75628330e-06
6 Ba core 2.99454616e-07 4.79192679e-07 -2.23471773e-06
7 Ba core -9.50372128e-09 9.45837171e-08 2.74246805e-07
8 Ba core -2.17470298e-07 -6.64011743e-07 -1.63103559e-08
9 S core -1.46000520e-06 2.24639224e-06 2.22057149e-06
10 S core -2.20599989e-06 2.36996322e-06 -3.75961983e-06
11 S core -2.78212820e-06 5.33916570e-06 5.29028687e-07
12 S core 3.93562254e-06 4.62751489e-07 -3.03033436e-07
13 S core -2.53451328e-08 -8.14941245e-08 6.43416013e-07
14 S core 4.78484545e-07 -1.84658903e-07 -5.56075402e-07
15 S core -4.69331005e-07 -1.77707202e-07 7.18408832e-07
16 S core -1.77948691e-07 3.63773498e-08 6.40474493e-07
17 O core -1.00791279e-06 1.19745689e-06 -1.16218988e-07
18 O core -4.12531839e-08 -4.96818793e-07 -2.36392862e-06
19 O core -1.01632317e-07 -6.11404672e-06 -1.92711627e-06
20 O core 2.61626017e-05 6.99286484e-06 5.25505035e-06
21 O core 1.73655091e-05 -2.01007738e-05 3.87137360e-08
22 O core 1.84203939e-05 3.81282549e-06 8.96902934e-07
23 O core -7.94968032e-06 1.00981978e-05 -1.48397152e-05
24 O core -2.34512331e-05 -6.23644524e-06 2.37693429e-05
25 O core 5.13277130e-07 -2.75166331e-06 1.55952938e-06
26 O core 3.59881667e-07 -2.94541940e-06 -2.15145895e-07
27 O core 1.61648367e-06 5.49098755e-07 -2.16808879e-06
28 O core 2.25780179e-06 1.24114054e-06 2.84260430e-07
29 O core -5.65069226e-06 -7.92347394e-07 2.41269572e-06
30 O core 2.99106481e-06 -9.81450691e-06 9.98098080e-07
31 O core -4.90748170e-06 1.77539762e-05 2.64680794e-05
32 O core -6.15168418e-06 -5.50202812e-06 -3.15915832e-05
33 O core 1.86075738e-06 -5.32368106e-07 -1.01666819e-06
34 O core 1.63460815e-07 1.41218092e-07 -1.61139931e-06
35 O core -9.50059850e-07 -2.88181733e-07 -1.10039611e-07
36 O core 7.40228242e-08 -8.74487378e-07 -1.29069369e-06
37 O core 1.46974748e-07 4.69332413e-07 1.33748394e-06
38 O core 6.82839327e-07 1.74025286e-06 9.61822796e-07
39 O core -8.21240680e-07 -9.63272706e-08 -6.28402519e-08
40 O core 2.34135292e-07 -6.59459535e-07 -1.94605854e-07
41 O core -5.68300029e-07 -9.89729699e-08 1.12140433e-07
42 O core 7.61093616e-07 5.57259607e-07 -2.75324250e-07
43 O core 4.93209390e-07 5.02177647e-07 2.39220185e-07
44 O core -7.36680673e-08 3.24683902e-07 4.44316661e-07
45 O core 7.89033249e-07 -5.07073055e-08 -8.61442229e-07
46 O core -1.02383762e-06 -2.90588747e-07 -5.74514892e-07
47 O core -8.22240504e-08 -8.71021939e-08 -3.80913753e-07
48 O core 1.02162097e-07 1.71381279e-07 -1.21027575e-06
----------------------------------------------------------------------
Gnorm = 0.00112199
-------------------------------------------
TIMING BREAKDOWN
Routine No. calls Time
-------------------------------------------
input 1 0.01
calc energy 76 40.95
matrix inverter 2 0.08
-------------------------------------------
*** Mon Apr 02 20:42:23 ***
elapsed time for MARVIN run = 0.00 total = 41.20
*** MARVIN HAS FINISHED***
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