[QE-users] calculation stops after bfgs step without writing atom coordinates
Antonio Cammarata
cammaant at fel.cvut.cz
Thu May 30 09:02:58 CEST 2024
Dear all,
I am using PWSCF v.7.3 compiled with GCC 13.2.0 and scalapack on 3 nodes
using 32 cores per node, where each node has 256 GB RAM. The system is a
cluster of 512 Si atoms, so only the gamma point is used. After the scf,
forces on atoms are written but then the calculation stops without
writing the new atomic positions. Please, attached you find the output
in the case more details are needed. Could you suggest some optimal
parameters for the parallelization (for the input and the command line)
to avoid the memory issue? I guess that this would help to solve also
this issue
https://www.mail-archive.com/users@lists.quantum-espresso.org/msg44394.html
Thanks a lot in advance for your kind help.
Antonio
--
_______________________________________________
doc. Antonio Cammarata, PhD in Physics
Associate Professor in Applied Physics
Advanced Materials Group
Department of Control Engineering - KN:G-204
Faculty of Electrical Engineering
Czech Technical University in Prague
Karlovo Náměstí, 13
121 35, Prague 2, Czech Republic
Phone: +420 224 35 5711
Fax: +420 224 91 8646
ORCID: orcid.org/0000-0002-5691-0682
WoS ResearcherID: A-4883-2014
-------------- next part --------------
Program PWSCF v.7.3 starts on 29May2024 at 8:12:26
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
URL http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 96 processors
MPI processes distributed on 3 nodes
250590 MiB available memory on the printing compute node when the environment starts
Reading input from qe.in
Warning: card &CELL ignored
Warning: card CELL_DYNAMICS= 'BFGS' ignored
Warning: card / ignored
Current dimensions of program PWSCF are:
Max number of different atomic species (ntypx) = 10
Max number of k-points (npk) = 40000
Max angular momentum in pseudopotentials (lmaxx) = 4
IMPORTANT: XC functional enforced from input :
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
Message from routine setup:
using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
R & G space division: proc/nbgrp/npool/nimage = 96
Subspace diagonalization in iterative solution of the eigenvalue problem:
one sub-group per band group will be used
scalapack distributed-memory algorithm (size of sub-group: 9* 9 procs)
Parallelization info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Min 549 549 137 94921 94921 11865
Max 550 550 138 94928 94928 11874
Sum 52761 52761 13173 9112691 9112691 1139229
Using Slab Decomposition
Title:
si
bravais-lattice index = 0
lattice parameter (alat) = 75.5890 a.u.
unit-cell volume = 431893.4077 (a.u.)^3
number of atoms/cell = 512
number of atomic types = 1
number of electrons = 2048.00
number of Kohn-Sham states= 1028
kinetic-energy cutoff = 29.0000 Ry
charge density cutoff = 116.0000 Ry
scf convergence threshold = 1.0E-08
mixing beta = 0.3000
number of iterations used = 8 plain mixing
energy convergence thresh.= 1.0E-08
force convergence thresh. = 1.0E-05
Exchange-correlation= PZ
( 1 1 0 0 0 0 0)
nstep = 50
celldm(1)= 75.589045 celldm(2)= 0.000000 celldm(3)= 0.000000
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
crystal axes: (cart. coord. in units of alat)
a(1) = ( 1.000000 0.000000 0.000000 )
a(2) = ( 0.000000 1.000000 0.000000 )
a(3) = ( 0.000000 0.000000 1.000000 )
reciprocal axes: (cart. coord. in units 2 pi/alat)
b(1) = ( 1.000000 0.000000 0.000000 )
b(2) = ( 0.000000 1.000000 0.000000 )
b(3) = ( 0.000000 0.000000 1.000000 )
PseudoPot. # 1 for Si read from file:
./si.upf
MD5 check sum: 3f156eda2279325da2083dedf8f436a5
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1510 points, 6 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
l(5) = 2
l(6) = 2
atomic species valence mass pseudopotential
Si 4.00 28.08600 Si( 1.00)
6 Sym. Ops. (no inversion) found
s frac. trans.
isym = 1 identity
cryst. s( 1) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 2 120 deg rotation - cart. axis [-1,-1,-1]
cryst. s( 2) = ( 0 0 1 )
( 1 0 0 )
( 0 1 0 )
cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 3 120 deg rotation - cart. axis [1,1,1]
cryst. s( 3) = ( 0 1 0 )
( 0 0 1 )
( 1 0 0 )
cart. s( 3) = ( 0.0000000 0.0000000 1.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
isym = 4 inv. 180 deg rotation - cart. axis [1,-1,0]
cryst. s( 4) = ( 0 1 0 )
( 1 0 0 )
( 0 0 1 )
cart. s( 4) = ( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
isym = 5 inv. 180 deg rotation - cart. axis [-1,0,1]
cryst. s( 5) = ( 0 0 1 )
( 0 1 0 )
( 1 0 0 )
cart. s( 5) = ( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 1.0000000 0.0000000 0.0000000 )
isym = 6 inv. 180 deg rotation - cart. axis [0,1,-1]
cryst. s( 6) = ( 1 0 0 )
( 0 0 1 )
( 0 1 0 )
cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
( 0.0000000 1.0000000 0.0000000 )
Cartesian axes
site n. atom positions (alat units)
1 Si tau( 1) = ( 0.3500000 0.3500000 0.4023733 )
2 Si tau( 2) = ( 0.3500000 0.3500000 0.5071198 )
3 Si tau( 3) = ( 0.3500000 0.3500000 0.6118664 )
4 Si tau( 4) = ( 0.3500000 0.3500000 0.7166129 )
5 Si tau( 5) = ( 0.3500000 0.4547465 0.4023733 )
6 Si tau( 6) = ( 0.3500000 0.4547465 0.5071198 )
7 Si tau( 7) = ( 0.3500000 0.4547465 0.6118664 )
8 Si tau( 8) = ( 0.3500000 0.4547465 0.7166129 )
9 Si tau( 9) = ( 0.3500000 0.5594931 0.4023733 )
10 Si tau( 10) = ( 0.3500000 0.5594931 0.5071198 )
11 Si tau( 11) = ( 0.3500000 0.5594931 0.6118664 )
12 Si tau( 12) = ( 0.3500000 0.5594931 0.7166129 )
13 Si tau( 13) = ( 0.3500000 0.6642396 0.4023733 )
14 Si tau( 14) = ( 0.3500000 0.6642396 0.5071198 )
15 Si tau( 15) = ( 0.3500000 0.6642396 0.6118664 )
16 Si tau( 16) = ( 0.3500000 0.6642396 0.7166129 )
17 Si tau( 17) = ( 0.4547465 0.3500000 0.4023733 )
18 Si tau( 18) = ( 0.4547465 0.3500000 0.5071198 )
19 Si tau( 19) = ( 0.4547465 0.3500000 0.6118664 )
20 Si tau( 20) = ( 0.4547465 0.3500000 0.7166129 )
21 Si tau( 21) = ( 0.4547465 0.4547465 0.4023733 )
22 Si tau( 22) = ( 0.4547465 0.4547465 0.5071198 )
23 Si tau( 23) = ( 0.4547465 0.4547465 0.6118664 )
24 Si tau( 24) = ( 0.4547465 0.4547465 0.7166129 )
25 Si tau( 25) = ( 0.4547465 0.5594931 0.4023733 )
26 Si tau( 26) = ( 0.4547465 0.5594931 0.5071198 )
27 Si tau( 27) = ( 0.4547465 0.5594931 0.6118664 )
28 Si tau( 28) = ( 0.4547465 0.5594931 0.7166129 )
29 Si tau( 29) = ( 0.4547465 0.6642396 0.4023733 )
30 Si tau( 30) = ( 0.4547465 0.6642396 0.5071198 )
31 Si tau( 31) = ( 0.4547465 0.6642396 0.6118664 )
32 Si tau( 32) = ( 0.4547465 0.6642396 0.7166129 )
33 Si tau( 33) = ( 0.5594931 0.3500000 0.4023733 )
34 Si tau( 34) = ( 0.5594931 0.3500000 0.5071198 )
35 Si tau( 35) = ( 0.5594931 0.3500000 0.6118664 )
36 Si tau( 36) = ( 0.5594931 0.3500000 0.7166129 )
37 Si tau( 37) = ( 0.5594931 0.4547465 0.4023733 )
38 Si tau( 38) = ( 0.5594931 0.4547465 0.5071198 )
39 Si tau( 39) = ( 0.5594931 0.4547465 0.6118664 )
40 Si tau( 40) = ( 0.5594931 0.4547465 0.7166129 )
41 Si tau( 41) = ( 0.5594931 0.5594931 0.4023733 )
42 Si tau( 42) = ( 0.5594931 0.5594931 0.5071198 )
43 Si tau( 43) = ( 0.5594931 0.5594931 0.6118664 )
44 Si tau( 44) = ( 0.5594931 0.5594931 0.7166129 )
45 Si tau( 45) = ( 0.5594931 0.6642396 0.4023733 )
46 Si tau( 46) = ( 0.5594931 0.6642396 0.5071198 )
47 Si tau( 47) = ( 0.5594931 0.6642396 0.6118664 )
48 Si tau( 48) = ( 0.5594931 0.6642396 0.7166129 )
49 Si tau( 49) = ( 0.6642396 0.3500000 0.4023733 )
50 Si tau( 50) = ( 0.6642396 0.3500000 0.5071198 )
51 Si tau( 51) = ( 0.6642396 0.3500000 0.6118664 )
52 Si tau( 52) = ( 0.6642396 0.3500000 0.7166129 )
53 Si tau( 53) = ( 0.6642396 0.4547465 0.4023733 )
54 Si tau( 54) = ( 0.6642396 0.4547465 0.5071198 )
55 Si tau( 55) = ( 0.6642396 0.4547465 0.6118664 )
56 Si tau( 56) = ( 0.6642396 0.4547465 0.7166129 )
57 Si tau( 57) = ( 0.6642396 0.5594931 0.4023733 )
58 Si tau( 58) = ( 0.6642396 0.5594931 0.5071198 )
59 Si tau( 59) = ( 0.6642396 0.5594931 0.6118664 )
60 Si tau( 60) = ( 0.6642396 0.5594931 0.7166129 )
61 Si tau( 61) = ( 0.6642396 0.6642396 0.4023733 )
62 Si tau( 62) = ( 0.6642396 0.6642396 0.5071198 )
63 Si tau( 63) = ( 0.6642396 0.6642396 0.6118664 )
64 Si tau( 64) = ( 0.6642396 0.6642396 0.7166129 )
65 Si tau( 65) = ( 0.3761866 0.4285599 0.3761866 )
66 Si tau( 66) = ( 0.3761866 0.4285599 0.4809332 )
67 Si tau( 67) = ( 0.3761866 0.4285599 0.5856798 )
68 Si tau( 68) = ( 0.3761866 0.4285599 0.6904263 )
69 Si tau( 69) = ( 0.3761866 0.5333065 0.3761866 )
70 Si tau( 70) = ( 0.3761866 0.5333065 0.4809332 )
71 Si tau( 71) = ( 0.3761866 0.5333065 0.5856798 )
72 Si tau( 72) = ( 0.3761866 0.5333065 0.6904263 )
73 Si tau( 73) = ( 0.3761866 0.6380530 0.3761866 )
74 Si tau( 74) = ( 0.3761866 0.6380530 0.4809332 )
75 Si tau( 75) = ( 0.3761866 0.6380530 0.5856798 )
76 Si tau( 76) = ( 0.3761866 0.6380530 0.6904263 )
77 Si tau( 77) = ( 0.3761866 0.7427996 0.3761866 )
78 Si tau( 78) = ( 0.3761866 0.7427996 0.4809332 )
79 Si tau( 79) = ( 0.3761866 0.7427996 0.5856798 )
80 Si tau( 80) = ( 0.3761866 0.7427996 0.6904263 )
81 Si tau( 81) = ( 0.4809332 0.4285599 0.3761866 )
82 Si tau( 82) = ( 0.4809332 0.4285599 0.4809332 )
83 Si tau( 83) = ( 0.4809332 0.4285599 0.5856798 )
84 Si tau( 84) = ( 0.4809332 0.4285599 0.6904263 )
85 Si tau( 85) = ( 0.4809332 0.5333065 0.3761866 )
86 Si tau( 86) = ( 0.4809332 0.5333065 0.4809332 )
87 Si tau( 87) = ( 0.4809332 0.5333065 0.5856798 )
88 Si tau( 88) = ( 0.4809332 0.5333065 0.6904263 )
89 Si tau( 89) = ( 0.4809332 0.6380530 0.3761866 )
90 Si tau( 90) = ( 0.4809332 0.6380530 0.4809332 )
91 Si tau( 91) = ( 0.4809332 0.6380530 0.5856798 )
92 Si tau( 92) = ( 0.4809332 0.6380530 0.6904263 )
93 Si tau( 93) = ( 0.4809332 0.7427996 0.3761866 )
94 Si tau( 94) = ( 0.4809332 0.7427996 0.4809332 )
95 Si tau( 95) = ( 0.4809332 0.7427996 0.5856798 )
96 Si tau( 96) = ( 0.4809332 0.7427996 0.6904263 )
97 Si tau( 97) = ( 0.5856798 0.4285599 0.3761866 )
98 Si tau( 98) = ( 0.5856798 0.4285599 0.4809332 )
99 Si tau( 99) = ( 0.5856798 0.4285599 0.5856798 )
100 Si tau( 100) = ( 0.5856798 0.4285599 0.6904263 )
101 Si tau( 101) = ( 0.5856798 0.5333065 0.3761866 )
102 Si tau( 102) = ( 0.5856798 0.5333065 0.4809332 )
103 Si tau( 103) = ( 0.5856798 0.5333065 0.5856798 )
104 Si tau( 104) = ( 0.5856798 0.5333065 0.6904263 )
105 Si tau( 105) = ( 0.5856798 0.6380530 0.3761866 )
106 Si tau( 106) = ( 0.5856798 0.6380530 0.4809332 )
107 Si tau( 107) = ( 0.5856798 0.6380530 0.5856798 )
108 Si tau( 108) = ( 0.5856798 0.6380530 0.6904263 )
109 Si tau( 109) = ( 0.5856798 0.7427996 0.3761866 )
110 Si tau( 110) = ( 0.5856798 0.7427996 0.4809332 )
111 Si tau( 111) = ( 0.5856798 0.7427996 0.5856798 )
112 Si tau( 112) = ( 0.5856798 0.7427996 0.6904263 )
113 Si tau( 113) = ( 0.6904263 0.4285599 0.3761866 )
114 Si tau( 114) = ( 0.6904263 0.4285599 0.4809332 )
115 Si tau( 115) = ( 0.6904263 0.4285599 0.5856798 )
116 Si tau( 116) = ( 0.6904263 0.4285599 0.6904263 )
117 Si tau( 117) = ( 0.6904263 0.5333065 0.3761866 )
118 Si tau( 118) = ( 0.6904263 0.5333065 0.4809332 )
119 Si tau( 119) = ( 0.6904263 0.5333065 0.5856798 )
120 Si tau( 120) = ( 0.6904263 0.5333065 0.6904263 )
121 Si tau( 121) = ( 0.6904263 0.6380530 0.3761866 )
122 Si tau( 122) = ( 0.6904263 0.6380530 0.4809332 )
123 Si tau( 123) = ( 0.6904263 0.6380530 0.5856798 )
124 Si tau( 124) = ( 0.6904263 0.6380530 0.6904263 )
125 Si tau( 125) = ( 0.6904263 0.7427996 0.3761866 )
126 Si tau( 126) = ( 0.6904263 0.7427996 0.4809332 )
127 Si tau( 127) = ( 0.6904263 0.7427996 0.5856798 )
128 Si tau( 128) = ( 0.6904263 0.7427996 0.6904263 )
129 Si tau( 129) = ( 0.3500000 0.4023733 0.3500000 )
130 Si tau( 130) = ( 0.3500000 0.4023733 0.4547465 )
131 Si tau( 131) = ( 0.3500000 0.4023733 0.5594931 )
132 Si tau( 132) = ( 0.3500000 0.4023733 0.6642396 )
133 Si tau( 133) = ( 0.3500000 0.5071198 0.3500000 )
134 Si tau( 134) = ( 0.3500000 0.5071198 0.4547465 )
135 Si tau( 135) = ( 0.3500000 0.5071198 0.5594931 )
136 Si tau( 136) = ( 0.3500000 0.5071198 0.6642396 )
137 Si tau( 137) = ( 0.3500000 0.6118664 0.3500000 )
138 Si tau( 138) = ( 0.3500000 0.6118664 0.4547465 )
139 Si tau( 139) = ( 0.3500000 0.6118664 0.5594931 )
140 Si tau( 140) = ( 0.3500000 0.6118664 0.6642396 )
141 Si tau( 141) = ( 0.3500000 0.7166129 0.3500000 )
142 Si tau( 142) = ( 0.3500000 0.7166129 0.4547465 )
143 Si tau( 143) = ( 0.3500000 0.7166129 0.5594931 )
144 Si tau( 144) = ( 0.3500000 0.7166129 0.6642396 )
145 Si tau( 145) = ( 0.4547465 0.4023733 0.3500000 )
146 Si tau( 146) = ( 0.4547465 0.4023733 0.4547465 )
147 Si tau( 147) = ( 0.4547465 0.4023733 0.5594931 )
148 Si tau( 148) = ( 0.4547465 0.4023733 0.6642396 )
149 Si tau( 149) = ( 0.4547465 0.5071198 0.3500000 )
150 Si tau( 150) = ( 0.4547465 0.5071198 0.4547465 )
151 Si tau( 151) = ( 0.4547465 0.5071198 0.5594931 )
152 Si tau( 152) = ( 0.4547465 0.5071198 0.6642396 )
153 Si tau( 153) = ( 0.4547465 0.6118664 0.3500000 )
154 Si tau( 154) = ( 0.4547465 0.6118664 0.4547465 )
155 Si tau( 155) = ( 0.4547465 0.6118664 0.5594931 )
156 Si tau( 156) = ( 0.4547465 0.6118664 0.6642396 )
157 Si tau( 157) = ( 0.4547465 0.7166129 0.3500000 )
158 Si tau( 158) = ( 0.4547465 0.7166129 0.4547465 )
159 Si tau( 159) = ( 0.4547465 0.7166129 0.5594931 )
160 Si tau( 160) = ( 0.4547465 0.7166129 0.6642396 )
161 Si tau( 161) = ( 0.5594931 0.4023733 0.3500000 )
162 Si tau( 162) = ( 0.5594931 0.4023733 0.4547465 )
163 Si tau( 163) = ( 0.5594931 0.4023733 0.5594931 )
164 Si tau( 164) = ( 0.5594931 0.4023733 0.6642396 )
165 Si tau( 165) = ( 0.5594931 0.5071198 0.3500000 )
166 Si tau( 166) = ( 0.5594931 0.5071198 0.4547465 )
167 Si tau( 167) = ( 0.5594931 0.5071198 0.5594931 )
168 Si tau( 168) = ( 0.5594931 0.5071198 0.6642396 )
169 Si tau( 169) = ( 0.5594931 0.6118664 0.3500000 )
170 Si tau( 170) = ( 0.5594931 0.6118664 0.4547465 )
171 Si tau( 171) = ( 0.5594931 0.6118664 0.5594931 )
172 Si tau( 172) = ( 0.5594931 0.6118664 0.6642396 )
173 Si tau( 173) = ( 0.5594931 0.7166129 0.3500000 )
174 Si tau( 174) = ( 0.5594931 0.7166129 0.4547465 )
175 Si tau( 175) = ( 0.5594931 0.7166129 0.5594931 )
176 Si tau( 176) = ( 0.5594931 0.7166129 0.6642396 )
177 Si tau( 177) = ( 0.6642396 0.4023733 0.3500000 )
178 Si tau( 178) = ( 0.6642396 0.4023733 0.4547465 )
179 Si tau( 179) = ( 0.6642396 0.4023733 0.5594931 )
180 Si tau( 180) = ( 0.6642396 0.4023733 0.6642396 )
181 Si tau( 181) = ( 0.6642396 0.5071198 0.3500000 )
182 Si tau( 182) = ( 0.6642396 0.5071198 0.4547465 )
183 Si tau( 183) = ( 0.6642396 0.5071198 0.5594931 )
184 Si tau( 184) = ( 0.6642396 0.5071198 0.6642396 )
185 Si tau( 185) = ( 0.6642396 0.6118664 0.3500000 )
186 Si tau( 186) = ( 0.6642396 0.6118664 0.4547465 )
187 Si tau( 187) = ( 0.6642396 0.6118664 0.5594931 )
188 Si tau( 188) = ( 0.6642396 0.6118664 0.6642396 )
189 Si tau( 189) = ( 0.6642396 0.7166129 0.3500000 )
190 Si tau( 190) = ( 0.6642396 0.7166129 0.4547465 )
191 Si tau( 191) = ( 0.6642396 0.7166129 0.5594931 )
192 Si tau( 192) = ( 0.6642396 0.7166129 0.6642396 )
193 Si tau( 193) = ( 0.3761866 0.3761866 0.4285599 )
194 Si tau( 194) = ( 0.3761866 0.3761866 0.5333065 )
195 Si tau( 195) = ( 0.3761866 0.3761866 0.6380530 )
196 Si tau( 196) = ( 0.3761866 0.3761866 0.7427996 )
197 Si tau( 197) = ( 0.3761866 0.4809332 0.4285599 )
198 Si tau( 198) = ( 0.3761866 0.4809332 0.5333065 )
199 Si tau( 199) = ( 0.3761866 0.4809332 0.6380530 )
200 Si tau( 200) = ( 0.3761866 0.4809332 0.7427996 )
201 Si tau( 201) = ( 0.3761866 0.5856798 0.4285599 )
202 Si tau( 202) = ( 0.3761866 0.5856798 0.5333065 )
203 Si tau( 203) = ( 0.3761866 0.5856798 0.6380530 )
204 Si tau( 204) = ( 0.3761866 0.5856798 0.7427996 )
205 Si tau( 205) = ( 0.3761866 0.6904263 0.4285599 )
206 Si tau( 206) = ( 0.3761866 0.6904263 0.5333065 )
207 Si tau( 207) = ( 0.3761866 0.6904263 0.6380530 )
208 Si tau( 208) = ( 0.3761866 0.6904263 0.7427996 )
209 Si tau( 209) = ( 0.4809332 0.3761866 0.4285599 )
210 Si tau( 210) = ( 0.4809332 0.3761866 0.5333065 )
211 Si tau( 211) = ( 0.4809332 0.3761866 0.6380530 )
212 Si tau( 212) = ( 0.4809332 0.3761866 0.7427996 )
213 Si tau( 213) = ( 0.4809332 0.4809332 0.4285599 )
214 Si tau( 214) = ( 0.4809332 0.4809332 0.5333065 )
215 Si tau( 215) = ( 0.4809332 0.4809332 0.6380530 )
216 Si tau( 216) = ( 0.4809332 0.4809332 0.7427996 )
217 Si tau( 217) = ( 0.4809332 0.5856798 0.4285599 )
218 Si tau( 218) = ( 0.4809332 0.5856798 0.5333065 )
219 Si tau( 219) = ( 0.4809332 0.5856798 0.6380530 )
220 Si tau( 220) = ( 0.4809332 0.5856798 0.7427996 )
221 Si tau( 221) = ( 0.4809332 0.6904263 0.4285599 )
222 Si tau( 222) = ( 0.4809332 0.6904263 0.5333065 )
223 Si tau( 223) = ( 0.4809332 0.6904263 0.6380530 )
224 Si tau( 224) = ( 0.4809332 0.6904263 0.7427996 )
225 Si tau( 225) = ( 0.5856798 0.3761866 0.4285599 )
226 Si tau( 226) = ( 0.5856798 0.3761866 0.5333065 )
227 Si tau( 227) = ( 0.5856798 0.3761866 0.6380530 )
228 Si tau( 228) = ( 0.5856798 0.3761866 0.7427996 )
229 Si tau( 229) = ( 0.5856798 0.4809332 0.4285599 )
230 Si tau( 230) = ( 0.5856798 0.4809332 0.5333065 )
231 Si tau( 231) = ( 0.5856798 0.4809332 0.6380530 )
232 Si tau( 232) = ( 0.5856798 0.4809332 0.7427996 )
233 Si tau( 233) = ( 0.5856798 0.5856798 0.4285599 )
234 Si tau( 234) = ( 0.5856798 0.5856798 0.5333065 )
235 Si tau( 235) = ( 0.5856798 0.5856798 0.6380530 )
236 Si tau( 236) = ( 0.5856798 0.5856798 0.7427996 )
237 Si tau( 237) = ( 0.5856798 0.6904263 0.4285599 )
238 Si tau( 238) = ( 0.5856798 0.6904263 0.5333065 )
239 Si tau( 239) = ( 0.5856798 0.6904263 0.6380530 )
240 Si tau( 240) = ( 0.5856798 0.6904263 0.7427996 )
241 Si tau( 241) = ( 0.6904263 0.3761866 0.4285599 )
242 Si tau( 242) = ( 0.6904263 0.3761866 0.5333065 )
243 Si tau( 243) = ( 0.6904263 0.3761866 0.6380530 )
244 Si tau( 244) = ( 0.6904263 0.3761866 0.7427996 )
245 Si tau( 245) = ( 0.6904263 0.4809332 0.4285599 )
246 Si tau( 246) = ( 0.6904263 0.4809332 0.5333065 )
247 Si tau( 247) = ( 0.6904263 0.4809332 0.6380530 )
248 Si tau( 248) = ( 0.6904263 0.4809332 0.7427996 )
249 Si tau( 249) = ( 0.6904263 0.5856798 0.4285599 )
250 Si tau( 250) = ( 0.6904263 0.5856798 0.5333065 )
251 Si tau( 251) = ( 0.6904263 0.5856798 0.6380530 )
252 Si tau( 252) = ( 0.6904263 0.5856798 0.7427996 )
253 Si tau( 253) = ( 0.6904263 0.6904263 0.4285599 )
254 Si tau( 254) = ( 0.6904263 0.6904263 0.5333065 )
255 Si tau( 255) = ( 0.6904263 0.6904263 0.6380530 )
256 Si tau( 256) = ( 0.6904263 0.6904263 0.7427996 )
257 Si tau( 257) = ( 0.4023733 0.3500000 0.3500000 )
258 Si tau( 258) = ( 0.4023733 0.3500000 0.4547465 )
259 Si tau( 259) = ( 0.4023733 0.3500000 0.5594931 )
260 Si tau( 260) = ( 0.4023733 0.3500000 0.6642396 )
261 Si tau( 261) = ( 0.4023733 0.4547465 0.3500000 )
262 Si tau( 262) = ( 0.4023733 0.4547465 0.4547465 )
263 Si tau( 263) = ( 0.4023733 0.4547465 0.5594931 )
264 Si tau( 264) = ( 0.4023733 0.4547465 0.6642396 )
265 Si tau( 265) = ( 0.4023733 0.5594931 0.3500000 )
266 Si tau( 266) = ( 0.4023733 0.5594931 0.4547465 )
267 Si tau( 267) = ( 0.4023733 0.5594931 0.5594931 )
268 Si tau( 268) = ( 0.4023733 0.5594931 0.6642396 )
269 Si tau( 269) = ( 0.4023733 0.6642396 0.3500000 )
270 Si tau( 270) = ( 0.4023733 0.6642396 0.4547465 )
271 Si tau( 271) = ( 0.4023733 0.6642396 0.5594931 )
272 Si tau( 272) = ( 0.4023733 0.6642396 0.6642396 )
273 Si tau( 273) = ( 0.5071198 0.3500000 0.3500000 )
274 Si tau( 274) = ( 0.5071198 0.3500000 0.4547465 )
275 Si tau( 275) = ( 0.5071198 0.3500000 0.5594931 )
276 Si tau( 276) = ( 0.5071198 0.3500000 0.6642396 )
277 Si tau( 277) = ( 0.5071198 0.4547465 0.3500000 )
278 Si tau( 278) = ( 0.5071198 0.4547465 0.4547465 )
279 Si tau( 279) = ( 0.5071198 0.4547465 0.5594931 )
280 Si tau( 280) = ( 0.5071198 0.4547465 0.6642396 )
281 Si tau( 281) = ( 0.5071198 0.5594931 0.3500000 )
282 Si tau( 282) = ( 0.5071198 0.5594931 0.4547465 )
283 Si tau( 283) = ( 0.5071198 0.5594931 0.5594931 )
284 Si tau( 284) = ( 0.5071198 0.5594931 0.6642396 )
285 Si tau( 285) = ( 0.5071198 0.6642396 0.3500000 )
286 Si tau( 286) = ( 0.5071198 0.6642396 0.4547465 )
287 Si tau( 287) = ( 0.5071198 0.6642396 0.5594931 )
288 Si tau( 288) = ( 0.5071198 0.6642396 0.6642396 )
289 Si tau( 289) = ( 0.6118664 0.3500000 0.3500000 )
290 Si tau( 290) = ( 0.6118664 0.3500000 0.4547465 )
291 Si tau( 291) = ( 0.6118664 0.3500000 0.5594931 )
292 Si tau( 292) = ( 0.6118664 0.3500000 0.6642396 )
293 Si tau( 293) = ( 0.6118664 0.4547465 0.3500000 )
294 Si tau( 294) = ( 0.6118664 0.4547465 0.4547465 )
295 Si tau( 295) = ( 0.6118664 0.4547465 0.5594931 )
296 Si tau( 296) = ( 0.6118664 0.4547465 0.6642396 )
297 Si tau( 297) = ( 0.6118664 0.5594931 0.3500000 )
298 Si tau( 298) = ( 0.6118664 0.5594931 0.4547465 )
299 Si tau( 299) = ( 0.6118664 0.5594931 0.5594931 )
300 Si tau( 300) = ( 0.6118664 0.5594931 0.6642396 )
301 Si tau( 301) = ( 0.6118664 0.6642396 0.3500000 )
302 Si tau( 302) = ( 0.6118664 0.6642396 0.4547465 )
303 Si tau( 303) = ( 0.6118664 0.6642396 0.5594931 )
304 Si tau( 304) = ( 0.6118664 0.6642396 0.6642396 )
305 Si tau( 305) = ( 0.7166129 0.3500000 0.3500000 )
306 Si tau( 306) = ( 0.7166129 0.3500000 0.4547465 )
307 Si tau( 307) = ( 0.7166129 0.3500000 0.5594931 )
308 Si tau( 308) = ( 0.7166129 0.3500000 0.6642396 )
309 Si tau( 309) = ( 0.7166129 0.4547465 0.3500000 )
310 Si tau( 310) = ( 0.7166129 0.4547465 0.4547465 )
311 Si tau( 311) = ( 0.7166129 0.4547465 0.5594931 )
312 Si tau( 312) = ( 0.7166129 0.4547465 0.6642396 )
313 Si tau( 313) = ( 0.7166129 0.5594931 0.3500000 )
314 Si tau( 314) = ( 0.7166129 0.5594931 0.4547465 )
315 Si tau( 315) = ( 0.7166129 0.5594931 0.5594931 )
316 Si tau( 316) = ( 0.7166129 0.5594931 0.6642396 )
317 Si tau( 317) = ( 0.7166129 0.6642396 0.3500000 )
318 Si tau( 318) = ( 0.7166129 0.6642396 0.4547465 )
319 Si tau( 319) = ( 0.7166129 0.6642396 0.5594931 )
320 Si tau( 320) = ( 0.7166129 0.6642396 0.6642396 )
321 Si tau( 321) = ( 0.4285599 0.4285599 0.4285599 )
322 Si tau( 322) = ( 0.4285599 0.4285599 0.5333065 )
323 Si tau( 323) = ( 0.4285599 0.4285599 0.6380530 )
324 Si tau( 324) = ( 0.4285599 0.4285599 0.7427996 )
325 Si tau( 325) = ( 0.4285599 0.5333065 0.4285599 )
326 Si tau( 326) = ( 0.4285599 0.5333065 0.5333065 )
327 Si tau( 327) = ( 0.4285599 0.5333065 0.6380530 )
328 Si tau( 328) = ( 0.4285599 0.5333065 0.7427996 )
329 Si tau( 329) = ( 0.4285599 0.6380530 0.4285599 )
330 Si tau( 330) = ( 0.4285599 0.6380530 0.5333065 )
331 Si tau( 331) = ( 0.4285599 0.6380530 0.6380530 )
332 Si tau( 332) = ( 0.4285599 0.6380530 0.7427996 )
333 Si tau( 333) = ( 0.4285599 0.7427996 0.4285599 )
334 Si tau( 334) = ( 0.4285599 0.7427996 0.5333065 )
335 Si tau( 335) = ( 0.4285599 0.7427996 0.6380530 )
336 Si tau( 336) = ( 0.4285599 0.7427996 0.7427996 )
337 Si tau( 337) = ( 0.5333065 0.4285599 0.4285599 )
338 Si tau( 338) = ( 0.5333065 0.4285599 0.5333065 )
339 Si tau( 339) = ( 0.5333065 0.4285599 0.6380530 )
340 Si tau( 340) = ( 0.5333065 0.4285599 0.7427996 )
341 Si tau( 341) = ( 0.5333065 0.5333065 0.4285599 )
342 Si tau( 342) = ( 0.5333065 0.5333065 0.5333065 )
343 Si tau( 343) = ( 0.5333065 0.5333065 0.6380530 )
344 Si tau( 344) = ( 0.5333065 0.5333065 0.7427996 )
345 Si tau( 345) = ( 0.5333065 0.6380530 0.4285599 )
346 Si tau( 346) = ( 0.5333065 0.6380530 0.5333065 )
347 Si tau( 347) = ( 0.5333065 0.6380530 0.6380530 )
348 Si tau( 348) = ( 0.5333065 0.6380530 0.7427996 )
349 Si tau( 349) = ( 0.5333065 0.7427996 0.4285599 )
350 Si tau( 350) = ( 0.5333065 0.7427996 0.5333065 )
351 Si tau( 351) = ( 0.5333065 0.7427996 0.6380530 )
352 Si tau( 352) = ( 0.5333065 0.7427996 0.7427996 )
353 Si tau( 353) = ( 0.6380530 0.4285599 0.4285599 )
354 Si tau( 354) = ( 0.6380530 0.4285599 0.5333065 )
355 Si tau( 355) = ( 0.6380530 0.4285599 0.6380530 )
356 Si tau( 356) = ( 0.6380530 0.4285599 0.7427996 )
357 Si tau( 357) = ( 0.6380530 0.5333065 0.4285599 )
358 Si tau( 358) = ( 0.6380530 0.5333065 0.5333065 )
359 Si tau( 359) = ( 0.6380530 0.5333065 0.6380530 )
360 Si tau( 360) = ( 0.6380530 0.5333065 0.7427996 )
361 Si tau( 361) = ( 0.6380530 0.6380530 0.4285599 )
362 Si tau( 362) = ( 0.6380530 0.6380530 0.5333065 )
363 Si tau( 363) = ( 0.6380530 0.6380530 0.6380530 )
364 Si tau( 364) = ( 0.6380530 0.6380530 0.7427996 )
365 Si tau( 365) = ( 0.6380530 0.7427996 0.4285599 )
366 Si tau( 366) = ( 0.6380530 0.7427996 0.5333065 )
367 Si tau( 367) = ( 0.6380530 0.7427996 0.6380530 )
368 Si tau( 368) = ( 0.6380530 0.7427996 0.7427996 )
369 Si tau( 369) = ( 0.7427996 0.4285599 0.4285599 )
370 Si tau( 370) = ( 0.7427996 0.4285599 0.5333065 )
371 Si tau( 371) = ( 0.7427996 0.4285599 0.6380530 )
372 Si tau( 372) = ( 0.7427996 0.4285599 0.7427996 )
373 Si tau( 373) = ( 0.7427996 0.5333065 0.4285599 )
374 Si tau( 374) = ( 0.7427996 0.5333065 0.5333065 )
375 Si tau( 375) = ( 0.7427996 0.5333065 0.6380530 )
376 Si tau( 376) = ( 0.7427996 0.5333065 0.7427996 )
377 Si tau( 377) = ( 0.7427996 0.6380530 0.4285599 )
378 Si tau( 378) = ( 0.7427996 0.6380530 0.5333065 )
379 Si tau( 379) = ( 0.7427996 0.6380530 0.6380530 )
380 Si tau( 380) = ( 0.7427996 0.6380530 0.7427996 )
381 Si tau( 381) = ( 0.7427996 0.7427996 0.4285599 )
382 Si tau( 382) = ( 0.7427996 0.7427996 0.5333065 )
383 Si tau( 383) = ( 0.7427996 0.7427996 0.6380530 )
384 Si tau( 384) = ( 0.7427996 0.7427996 0.7427996 )
385 Si tau( 385) = ( 0.4023733 0.4023733 0.4023733 )
386 Si tau( 386) = ( 0.4023733 0.4023733 0.5071198 )
387 Si tau( 387) = ( 0.4023733 0.4023733 0.6118664 )
388 Si tau( 388) = ( 0.4023733 0.4023733 0.7166129 )
389 Si tau( 389) = ( 0.4023733 0.5071198 0.4023733 )
390 Si tau( 390) = ( 0.4023733 0.5071198 0.5071198 )
391 Si tau( 391) = ( 0.4023733 0.5071198 0.6118664 )
392 Si tau( 392) = ( 0.4023733 0.5071198 0.7166129 )
393 Si tau( 393) = ( 0.4023733 0.6118664 0.4023733 )
394 Si tau( 394) = ( 0.4023733 0.6118664 0.5071198 )
395 Si tau( 395) = ( 0.4023733 0.6118664 0.6118664 )
396 Si tau( 396) = ( 0.4023733 0.6118664 0.7166129 )
397 Si tau( 397) = ( 0.4023733 0.7166129 0.4023733 )
398 Si tau( 398) = ( 0.4023733 0.7166129 0.5071198 )
399 Si tau( 399) = ( 0.4023733 0.7166129 0.6118664 )
400 Si tau( 400) = ( 0.4023733 0.7166129 0.7166129 )
401 Si tau( 401) = ( 0.5071198 0.4023733 0.4023733 )
402 Si tau( 402) = ( 0.5071198 0.4023733 0.5071198 )
403 Si tau( 403) = ( 0.5071198 0.4023733 0.6118664 )
404 Si tau( 404) = ( 0.5071198 0.4023733 0.7166129 )
405 Si tau( 405) = ( 0.5071198 0.5071198 0.4023733 )
406 Si tau( 406) = ( 0.5071198 0.5071198 0.5071198 )
407 Si tau( 407) = ( 0.5071198 0.5071198 0.6118664 )
408 Si tau( 408) = ( 0.5071198 0.5071198 0.7166129 )
409 Si tau( 409) = ( 0.5071198 0.6118664 0.4023733 )
410 Si tau( 410) = ( 0.5071198 0.6118664 0.5071198 )
411 Si tau( 411) = ( 0.5071198 0.6118664 0.6118664 )
412 Si tau( 412) = ( 0.5071198 0.6118664 0.7166129 )
413 Si tau( 413) = ( 0.5071198 0.7166129 0.4023733 )
414 Si tau( 414) = ( 0.5071198 0.7166129 0.5071198 )
415 Si tau( 415) = ( 0.5071198 0.7166129 0.6118664 )
416 Si tau( 416) = ( 0.5071198 0.7166129 0.7166129 )
417 Si tau( 417) = ( 0.6118664 0.4023733 0.4023733 )
418 Si tau( 418) = ( 0.6118664 0.4023733 0.5071198 )
419 Si tau( 419) = ( 0.6118664 0.4023733 0.6118664 )
420 Si tau( 420) = ( 0.6118664 0.4023733 0.7166129 )
421 Si tau( 421) = ( 0.6118664 0.5071198 0.4023733 )
422 Si tau( 422) = ( 0.6118664 0.5071198 0.5071198 )
423 Si tau( 423) = ( 0.6118664 0.5071198 0.6118664 )
424 Si tau( 424) = ( 0.6118664 0.5071198 0.7166129 )
425 Si tau( 425) = ( 0.6118664 0.6118664 0.4023733 )
426 Si tau( 426) = ( 0.6118664 0.6118664 0.5071198 )
427 Si tau( 427) = ( 0.6118664 0.6118664 0.6118664 )
428 Si tau( 428) = ( 0.6118664 0.6118664 0.7166129 )
429 Si tau( 429) = ( 0.6118664 0.7166129 0.4023733 )
430 Si tau( 430) = ( 0.6118664 0.7166129 0.5071198 )
431 Si tau( 431) = ( 0.6118664 0.7166129 0.6118664 )
432 Si tau( 432) = ( 0.6118664 0.7166129 0.7166129 )
433 Si tau( 433) = ( 0.7166129 0.4023733 0.4023733 )
434 Si tau( 434) = ( 0.7166129 0.4023733 0.5071198 )
435 Si tau( 435) = ( 0.7166129 0.4023733 0.6118664 )
436 Si tau( 436) = ( 0.7166129 0.4023733 0.7166129 )
437 Si tau( 437) = ( 0.7166129 0.5071198 0.4023733 )
438 Si tau( 438) = ( 0.7166129 0.5071198 0.5071198 )
439 Si tau( 439) = ( 0.7166129 0.5071198 0.6118664 )
440 Si tau( 440) = ( 0.7166129 0.5071198 0.7166129 )
441 Si tau( 441) = ( 0.7166129 0.6118664 0.4023733 )
442 Si tau( 442) = ( 0.7166129 0.6118664 0.5071198 )
443 Si tau( 443) = ( 0.7166129 0.6118664 0.6118664 )
444 Si tau( 444) = ( 0.7166129 0.6118664 0.7166129 )
445 Si tau( 445) = ( 0.7166129 0.7166129 0.4023733 )
446 Si tau( 446) = ( 0.7166129 0.7166129 0.5071198 )
447 Si tau( 447) = ( 0.7166129 0.7166129 0.6118664 )
448 Si tau( 448) = ( 0.7166129 0.7166129 0.7166129 )
449 Si tau( 449) = ( 0.4285599 0.3761866 0.3761866 )
450 Si tau( 450) = ( 0.4285599 0.3761866 0.4809332 )
451 Si tau( 451) = ( 0.4285599 0.3761866 0.5856798 )
452 Si tau( 452) = ( 0.4285599 0.3761866 0.6904263 )
453 Si tau( 453) = ( 0.4285599 0.4809332 0.3761866 )
454 Si tau( 454) = ( 0.4285599 0.4809332 0.4809332 )
455 Si tau( 455) = ( 0.4285599 0.4809332 0.5856798 )
456 Si tau( 456) = ( 0.4285599 0.4809332 0.6904263 )
457 Si tau( 457) = ( 0.4285599 0.5856798 0.3761866 )
458 Si tau( 458) = ( 0.4285599 0.5856798 0.4809332 )
459 Si tau( 459) = ( 0.4285599 0.5856798 0.5856798 )
460 Si tau( 460) = ( 0.4285599 0.5856798 0.6904263 )
461 Si tau( 461) = ( 0.4285599 0.6904263 0.3761866 )
462 Si tau( 462) = ( 0.4285599 0.6904263 0.4809332 )
463 Si tau( 463) = ( 0.4285599 0.6904263 0.5856798 )
464 Si tau( 464) = ( 0.4285599 0.6904263 0.6904263 )
465 Si tau( 465) = ( 0.5333065 0.3761866 0.3761866 )
466 Si tau( 466) = ( 0.5333065 0.3761866 0.4809332 )
467 Si tau( 467) = ( 0.5333065 0.3761866 0.5856798 )
468 Si tau( 468) = ( 0.5333065 0.3761866 0.6904263 )
469 Si tau( 469) = ( 0.5333065 0.4809332 0.3761866 )
470 Si tau( 470) = ( 0.5333065 0.4809332 0.4809332 )
471 Si tau( 471) = ( 0.5333065 0.4809332 0.5856798 )
472 Si tau( 472) = ( 0.5333065 0.4809332 0.6904263 )
473 Si tau( 473) = ( 0.5333065 0.5856798 0.3761866 )
474 Si tau( 474) = ( 0.5333065 0.5856798 0.4809332 )
475 Si tau( 475) = ( 0.5333065 0.5856798 0.5856798 )
476 Si tau( 476) = ( 0.5333065 0.5856798 0.6904263 )
477 Si tau( 477) = ( 0.5333065 0.6904263 0.3761866 )
478 Si tau( 478) = ( 0.5333065 0.6904263 0.4809332 )
479 Si tau( 479) = ( 0.5333065 0.6904263 0.5856798 )
480 Si tau( 480) = ( 0.5333065 0.6904263 0.6904263 )
481 Si tau( 481) = ( 0.6380530 0.3761866 0.3761866 )
482 Si tau( 482) = ( 0.6380530 0.3761866 0.4809332 )
483 Si tau( 483) = ( 0.6380530 0.3761866 0.5856798 )
484 Si tau( 484) = ( 0.6380530 0.3761866 0.6904263 )
485 Si tau( 485) = ( 0.6380530 0.4809332 0.3761866 )
486 Si tau( 486) = ( 0.6380530 0.4809332 0.4809332 )
487 Si tau( 487) = ( 0.6380530 0.4809332 0.5856798 )
488 Si tau( 488) = ( 0.6380530 0.4809332 0.6904263 )
489 Si tau( 489) = ( 0.6380530 0.5856798 0.3761866 )
490 Si tau( 490) = ( 0.6380530 0.5856798 0.4809332 )
491 Si tau( 491) = ( 0.6380530 0.5856798 0.5856798 )
492 Si tau( 492) = ( 0.6380530 0.5856798 0.6904263 )
493 Si tau( 493) = ( 0.6380530 0.6904263 0.3761866 )
494 Si tau( 494) = ( 0.6380530 0.6904263 0.4809332 )
495 Si tau( 495) = ( 0.6380530 0.6904263 0.5856798 )
496 Si tau( 496) = ( 0.6380530 0.6904263 0.6904263 )
497 Si tau( 497) = ( 0.7427996 0.3761866 0.3761866 )
498 Si tau( 498) = ( 0.7427996 0.3761866 0.4809332 )
499 Si tau( 499) = ( 0.7427996 0.3761866 0.5856798 )
500 Si tau( 500) = ( 0.7427996 0.3761866 0.6904263 )
501 Si tau( 501) = ( 0.7427996 0.4809332 0.3761866 )
502 Si tau( 502) = ( 0.7427996 0.4809332 0.4809332 )
503 Si tau( 503) = ( 0.7427996 0.4809332 0.5856798 )
504 Si tau( 504) = ( 0.7427996 0.4809332 0.6904263 )
505 Si tau( 505) = ( 0.7427996 0.5856798 0.3761866 )
506 Si tau( 506) = ( 0.7427996 0.5856798 0.4809332 )
507 Si tau( 507) = ( 0.7427996 0.5856798 0.5856798 )
508 Si tau( 508) = ( 0.7427996 0.5856798 0.6904263 )
509 Si tau( 509) = ( 0.7427996 0.6904263 0.3761866 )
510 Si tau( 510) = ( 0.7427996 0.6904263 0.4809332 )
511 Si tau( 511) = ( 0.7427996 0.6904263 0.5856798 )
512 Si tau( 512) = ( 0.7427996 0.6904263 0.6904263 )
Crystallographic axes
site n. atom positions (cryst. coord.)
1 Si tau( 1) = ( 0.3500000 0.3500000 0.4023733 )
2 Si tau( 2) = ( 0.3500000 0.3500000 0.5071198 )
3 Si tau( 3) = ( 0.3500000 0.3500000 0.6118664 )
4 Si tau( 4) = ( 0.3500000 0.3500000 0.7166129 )
5 Si tau( 5) = ( 0.3500000 0.4547465 0.4023733 )
6 Si tau( 6) = ( 0.3500000 0.4547465 0.5071198 )
7 Si tau( 7) = ( 0.3500000 0.4547465 0.6118664 )
8 Si tau( 8) = ( 0.3500000 0.4547465 0.7166129 )
9 Si tau( 9) = ( 0.3500000 0.5594931 0.4023733 )
10 Si tau( 10) = ( 0.3500000 0.5594931 0.5071198 )
11 Si tau( 11) = ( 0.3500000 0.5594931 0.6118664 )
12 Si tau( 12) = ( 0.3500000 0.5594931 0.7166129 )
13 Si tau( 13) = ( 0.3500000 0.6642396 0.4023733 )
14 Si tau( 14) = ( 0.3500000 0.6642396 0.5071198 )
15 Si tau( 15) = ( 0.3500000 0.6642396 0.6118664 )
16 Si tau( 16) = ( 0.3500000 0.6642396 0.7166129 )
17 Si tau( 17) = ( 0.4547465 0.3500000 0.4023733 )
18 Si tau( 18) = ( 0.4547465 0.3500000 0.5071198 )
19 Si tau( 19) = ( 0.4547465 0.3500000 0.6118664 )
20 Si tau( 20) = ( 0.4547465 0.3500000 0.7166129 )
21 Si tau( 21) = ( 0.4547465 0.4547465 0.4023733 )
22 Si tau( 22) = ( 0.4547465 0.4547465 0.5071198 )
23 Si tau( 23) = ( 0.4547465 0.4547465 0.6118664 )
24 Si tau( 24) = ( 0.4547465 0.4547465 0.7166129 )
25 Si tau( 25) = ( 0.4547465 0.5594931 0.4023733 )
26 Si tau( 26) = ( 0.4547465 0.5594931 0.5071198 )
27 Si tau( 27) = ( 0.4547465 0.5594931 0.6118664 )
28 Si tau( 28) = ( 0.4547465 0.5594931 0.7166129 )
29 Si tau( 29) = ( 0.4547465 0.6642396 0.4023733 )
30 Si tau( 30) = ( 0.4547465 0.6642396 0.5071198 )
31 Si tau( 31) = ( 0.4547465 0.6642396 0.6118664 )
32 Si tau( 32) = ( 0.4547465 0.6642396 0.7166129 )
33 Si tau( 33) = ( 0.5594931 0.3500000 0.4023733 )
34 Si tau( 34) = ( 0.5594931 0.3500000 0.5071198 )
35 Si tau( 35) = ( 0.5594931 0.3500000 0.6118664 )
36 Si tau( 36) = ( 0.5594931 0.3500000 0.7166129 )
37 Si tau( 37) = ( 0.5594931 0.4547465 0.4023733 )
38 Si tau( 38) = ( 0.5594931 0.4547465 0.5071198 )
39 Si tau( 39) = ( 0.5594931 0.4547465 0.6118664 )
40 Si tau( 40) = ( 0.5594931 0.4547465 0.7166129 )
41 Si tau( 41) = ( 0.5594931 0.5594931 0.4023733 )
42 Si tau( 42) = ( 0.5594931 0.5594931 0.5071198 )
43 Si tau( 43) = ( 0.5594931 0.5594931 0.6118664 )
44 Si tau( 44) = ( 0.5594931 0.5594931 0.7166129 )
45 Si tau( 45) = ( 0.5594931 0.6642396 0.4023733 )
46 Si tau( 46) = ( 0.5594931 0.6642396 0.5071198 )
47 Si tau( 47) = ( 0.5594931 0.6642396 0.6118664 )
48 Si tau( 48) = ( 0.5594931 0.6642396 0.7166129 )
49 Si tau( 49) = ( 0.6642396 0.3500000 0.4023733 )
50 Si tau( 50) = ( 0.6642396 0.3500000 0.5071198 )
51 Si tau( 51) = ( 0.6642396 0.3500000 0.6118664 )
52 Si tau( 52) = ( 0.6642396 0.3500000 0.7166129 )
53 Si tau( 53) = ( 0.6642396 0.4547465 0.4023733 )
54 Si tau( 54) = ( 0.6642396 0.4547465 0.5071198 )
55 Si tau( 55) = ( 0.6642396 0.4547465 0.6118664 )
56 Si tau( 56) = ( 0.6642396 0.4547465 0.7166129 )
57 Si tau( 57) = ( 0.6642396 0.5594931 0.4023733 )
58 Si tau( 58) = ( 0.6642396 0.5594931 0.5071198 )
59 Si tau( 59) = ( 0.6642396 0.5594931 0.6118664 )
60 Si tau( 60) = ( 0.6642396 0.5594931 0.7166129 )
61 Si tau( 61) = ( 0.6642396 0.6642396 0.4023733 )
62 Si tau( 62) = ( 0.6642396 0.6642396 0.5071198 )
63 Si tau( 63) = ( 0.6642396 0.6642396 0.6118664 )
64 Si tau( 64) = ( 0.6642396 0.6642396 0.7166129 )
65 Si tau( 65) = ( 0.3761866 0.4285599 0.3761866 )
66 Si tau( 66) = ( 0.3761866 0.4285599 0.4809332 )
67 Si tau( 67) = ( 0.3761866 0.4285599 0.5856798 )
68 Si tau( 68) = ( 0.3761866 0.4285599 0.6904263 )
69 Si tau( 69) = ( 0.3761866 0.5333065 0.3761866 )
70 Si tau( 70) = ( 0.3761866 0.5333065 0.4809332 )
71 Si tau( 71) = ( 0.3761866 0.5333065 0.5856798 )
72 Si tau( 72) = ( 0.3761866 0.5333065 0.6904263 )
73 Si tau( 73) = ( 0.3761866 0.6380530 0.3761866 )
74 Si tau( 74) = ( 0.3761866 0.6380530 0.4809332 )
75 Si tau( 75) = ( 0.3761866 0.6380530 0.5856798 )
76 Si tau( 76) = ( 0.3761866 0.6380530 0.6904263 )
77 Si tau( 77) = ( 0.3761866 0.7427996 0.3761866 )
78 Si tau( 78) = ( 0.3761866 0.7427996 0.4809332 )
79 Si tau( 79) = ( 0.3761866 0.7427996 0.5856798 )
80 Si tau( 80) = ( 0.3761866 0.7427996 0.6904263 )
81 Si tau( 81) = ( 0.4809332 0.4285599 0.3761866 )
82 Si tau( 82) = ( 0.4809332 0.4285599 0.4809332 )
83 Si tau( 83) = ( 0.4809332 0.4285599 0.5856798 )
84 Si tau( 84) = ( 0.4809332 0.4285599 0.6904263 )
85 Si tau( 85) = ( 0.4809332 0.5333065 0.3761866 )
86 Si tau( 86) = ( 0.4809332 0.5333065 0.4809332 )
87 Si tau( 87) = ( 0.4809332 0.5333065 0.5856798 )
88 Si tau( 88) = ( 0.4809332 0.5333065 0.6904263 )
89 Si tau( 89) = ( 0.4809332 0.6380530 0.3761866 )
90 Si tau( 90) = ( 0.4809332 0.6380530 0.4809332 )
91 Si tau( 91) = ( 0.4809332 0.6380530 0.5856798 )
92 Si tau( 92) = ( 0.4809332 0.6380530 0.6904263 )
93 Si tau( 93) = ( 0.4809332 0.7427996 0.3761866 )
94 Si tau( 94) = ( 0.4809332 0.7427996 0.4809332 )
95 Si tau( 95) = ( 0.4809332 0.7427996 0.5856798 )
96 Si tau( 96) = ( 0.4809332 0.7427996 0.6904263 )
97 Si tau( 97) = ( 0.5856798 0.4285599 0.3761866 )
98 Si tau( 98) = ( 0.5856798 0.4285599 0.4809332 )
99 Si tau( 99) = ( 0.5856798 0.4285599 0.5856798 )
100 Si tau( 100) = ( 0.5856798 0.4285599 0.6904263 )
101 Si tau( 101) = ( 0.5856798 0.5333065 0.3761866 )
102 Si tau( 102) = ( 0.5856798 0.5333065 0.4809332 )
103 Si tau( 103) = ( 0.5856798 0.5333065 0.5856798 )
104 Si tau( 104) = ( 0.5856798 0.5333065 0.6904263 )
105 Si tau( 105) = ( 0.5856798 0.6380530 0.3761866 )
106 Si tau( 106) = ( 0.5856798 0.6380530 0.4809332 )
107 Si tau( 107) = ( 0.5856798 0.6380530 0.5856798 )
108 Si tau( 108) = ( 0.5856798 0.6380530 0.6904263 )
109 Si tau( 109) = ( 0.5856798 0.7427996 0.3761866 )
110 Si tau( 110) = ( 0.5856798 0.7427996 0.4809332 )
111 Si tau( 111) = ( 0.5856798 0.7427996 0.5856798 )
112 Si tau( 112) = ( 0.5856798 0.7427996 0.6904263 )
113 Si tau( 113) = ( 0.6904263 0.4285599 0.3761866 )
114 Si tau( 114) = ( 0.6904263 0.4285599 0.4809332 )
115 Si tau( 115) = ( 0.6904263 0.4285599 0.5856798 )
116 Si tau( 116) = ( 0.6904263 0.4285599 0.6904263 )
117 Si tau( 117) = ( 0.6904263 0.5333065 0.3761866 )
118 Si tau( 118) = ( 0.6904263 0.5333065 0.4809332 )
119 Si tau( 119) = ( 0.6904263 0.5333065 0.5856798 )
120 Si tau( 120) = ( 0.6904263 0.5333065 0.6904263 )
121 Si tau( 121) = ( 0.6904263 0.6380530 0.3761866 )
122 Si tau( 122) = ( 0.6904263 0.6380530 0.4809332 )
123 Si tau( 123) = ( 0.6904263 0.6380530 0.5856798 )
124 Si tau( 124) = ( 0.6904263 0.6380530 0.6904263 )
125 Si tau( 125) = ( 0.6904263 0.7427996 0.3761866 )
126 Si tau( 126) = ( 0.6904263 0.7427996 0.4809332 )
127 Si tau( 127) = ( 0.6904263 0.7427996 0.5856798 )
128 Si tau( 128) = ( 0.6904263 0.7427996 0.6904263 )
129 Si tau( 129) = ( 0.3500000 0.4023733 0.3500000 )
130 Si tau( 130) = ( 0.3500000 0.4023733 0.4547465 )
131 Si tau( 131) = ( 0.3500000 0.4023733 0.5594931 )
132 Si tau( 132) = ( 0.3500000 0.4023733 0.6642396 )
133 Si tau( 133) = ( 0.3500000 0.5071198 0.3500000 )
134 Si tau( 134) = ( 0.3500000 0.5071198 0.4547465 )
135 Si tau( 135) = ( 0.3500000 0.5071198 0.5594931 )
136 Si tau( 136) = ( 0.3500000 0.5071198 0.6642396 )
137 Si tau( 137) = ( 0.3500000 0.6118664 0.3500000 )
138 Si tau( 138) = ( 0.3500000 0.6118664 0.4547465 )
139 Si tau( 139) = ( 0.3500000 0.6118664 0.5594931 )
140 Si tau( 140) = ( 0.3500000 0.6118664 0.6642396 )
141 Si tau( 141) = ( 0.3500000 0.7166129 0.3500000 )
142 Si tau( 142) = ( 0.3500000 0.7166129 0.4547465 )
143 Si tau( 143) = ( 0.3500000 0.7166129 0.5594931 )
144 Si tau( 144) = ( 0.3500000 0.7166129 0.6642396 )
145 Si tau( 145) = ( 0.4547465 0.4023733 0.3500000 )
146 Si tau( 146) = ( 0.4547465 0.4023733 0.4547465 )
147 Si tau( 147) = ( 0.4547465 0.4023733 0.5594931 )
148 Si tau( 148) = ( 0.4547465 0.4023733 0.6642396 )
149 Si tau( 149) = ( 0.4547465 0.5071198 0.3500000 )
150 Si tau( 150) = ( 0.4547465 0.5071198 0.4547465 )
151 Si tau( 151) = ( 0.4547465 0.5071198 0.5594931 )
152 Si tau( 152) = ( 0.4547465 0.5071198 0.6642396 )
153 Si tau( 153) = ( 0.4547465 0.6118664 0.3500000 )
154 Si tau( 154) = ( 0.4547465 0.6118664 0.4547465 )
155 Si tau( 155) = ( 0.4547465 0.6118664 0.5594931 )
156 Si tau( 156) = ( 0.4547465 0.6118664 0.6642396 )
157 Si tau( 157) = ( 0.4547465 0.7166129 0.3500000 )
158 Si tau( 158) = ( 0.4547465 0.7166129 0.4547465 )
159 Si tau( 159) = ( 0.4547465 0.7166129 0.5594931 )
160 Si tau( 160) = ( 0.4547465 0.7166129 0.6642396 )
161 Si tau( 161) = ( 0.5594931 0.4023733 0.3500000 )
162 Si tau( 162) = ( 0.5594931 0.4023733 0.4547465 )
163 Si tau( 163) = ( 0.5594931 0.4023733 0.5594931 )
164 Si tau( 164) = ( 0.5594931 0.4023733 0.6642396 )
165 Si tau( 165) = ( 0.5594931 0.5071198 0.3500000 )
166 Si tau( 166) = ( 0.5594931 0.5071198 0.4547465 )
167 Si tau( 167) = ( 0.5594931 0.5071198 0.5594931 )
168 Si tau( 168) = ( 0.5594931 0.5071198 0.6642396 )
169 Si tau( 169) = ( 0.5594931 0.6118664 0.3500000 )
170 Si tau( 170) = ( 0.5594931 0.6118664 0.4547465 )
171 Si tau( 171) = ( 0.5594931 0.6118664 0.5594931 )
172 Si tau( 172) = ( 0.5594931 0.6118664 0.6642396 )
173 Si tau( 173) = ( 0.5594931 0.7166129 0.3500000 )
174 Si tau( 174) = ( 0.5594931 0.7166129 0.4547465 )
175 Si tau( 175) = ( 0.5594931 0.7166129 0.5594931 )
176 Si tau( 176) = ( 0.5594931 0.7166129 0.6642396 )
177 Si tau( 177) = ( 0.6642396 0.4023733 0.3500000 )
178 Si tau( 178) = ( 0.6642396 0.4023733 0.4547465 )
179 Si tau( 179) = ( 0.6642396 0.4023733 0.5594931 )
180 Si tau( 180) = ( 0.6642396 0.4023733 0.6642396 )
181 Si tau( 181) = ( 0.6642396 0.5071198 0.3500000 )
182 Si tau( 182) = ( 0.6642396 0.5071198 0.4547465 )
183 Si tau( 183) = ( 0.6642396 0.5071198 0.5594931 )
184 Si tau( 184) = ( 0.6642396 0.5071198 0.6642396 )
185 Si tau( 185) = ( 0.6642396 0.6118664 0.3500000 )
186 Si tau( 186) = ( 0.6642396 0.6118664 0.4547465 )
187 Si tau( 187) = ( 0.6642396 0.6118664 0.5594931 )
188 Si tau( 188) = ( 0.6642396 0.6118664 0.6642396 )
189 Si tau( 189) = ( 0.6642396 0.7166129 0.3500000 )
190 Si tau( 190) = ( 0.6642396 0.7166129 0.4547465 )
191 Si tau( 191) = ( 0.6642396 0.7166129 0.5594931 )
192 Si tau( 192) = ( 0.6642396 0.7166129 0.6642396 )
193 Si tau( 193) = ( 0.3761866 0.3761866 0.4285599 )
194 Si tau( 194) = ( 0.3761866 0.3761866 0.5333065 )
195 Si tau( 195) = ( 0.3761866 0.3761866 0.6380530 )
196 Si tau( 196) = ( 0.3761866 0.3761866 0.7427996 )
197 Si tau( 197) = ( 0.3761866 0.4809332 0.4285599 )
198 Si tau( 198) = ( 0.3761866 0.4809332 0.5333065 )
199 Si tau( 199) = ( 0.3761866 0.4809332 0.6380530 )
200 Si tau( 200) = ( 0.3761866 0.4809332 0.7427996 )
201 Si tau( 201) = ( 0.3761866 0.5856798 0.4285599 )
202 Si tau( 202) = ( 0.3761866 0.5856798 0.5333065 )
203 Si tau( 203) = ( 0.3761866 0.5856798 0.6380530 )
204 Si tau( 204) = ( 0.3761866 0.5856798 0.7427996 )
205 Si tau( 205) = ( 0.3761866 0.6904263 0.4285599 )
206 Si tau( 206) = ( 0.3761866 0.6904263 0.5333065 )
207 Si tau( 207) = ( 0.3761866 0.6904263 0.6380530 )
208 Si tau( 208) = ( 0.3761866 0.6904263 0.7427996 )
209 Si tau( 209) = ( 0.4809332 0.3761866 0.4285599 )
210 Si tau( 210) = ( 0.4809332 0.3761866 0.5333065 )
211 Si tau( 211) = ( 0.4809332 0.3761866 0.6380530 )
212 Si tau( 212) = ( 0.4809332 0.3761866 0.7427996 )
213 Si tau( 213) = ( 0.4809332 0.4809332 0.4285599 )
214 Si tau( 214) = ( 0.4809332 0.4809332 0.5333065 )
215 Si tau( 215) = ( 0.4809332 0.4809332 0.6380530 )
216 Si tau( 216) = ( 0.4809332 0.4809332 0.7427996 )
217 Si tau( 217) = ( 0.4809332 0.5856798 0.4285599 )
218 Si tau( 218) = ( 0.4809332 0.5856798 0.5333065 )
219 Si tau( 219) = ( 0.4809332 0.5856798 0.6380530 )
220 Si tau( 220) = ( 0.4809332 0.5856798 0.7427996 )
221 Si tau( 221) = ( 0.4809332 0.6904263 0.4285599 )
222 Si tau( 222) = ( 0.4809332 0.6904263 0.5333065 )
223 Si tau( 223) = ( 0.4809332 0.6904263 0.6380530 )
224 Si tau( 224) = ( 0.4809332 0.6904263 0.7427996 )
225 Si tau( 225) = ( 0.5856798 0.3761866 0.4285599 )
226 Si tau( 226) = ( 0.5856798 0.3761866 0.5333065 )
227 Si tau( 227) = ( 0.5856798 0.3761866 0.6380530 )
228 Si tau( 228) = ( 0.5856798 0.3761866 0.7427996 )
229 Si tau( 229) = ( 0.5856798 0.4809332 0.4285599 )
230 Si tau( 230) = ( 0.5856798 0.4809332 0.5333065 )
231 Si tau( 231) = ( 0.5856798 0.4809332 0.6380530 )
232 Si tau( 232) = ( 0.5856798 0.4809332 0.7427996 )
233 Si tau( 233) = ( 0.5856798 0.5856798 0.4285599 )
234 Si tau( 234) = ( 0.5856798 0.5856798 0.5333065 )
235 Si tau( 235) = ( 0.5856798 0.5856798 0.6380530 )
236 Si tau( 236) = ( 0.5856798 0.5856798 0.7427996 )
237 Si tau( 237) = ( 0.5856798 0.6904263 0.4285599 )
238 Si tau( 238) = ( 0.5856798 0.6904263 0.5333065 )
239 Si tau( 239) = ( 0.5856798 0.6904263 0.6380530 )
240 Si tau( 240) = ( 0.5856798 0.6904263 0.7427996 )
241 Si tau( 241) = ( 0.6904263 0.3761866 0.4285599 )
242 Si tau( 242) = ( 0.6904263 0.3761866 0.5333065 )
243 Si tau( 243) = ( 0.6904263 0.3761866 0.6380530 )
244 Si tau( 244) = ( 0.6904263 0.3761866 0.7427996 )
245 Si tau( 245) = ( 0.6904263 0.4809332 0.4285599 )
246 Si tau( 246) = ( 0.6904263 0.4809332 0.5333065 )
247 Si tau( 247) = ( 0.6904263 0.4809332 0.6380530 )
248 Si tau( 248) = ( 0.6904263 0.4809332 0.7427996 )
249 Si tau( 249) = ( 0.6904263 0.5856798 0.4285599 )
250 Si tau( 250) = ( 0.6904263 0.5856798 0.5333065 )
251 Si tau( 251) = ( 0.6904263 0.5856798 0.6380530 )
252 Si tau( 252) = ( 0.6904263 0.5856798 0.7427996 )
253 Si tau( 253) = ( 0.6904263 0.6904263 0.4285599 )
254 Si tau( 254) = ( 0.6904263 0.6904263 0.5333065 )
255 Si tau( 255) = ( 0.6904263 0.6904263 0.6380530 )
256 Si tau( 256) = ( 0.6904263 0.6904263 0.7427996 )
257 Si tau( 257) = ( 0.4023733 0.3500000 0.3500000 )
258 Si tau( 258) = ( 0.4023733 0.3500000 0.4547465 )
259 Si tau( 259) = ( 0.4023733 0.3500000 0.5594931 )
260 Si tau( 260) = ( 0.4023733 0.3500000 0.6642396 )
261 Si tau( 261) = ( 0.4023733 0.4547465 0.3500000 )
262 Si tau( 262) = ( 0.4023733 0.4547465 0.4547465 )
263 Si tau( 263) = ( 0.4023733 0.4547465 0.5594931 )
264 Si tau( 264) = ( 0.4023733 0.4547465 0.6642396 )
265 Si tau( 265) = ( 0.4023733 0.5594931 0.3500000 )
266 Si tau( 266) = ( 0.4023733 0.5594931 0.4547465 )
267 Si tau( 267) = ( 0.4023733 0.5594931 0.5594931 )
268 Si tau( 268) = ( 0.4023733 0.5594931 0.6642396 )
269 Si tau( 269) = ( 0.4023733 0.6642396 0.3500000 )
270 Si tau( 270) = ( 0.4023733 0.6642396 0.4547465 )
271 Si tau( 271) = ( 0.4023733 0.6642396 0.5594931 )
272 Si tau( 272) = ( 0.4023733 0.6642396 0.6642396 )
273 Si tau( 273) = ( 0.5071198 0.3500000 0.3500000 )
274 Si tau( 274) = ( 0.5071198 0.3500000 0.4547465 )
275 Si tau( 275) = ( 0.5071198 0.3500000 0.5594931 )
276 Si tau( 276) = ( 0.5071198 0.3500000 0.6642396 )
277 Si tau( 277) = ( 0.5071198 0.4547465 0.3500000 )
278 Si tau( 278) = ( 0.5071198 0.4547465 0.4547465 )
279 Si tau( 279) = ( 0.5071198 0.4547465 0.5594931 )
280 Si tau( 280) = ( 0.5071198 0.4547465 0.6642396 )
281 Si tau( 281) = ( 0.5071198 0.5594931 0.3500000 )
282 Si tau( 282) = ( 0.5071198 0.5594931 0.4547465 )
283 Si tau( 283) = ( 0.5071198 0.5594931 0.5594931 )
284 Si tau( 284) = ( 0.5071198 0.5594931 0.6642396 )
285 Si tau( 285) = ( 0.5071198 0.6642396 0.3500000 )
286 Si tau( 286) = ( 0.5071198 0.6642396 0.4547465 )
287 Si tau( 287) = ( 0.5071198 0.6642396 0.5594931 )
288 Si tau( 288) = ( 0.5071198 0.6642396 0.6642396 )
289 Si tau( 289) = ( 0.6118664 0.3500000 0.3500000 )
290 Si tau( 290) = ( 0.6118664 0.3500000 0.4547465 )
291 Si tau( 291) = ( 0.6118664 0.3500000 0.5594931 )
292 Si tau( 292) = ( 0.6118664 0.3500000 0.6642396 )
293 Si tau( 293) = ( 0.6118664 0.4547465 0.3500000 )
294 Si tau( 294) = ( 0.6118664 0.4547465 0.4547465 )
295 Si tau( 295) = ( 0.6118664 0.4547465 0.5594931 )
296 Si tau( 296) = ( 0.6118664 0.4547465 0.6642396 )
297 Si tau( 297) = ( 0.6118664 0.5594931 0.3500000 )
298 Si tau( 298) = ( 0.6118664 0.5594931 0.4547465 )
299 Si tau( 299) = ( 0.6118664 0.5594931 0.5594931 )
300 Si tau( 300) = ( 0.6118664 0.5594931 0.6642396 )
301 Si tau( 301) = ( 0.6118664 0.6642396 0.3500000 )
302 Si tau( 302) = ( 0.6118664 0.6642396 0.4547465 )
303 Si tau( 303) = ( 0.6118664 0.6642396 0.5594931 )
304 Si tau( 304) = ( 0.6118664 0.6642396 0.6642396 )
305 Si tau( 305) = ( 0.7166129 0.3500000 0.3500000 )
306 Si tau( 306) = ( 0.7166129 0.3500000 0.4547465 )
307 Si tau( 307) = ( 0.7166129 0.3500000 0.5594931 )
308 Si tau( 308) = ( 0.7166129 0.3500000 0.6642396 )
309 Si tau( 309) = ( 0.7166129 0.4547465 0.3500000 )
310 Si tau( 310) = ( 0.7166129 0.4547465 0.4547465 )
311 Si tau( 311) = ( 0.7166129 0.4547465 0.5594931 )
312 Si tau( 312) = ( 0.7166129 0.4547465 0.6642396 )
313 Si tau( 313) = ( 0.7166129 0.5594931 0.3500000 )
314 Si tau( 314) = ( 0.7166129 0.5594931 0.4547465 )
315 Si tau( 315) = ( 0.7166129 0.5594931 0.5594931 )
316 Si tau( 316) = ( 0.7166129 0.5594931 0.6642396 )
317 Si tau( 317) = ( 0.7166129 0.6642396 0.3500000 )
318 Si tau( 318) = ( 0.7166129 0.6642396 0.4547465 )
319 Si tau( 319) = ( 0.7166129 0.6642396 0.5594931 )
320 Si tau( 320) = ( 0.7166129 0.6642396 0.6642396 )
321 Si tau( 321) = ( 0.4285599 0.4285599 0.4285599 )
322 Si tau( 322) = ( 0.4285599 0.4285599 0.5333065 )
323 Si tau( 323) = ( 0.4285599 0.4285599 0.6380530 )
324 Si tau( 324) = ( 0.4285599 0.4285599 0.7427996 )
325 Si tau( 325) = ( 0.4285599 0.5333065 0.4285599 )
326 Si tau( 326) = ( 0.4285599 0.5333065 0.5333065 )
327 Si tau( 327) = ( 0.4285599 0.5333065 0.6380530 )
328 Si tau( 328) = ( 0.4285599 0.5333065 0.7427996 )
329 Si tau( 329) = ( 0.4285599 0.6380530 0.4285599 )
330 Si tau( 330) = ( 0.4285599 0.6380530 0.5333065 )
331 Si tau( 331) = ( 0.4285599 0.6380530 0.6380530 )
332 Si tau( 332) = ( 0.4285599 0.6380530 0.7427996 )
333 Si tau( 333) = ( 0.4285599 0.7427996 0.4285599 )
334 Si tau( 334) = ( 0.4285599 0.7427996 0.5333065 )
335 Si tau( 335) = ( 0.4285599 0.7427996 0.6380530 )
336 Si tau( 336) = ( 0.4285599 0.7427996 0.7427996 )
337 Si tau( 337) = ( 0.5333065 0.4285599 0.4285599 )
338 Si tau( 338) = ( 0.5333065 0.4285599 0.5333065 )
339 Si tau( 339) = ( 0.5333065 0.4285599 0.6380530 )
340 Si tau( 340) = ( 0.5333065 0.4285599 0.7427996 )
341 Si tau( 341) = ( 0.5333065 0.5333065 0.4285599 )
342 Si tau( 342) = ( 0.5333065 0.5333065 0.5333065 )
343 Si tau( 343) = ( 0.5333065 0.5333065 0.6380530 )
344 Si tau( 344) = ( 0.5333065 0.5333065 0.7427996 )
345 Si tau( 345) = ( 0.5333065 0.6380530 0.4285599 )
346 Si tau( 346) = ( 0.5333065 0.6380530 0.5333065 )
347 Si tau( 347) = ( 0.5333065 0.6380530 0.6380530 )
348 Si tau( 348) = ( 0.5333065 0.6380530 0.7427996 )
349 Si tau( 349) = ( 0.5333065 0.7427996 0.4285599 )
350 Si tau( 350) = ( 0.5333065 0.7427996 0.5333065 )
351 Si tau( 351) = ( 0.5333065 0.7427996 0.6380530 )
352 Si tau( 352) = ( 0.5333065 0.7427996 0.7427996 )
353 Si tau( 353) = ( 0.6380530 0.4285599 0.4285599 )
354 Si tau( 354) = ( 0.6380530 0.4285599 0.5333065 )
355 Si tau( 355) = ( 0.6380530 0.4285599 0.6380530 )
356 Si tau( 356) = ( 0.6380530 0.4285599 0.7427996 )
357 Si tau( 357) = ( 0.6380530 0.5333065 0.4285599 )
358 Si tau( 358) = ( 0.6380530 0.5333065 0.5333065 )
359 Si tau( 359) = ( 0.6380530 0.5333065 0.6380530 )
360 Si tau( 360) = ( 0.6380530 0.5333065 0.7427996 )
361 Si tau( 361) = ( 0.6380530 0.6380530 0.4285599 )
362 Si tau( 362) = ( 0.6380530 0.6380530 0.5333065 )
363 Si tau( 363) = ( 0.6380530 0.6380530 0.6380530 )
364 Si tau( 364) = ( 0.6380530 0.6380530 0.7427996 )
365 Si tau( 365) = ( 0.6380530 0.7427996 0.4285599 )
366 Si tau( 366) = ( 0.6380530 0.7427996 0.5333065 )
367 Si tau( 367) = ( 0.6380530 0.7427996 0.6380530 )
368 Si tau( 368) = ( 0.6380530 0.7427996 0.7427996 )
369 Si tau( 369) = ( 0.7427996 0.4285599 0.4285599 )
370 Si tau( 370) = ( 0.7427996 0.4285599 0.5333065 )
371 Si tau( 371) = ( 0.7427996 0.4285599 0.6380530 )
372 Si tau( 372) = ( 0.7427996 0.4285599 0.7427996 )
373 Si tau( 373) = ( 0.7427996 0.5333065 0.4285599 )
374 Si tau( 374) = ( 0.7427996 0.5333065 0.5333065 )
375 Si tau( 375) = ( 0.7427996 0.5333065 0.6380530 )
376 Si tau( 376) = ( 0.7427996 0.5333065 0.7427996 )
377 Si tau( 377) = ( 0.7427996 0.6380530 0.4285599 )
378 Si tau( 378) = ( 0.7427996 0.6380530 0.5333065 )
379 Si tau( 379) = ( 0.7427996 0.6380530 0.6380530 )
380 Si tau( 380) = ( 0.7427996 0.6380530 0.7427996 )
381 Si tau( 381) = ( 0.7427996 0.7427996 0.4285599 )
382 Si tau( 382) = ( 0.7427996 0.7427996 0.5333065 )
383 Si tau( 383) = ( 0.7427996 0.7427996 0.6380530 )
384 Si tau( 384) = ( 0.7427996 0.7427996 0.7427996 )
385 Si tau( 385) = ( 0.4023733 0.4023733 0.4023733 )
386 Si tau( 386) = ( 0.4023733 0.4023733 0.5071198 )
387 Si tau( 387) = ( 0.4023733 0.4023733 0.6118664 )
388 Si tau( 388) = ( 0.4023733 0.4023733 0.7166129 )
389 Si tau( 389) = ( 0.4023733 0.5071198 0.4023733 )
390 Si tau( 390) = ( 0.4023733 0.5071198 0.5071198 )
391 Si tau( 391) = ( 0.4023733 0.5071198 0.6118664 )
392 Si tau( 392) = ( 0.4023733 0.5071198 0.7166129 )
393 Si tau( 393) = ( 0.4023733 0.6118664 0.4023733 )
394 Si tau( 394) = ( 0.4023733 0.6118664 0.5071198 )
395 Si tau( 395) = ( 0.4023733 0.6118664 0.6118664 )
396 Si tau( 396) = ( 0.4023733 0.6118664 0.7166129 )
397 Si tau( 397) = ( 0.4023733 0.7166129 0.4023733 )
398 Si tau( 398) = ( 0.4023733 0.7166129 0.5071198 )
399 Si tau( 399) = ( 0.4023733 0.7166129 0.6118664 )
400 Si tau( 400) = ( 0.4023733 0.7166129 0.7166129 )
401 Si tau( 401) = ( 0.5071198 0.4023733 0.4023733 )
402 Si tau( 402) = ( 0.5071198 0.4023733 0.5071198 )
403 Si tau( 403) = ( 0.5071198 0.4023733 0.6118664 )
404 Si tau( 404) = ( 0.5071198 0.4023733 0.7166129 )
405 Si tau( 405) = ( 0.5071198 0.5071198 0.4023733 )
406 Si tau( 406) = ( 0.5071198 0.5071198 0.5071198 )
407 Si tau( 407) = ( 0.5071198 0.5071198 0.6118664 )
408 Si tau( 408) = ( 0.5071198 0.5071198 0.7166129 )
409 Si tau( 409) = ( 0.5071198 0.6118664 0.4023733 )
410 Si tau( 410) = ( 0.5071198 0.6118664 0.5071198 )
411 Si tau( 411) = ( 0.5071198 0.6118664 0.6118664 )
412 Si tau( 412) = ( 0.5071198 0.6118664 0.7166129 )
413 Si tau( 413) = ( 0.5071198 0.7166129 0.4023733 )
414 Si tau( 414) = ( 0.5071198 0.7166129 0.5071198 )
415 Si tau( 415) = ( 0.5071198 0.7166129 0.6118664 )
416 Si tau( 416) = ( 0.5071198 0.7166129 0.7166129 )
417 Si tau( 417) = ( 0.6118664 0.4023733 0.4023733 )
418 Si tau( 418) = ( 0.6118664 0.4023733 0.5071198 )
419 Si tau( 419) = ( 0.6118664 0.4023733 0.6118664 )
420 Si tau( 420) = ( 0.6118664 0.4023733 0.7166129 )
421 Si tau( 421) = ( 0.6118664 0.5071198 0.4023733 )
422 Si tau( 422) = ( 0.6118664 0.5071198 0.5071198 )
423 Si tau( 423) = ( 0.6118664 0.5071198 0.6118664 )
424 Si tau( 424) = ( 0.6118664 0.5071198 0.7166129 )
425 Si tau( 425) = ( 0.6118664 0.6118664 0.4023733 )
426 Si tau( 426) = ( 0.6118664 0.6118664 0.5071198 )
427 Si tau( 427) = ( 0.6118664 0.6118664 0.6118664 )
428 Si tau( 428) = ( 0.6118664 0.6118664 0.7166129 )
429 Si tau( 429) = ( 0.6118664 0.7166129 0.4023733 )
430 Si tau( 430) = ( 0.6118664 0.7166129 0.5071198 )
431 Si tau( 431) = ( 0.6118664 0.7166129 0.6118664 )
432 Si tau( 432) = ( 0.6118664 0.7166129 0.7166129 )
433 Si tau( 433) = ( 0.7166129 0.4023733 0.4023733 )
434 Si tau( 434) = ( 0.7166129 0.4023733 0.5071198 )
435 Si tau( 435) = ( 0.7166129 0.4023733 0.6118664 )
436 Si tau( 436) = ( 0.7166129 0.4023733 0.7166129 )
437 Si tau( 437) = ( 0.7166129 0.5071198 0.4023733 )
438 Si tau( 438) = ( 0.7166129 0.5071198 0.5071198 )
439 Si tau( 439) = ( 0.7166129 0.5071198 0.6118664 )
440 Si tau( 440) = ( 0.7166129 0.5071198 0.7166129 )
441 Si tau( 441) = ( 0.7166129 0.6118664 0.4023733 )
442 Si tau( 442) = ( 0.7166129 0.6118664 0.5071198 )
443 Si tau( 443) = ( 0.7166129 0.6118664 0.6118664 )
444 Si tau( 444) = ( 0.7166129 0.6118664 0.7166129 )
445 Si tau( 445) = ( 0.7166129 0.7166129 0.4023733 )
446 Si tau( 446) = ( 0.7166129 0.7166129 0.5071198 )
447 Si tau( 447) = ( 0.7166129 0.7166129 0.6118664 )
448 Si tau( 448) = ( 0.7166129 0.7166129 0.7166129 )
449 Si tau( 449) = ( 0.4285599 0.3761866 0.3761866 )
450 Si tau( 450) = ( 0.4285599 0.3761866 0.4809332 )
451 Si tau( 451) = ( 0.4285599 0.3761866 0.5856798 )
452 Si tau( 452) = ( 0.4285599 0.3761866 0.6904263 )
453 Si tau( 453) = ( 0.4285599 0.4809332 0.3761866 )
454 Si tau( 454) = ( 0.4285599 0.4809332 0.4809332 )
455 Si tau( 455) = ( 0.4285599 0.4809332 0.5856798 )
456 Si tau( 456) = ( 0.4285599 0.4809332 0.6904263 )
457 Si tau( 457) = ( 0.4285599 0.5856798 0.3761866 )
458 Si tau( 458) = ( 0.4285599 0.5856798 0.4809332 )
459 Si tau( 459) = ( 0.4285599 0.5856798 0.5856798 )
460 Si tau( 460) = ( 0.4285599 0.5856798 0.6904263 )
461 Si tau( 461) = ( 0.4285599 0.6904263 0.3761866 )
462 Si tau( 462) = ( 0.4285599 0.6904263 0.4809332 )
463 Si tau( 463) = ( 0.4285599 0.6904263 0.5856798 )
464 Si tau( 464) = ( 0.4285599 0.6904263 0.6904263 )
465 Si tau( 465) = ( 0.5333065 0.3761866 0.3761866 )
466 Si tau( 466) = ( 0.5333065 0.3761866 0.4809332 )
467 Si tau( 467) = ( 0.5333065 0.3761866 0.5856798 )
468 Si tau( 468) = ( 0.5333065 0.3761866 0.6904263 )
469 Si tau( 469) = ( 0.5333065 0.4809332 0.3761866 )
470 Si tau( 470) = ( 0.5333065 0.4809332 0.4809332 )
471 Si tau( 471) = ( 0.5333065 0.4809332 0.5856798 )
472 Si tau( 472) = ( 0.5333065 0.4809332 0.6904263 )
473 Si tau( 473) = ( 0.5333065 0.5856798 0.3761866 )
474 Si tau( 474) = ( 0.5333065 0.5856798 0.4809332 )
475 Si tau( 475) = ( 0.5333065 0.5856798 0.5856798 )
476 Si tau( 476) = ( 0.5333065 0.5856798 0.6904263 )
477 Si tau( 477) = ( 0.5333065 0.6904263 0.3761866 )
478 Si tau( 478) = ( 0.5333065 0.6904263 0.4809332 )
479 Si tau( 479) = ( 0.5333065 0.6904263 0.5856798 )
480 Si tau( 480) = ( 0.5333065 0.6904263 0.6904263 )
481 Si tau( 481) = ( 0.6380530 0.3761866 0.3761866 )
482 Si tau( 482) = ( 0.6380530 0.3761866 0.4809332 )
483 Si tau( 483) = ( 0.6380530 0.3761866 0.5856798 )
484 Si tau( 484) = ( 0.6380530 0.3761866 0.6904263 )
485 Si tau( 485) = ( 0.6380530 0.4809332 0.3761866 )
486 Si tau( 486) = ( 0.6380530 0.4809332 0.4809332 )
487 Si tau( 487) = ( 0.6380530 0.4809332 0.5856798 )
488 Si tau( 488) = ( 0.6380530 0.4809332 0.6904263 )
489 Si tau( 489) = ( 0.6380530 0.5856798 0.3761866 )
490 Si tau( 490) = ( 0.6380530 0.5856798 0.4809332 )
491 Si tau( 491) = ( 0.6380530 0.5856798 0.5856798 )
492 Si tau( 492) = ( 0.6380530 0.5856798 0.6904263 )
493 Si tau( 493) = ( 0.6380530 0.6904263 0.3761866 )
494 Si tau( 494) = ( 0.6380530 0.6904263 0.4809332 )
495 Si tau( 495) = ( 0.6380530 0.6904263 0.5856798 )
496 Si tau( 496) = ( 0.6380530 0.6904263 0.6904263 )
497 Si tau( 497) = ( 0.7427996 0.3761866 0.3761866 )
498 Si tau( 498) = ( 0.7427996 0.3761866 0.4809332 )
499 Si tau( 499) = ( 0.7427996 0.3761866 0.5856798 )
500 Si tau( 500) = ( 0.7427996 0.3761866 0.6904263 )
501 Si tau( 501) = ( 0.7427996 0.4809332 0.3761866 )
502 Si tau( 502) = ( 0.7427996 0.4809332 0.4809332 )
503 Si tau( 503) = ( 0.7427996 0.4809332 0.5856798 )
504 Si tau( 504) = ( 0.7427996 0.4809332 0.6904263 )
505 Si tau( 505) = ( 0.7427996 0.5856798 0.3761866 )
506 Si tau( 506) = ( 0.7427996 0.5856798 0.4809332 )
507 Si tau( 507) = ( 0.7427996 0.5856798 0.5856798 )
508 Si tau( 508) = ( 0.7427996 0.5856798 0.6904263 )
509 Si tau( 509) = ( 0.7427996 0.6904263 0.3761866 )
510 Si tau( 510) = ( 0.7427996 0.6904263 0.4809332 )
511 Si tau( 511) = ( 0.7427996 0.6904263 0.5856798 )
512 Si tau( 512) = ( 0.7427996 0.6904263 0.6904263 )
number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.0100
cart. coord. in units 2pi/alat
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000
Dense grid: 9112691 G-vectors FFT dimensions: ( 270, 270, 270)
Dynamical RAM for wfc: 186.10 MB
Dynamical RAM for wfc (w. buffer): 186.10 MB
Dynamical RAM for str. fact: 1.45 MB
Dynamical RAM for local pot: 0.00 MB
Dynamical RAM for nlocal pot: 1668.38 MB
Dynamical RAM for qrad: 0.87 MB
Dynamical RAM for rho,v,vnew: 9.35 MB
Dynamical RAM for rhoin: 3.12 MB
Dynamical RAM for rho*nmix: 23.17 MB
Dynamical RAM for G-vectors: 6.16 MB
Dynamical RAM for h,s,v(r/c): 9.52 MB
Dynamical RAM for <psi|beta>: 144.56 MB
Dynamical RAM for psi: 744.40 MB
Dynamical RAM for hpsi: 744.40 MB
Dynamical RAM for wfcinit/wfcrot: 837.52 MB
Estimated static dynamical RAM per process > 1.84 GB
Estimated max dynamical RAM per process > 3.47 GB
Estimated total dynamical RAM > 333.07 GB
Initial potential from superposition of free atoms
starting charge 2047.6862, renormalised to 2048.0000
negative rho (up, down): 4.025E-02 0.000E+00
Starting wfcs are 2048 randomized atomic wfcs
total cpu time spent up to now is 226.7 secs
Self-consistent Calculation
iteration # 1 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3162 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
188699 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 1.472E-02 0.000E+00
total cpu time spent up to now is 644.2 secs
total energy = -4046.56277561 Ry
estimated scf accuracy < 251.13387729 Ry
iteration # 2 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3472 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
187726 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 5.846E-03 0.000E+00
total cpu time spent up to now is 1264.8 secs
total energy = -3710.47626495 Ry
estimated scf accuracy < 11027.94562986 Ry
iteration # 3 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3760 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
187256 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 8.0
negative rho (up, down): 3.193E-03 0.000E+00
total cpu time spent up to now is 2059.2 secs
total energy = -4093.14649293 Ry
estimated scf accuracy < 1362.87918216 Ry
iteration # 4 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186874 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 2.482E-03 0.000E+00
total cpu time spent up to now is 2357.5 secs
total energy = -4121.89870028 Ry
estimated scf accuracy < 244.91184877 Ry
iteration # 5 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186858 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 5.0
negative rho (up, down): 1.397E-03 0.000E+00
total cpu time spent up to now is 2645.5 secs
total energy = -4123.02358128 Ry
estimated scf accuracy < 429.85367568 Ry
iteration # 6 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186842 MiB available memory on the node where the printing process lives
------------------
ethr = 1.00E-02, avg # of iterations = 4.0
negative rho (up, down): 6.005E-04 0.000E+00
total cpu time spent up to now is 2897.4 secs
total energy = -4127.78649423 Ry
estimated scf accuracy < 54.75321651 Ry
iteration # 7 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186796 MiB available memory on the node where the printing process lives
------------------
ethr = 2.67E-03, avg # of iterations = 7.0
negative rho (up, down): 3.892E-04 0.000E+00
total cpu time spent up to now is 3207.0 secs
total energy = -4131.39901321 Ry
estimated scf accuracy < 48.58871351 Ry
iteration # 8 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186608 MiB available memory on the node where the printing process lives
------------------
ethr = 2.37E-03, avg # of iterations = 6.0
negative rho (up, down): 2.460E-04 0.000E+00
total cpu time spent up to now is 3466.4 secs
total energy = -4132.10643513 Ry
estimated scf accuracy < 23.33054490 Ry
iteration # 9 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186620 MiB available memory on the node where the printing process lives
------------------
ethr = 1.14E-03, avg # of iterations = 7.0
negative rho (up, down): 1.521E-04 0.000E+00
total cpu time spent up to now is 3737.9 secs
total energy = -4132.32406769 Ry
estimated scf accuracy < 13.64826320 Ry
iteration # 10 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186555 MiB available memory on the node where the printing process lives
------------------
ethr = 6.66E-04, avg # of iterations = 8.0
negative rho (up, down): 1.115E-04 0.000E+00
total cpu time spent up to now is 4006.1 secs
total energy = -4132.29951777 Ry
estimated scf accuracy < 4.10499318 Ry
iteration # 11 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186481 MiB available memory on the node where the printing process lives
------------------
ethr = 2.00E-04, avg # of iterations = 9.0
negative rho (up, down): 1.255E-04 0.000E+00
total cpu time spent up to now is 4342.7 secs
total energy = -4132.59990044 Ry
estimated scf accuracy < 11.45166096 Ry
iteration # 12 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186369 MiB available memory on the node where the printing process lives
------------------
ethr = 2.00E-04, avg # of iterations = 10.0
negative rho (up, down): 5.365E-05 0.000E+00
total cpu time spent up to now is 4647.0 secs
total energy = -4132.56190780 Ry
estimated scf accuracy < 5.54239429 Ry
iteration # 13 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186350 MiB available memory on the node where the printing process lives
------------------
ethr = 2.00E-04, avg # of iterations = 13.0
negative rho (up, down): 3.536E-05 0.000E+00
total cpu time spent up to now is 4952.4 secs
total energy = -4132.66451363 Ry
estimated scf accuracy < 4.15934132 Ry
iteration # 14 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186340 MiB available memory on the node where the printing process lives
------------------
ethr = 2.00E-04, avg # of iterations = 7.0
negative rho (up, down): 2.973E-05 0.000E+00
total cpu time spent up to now is 5213.9 secs
total energy = -4132.64116613 Ry
estimated scf accuracy < 1.59445446 Ry
iteration # 15 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186336 MiB available memory on the node where the printing process lives
------------------
ethr = 7.79E-05, avg # of iterations = 9.0
negative rho (up, down): 1.905E-05 0.000E+00
total cpu time spent up to now is 5527.6 secs
total energy = -4132.80572933 Ry
estimated scf accuracy < 2.72395848 Ry
iteration # 16 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186333 MiB available memory on the node where the printing process lives
------------------
ethr = 7.79E-05, avg # of iterations = 11.0
negative rho (up, down): 5.922E-06 0.000E+00
total cpu time spent up to now is 5804.1 secs
total energy = -4132.77450442 Ry
estimated scf accuracy < 2.20905603 Ry
iteration # 17 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186358 MiB available memory on the node where the printing process lives
------------------
ethr = 7.79E-05, avg # of iterations = 9.0
negative rho (up, down): 1.031E-05 0.000E+00
total cpu time spent up to now is 6070.1 secs
total energy = -4132.72573531 Ry
estimated scf accuracy < 1.58123833 Ry
iteration # 18 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186352 MiB available memory on the node where the printing process lives
------------------
ethr = 7.72E-05, avg # of iterations = 11.0
negative rho (up, down): 8.546E-06 0.000E+00
total cpu time spent up to now is 6355.8 secs
total energy = -4132.78487020 Ry
estimated scf accuracy < 0.94051317 Ry
iteration # 19 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186355 MiB available memory on the node where the printing process lives
------------------
ethr = 4.59E-05, avg # of iterations = 8.0
negative rho (up, down): 1.370E-05 0.000E+00
total cpu time spent up to now is 6620.6 secs
total energy = -4132.78926522 Ry
estimated scf accuracy < 0.59381984 Ry
iteration # 20 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186339 MiB available memory on the node where the printing process lives
------------------
ethr = 2.90E-05, avg # of iterations = 9.0
negative rho (up, down): 1.542E-05 0.000E+00
total cpu time spent up to now is 6891.3 secs
total energy = -4132.79487147 Ry
estimated scf accuracy < 0.37485420 Ry
iteration # 21 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186326 MiB available memory on the node where the printing process lives
------------------
ethr = 1.83E-05, avg # of iterations = 10.0
negative rho (up, down): 8.859E-06 0.000E+00
total cpu time spent up to now is 7178.0 secs
total energy = -4132.80219358 Ry
estimated scf accuracy < 0.35376230 Ry
iteration # 22 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186323 MiB available memory on the node where the printing process lives
------------------
ethr = 1.73E-05, avg # of iterations = 5.0
negative rho (up, down): 6.002E-06 0.000E+00
total cpu time spent up to now is 7430.3 secs
total energy = -4132.79677791 Ry
estimated scf accuracy < 0.30786912 Ry
iteration # 23 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186318 MiB available memory on the node where the printing process lives
------------------
ethr = 1.50E-05, avg # of iterations = 7.0
negative rho (up, down): 4.943E-06 0.000E+00
total cpu time spent up to now is 7690.4 secs
total energy = -4132.79595751 Ry
estimated scf accuracy < 0.18297038 Ry
iteration # 24 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186318 MiB available memory on the node where the printing process lives
------------------
ethr = 8.93E-06, avg # of iterations = 9.0
negative rho (up, down): 2.578E-06 0.000E+00
total cpu time spent up to now is 7960.5 secs
total energy = -4132.79555210 Ry
estimated scf accuracy < 0.08548128 Ry
iteration # 25 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186314 MiB available memory on the node where the printing process lives
------------------
ethr = 4.17E-06, avg # of iterations = 14.0
negative rho (up, down): 1.510E-06 0.000E+00
total cpu time spent up to now is 8301.3 secs
total energy = -4132.80387658 Ry
estimated scf accuracy < 0.20849060 Ry
iteration # 26 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186320 MiB available memory on the node where the printing process lives
------------------
ethr = 4.17E-06, avg # of iterations = 1.0
negative rho (up, down): 3.628E-07 0.000E+00
total cpu time spent up to now is 8533.0 secs
total energy = -4132.80089207 Ry
estimated scf accuracy < 0.17059291 Ry
iteration # 27 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186307 MiB available memory on the node where the printing process lives
------------------
ethr = 4.17E-06, avg # of iterations = 11.0
negative rho (up, down): 6.125E-07 0.000E+00
total cpu time spent up to now is 8815.9 secs
total energy = -4132.80158741 Ry
estimated scf accuracy < 0.10407057 Ry
iteration # 28 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186320 MiB available memory on the node where the printing process lives
------------------
ethr = 4.17E-06, avg # of iterations = 1.0
negative rho (up, down): 3.845E-07 0.000E+00
total cpu time spent up to now is 9048.6 secs
total energy = -4132.80322352 Ry
estimated scf accuracy < 0.08263900 Ry
iteration # 29 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186322 MiB available memory on the node where the printing process lives
------------------
ethr = 4.04E-06, avg # of iterations = 7.0
negative rho (up, down): 2.071E-06 0.000E+00
total cpu time spent up to now is 9307.6 secs
total energy = -4132.79814185 Ry
estimated scf accuracy < 0.07998417 Ry
iteration # 30 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186347 MiB available memory on the node where the printing process lives
------------------
ethr = 3.91E-06, avg # of iterations = 10.0
negative rho (up, down): 1.067E-06 0.000E+00
total cpu time spent up to now is 9613.1 secs
total energy = -4132.79875530 Ry
estimated scf accuracy < 0.17847374 Ry
iteration # 31 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186327 MiB available memory on the node where the printing process lives
------------------
ethr = 3.91E-06, avg # of iterations = 12.0
negative rho (up, down): 9.051E-07 0.000E+00
total cpu time spent up to now is 9900.7 secs
total energy = -4132.80168907 Ry
estimated scf accuracy < 0.04308005 Ry
iteration # 32 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186324 MiB available memory on the node where the printing process lives
------------------
ethr = 2.10E-06, avg # of iterations = 2.0
negative rho (up, down): 2.800E-07 0.000E+00
total cpu time spent up to now is 10136.8 secs
total energy = -4132.79987950 Ry
estimated scf accuracy < 0.04017336 Ry
iteration # 33 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186328 MiB available memory on the node where the printing process lives
------------------
ethr = 1.96E-06, avg # of iterations = 14.0
total cpu time spent up to now is 10437.2 secs
total energy = -4132.80105665 Ry
estimated scf accuracy < 0.01886803 Ry
iteration # 34 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186323 MiB available memory on the node where the printing process lives
------------------
ethr = 9.21E-07, avg # of iterations = 13.0
negative rho (up, down): 1.651E-07 0.000E+00
total cpu time spent up to now is 10800.4 secs
total energy = -4132.80245462 Ry
estimated scf accuracy < 0.18140983 Ry
iteration # 35 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186249 MiB available memory on the node where the printing process lives
------------------
ethr = 9.21E-07, avg # of iterations = 10.0
negative rho (up, down): 1.656E-07 0.000E+00
total cpu time spent up to now is 11103.0 secs
total energy = -4132.80395580 Ry
estimated scf accuracy < 0.04342678 Ry
iteration # 36 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186251 MiB available memory on the node where the printing process lives
------------------
ethr = 9.21E-07, avg # of iterations = 1.0
negative rho (up, down): 2.484E-07 0.000E+00
total cpu time spent up to now is 11334.6 secs
total energy = -4132.80225253 Ry
estimated scf accuracy < 0.04005967 Ry
iteration # 37 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186265 MiB available memory on the node where the printing process lives
------------------
ethr = 9.21E-07, avg # of iterations = 7.0
negative rho (up, down): 2.112E-07 0.000E+00
total cpu time spent up to now is 11596.1 secs
total energy = -4132.80230438 Ry
estimated scf accuracy < 0.01501078 Ry
iteration # 38 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186263 MiB available memory on the node where the printing process lives
------------------
ethr = 7.33E-07, avg # of iterations = 6.0
negative rho (up, down): 1.438E-07 0.000E+00
total cpu time spent up to now is 11852.6 secs
total energy = -4132.80252693 Ry
estimated scf accuracy < 0.00812484 Ry
iteration # 39 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186250 MiB available memory on the node where the printing process lives
------------------
ethr = 3.97E-07, avg # of iterations = 11.0
negative rho (up, down): 1.716E-07 0.000E+00
total cpu time spent up to now is 12135.0 secs
total energy = -4132.80264272 Ry
estimated scf accuracy < 0.00311875 Ry
iteration # 40 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186250 MiB available memory on the node where the printing process lives
------------------
ethr = 1.52E-07, avg # of iterations = 13.0
negative rho (up, down): 1.571E-07 0.000E+00
total cpu time spent up to now is 12463.0 secs
total energy = -4132.80292895 Ry
estimated scf accuracy < 0.00343839 Ry
iteration # 41 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186237 MiB available memory on the node where the printing process lives
------------------
ethr = 1.52E-07, avg # of iterations = 5.0
negative rho (up, down): 1.242E-07 0.000E+00
total cpu time spent up to now is 12712.9 secs
total energy = -4132.80293027 Ry
estimated scf accuracy < 0.00155299 Ry
iteration # 42 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186242 MiB available memory on the node where the printing process lives
------------------
ethr = 7.58E-08, avg # of iterations = 13.0
negative rho (up, down): 1.693E-07 0.000E+00
total cpu time spent up to now is 13030.0 secs
total energy = -4132.80290766 Ry
estimated scf accuracy < 0.00368879 Ry
iteration # 43 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186261 MiB available memory on the node where the printing process lives
------------------
ethr = 7.58E-08, avg # of iterations = 16.0
negative rho (up, down): 4.938E-08 0.000E+00
total cpu time spent up to now is 13436.2 secs
total energy = -4132.80109428 Ry
estimated scf accuracy < 0.05556735 Ry
iteration # 44 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186094 MiB available memory on the node where the printing process lives
------------------
ethr = 7.58E-08, avg # of iterations = 14.0
negative rho (up, down): 4.859E-08 0.000E+00
total cpu time spent up to now is 13883.9 secs
total energy = -4132.80267715 Ry
estimated scf accuracy < 0.01327864 Ry
iteration # 45 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186102 MiB available memory on the node where the printing process lives
------------------
ethr = 7.58E-08, avg # of iterations = 12.0
negative rho (up, down): 4.233E-08 0.000E+00
total cpu time spent up to now is 14228.6 secs
total energy = -4132.80298201 Ry
estimated scf accuracy < 0.00350709 Ry
iteration # 46 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186090 MiB available memory on the node where the printing process lives
------------------
ethr = 7.58E-08, avg # of iterations = 14.0
negative rho (up, down): 3.254E-08 0.000E+00
total cpu time spent up to now is 14517.2 secs
total energy = -4132.80300269 Ry
estimated scf accuracy < 0.00198504 Ry
iteration # 47 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186097 MiB available memory on the node where the printing process lives
------------------
ethr = 7.58E-08, avg # of iterations = 1.0
negative rho (up, down): 4.918E-08 0.000E+00
total cpu time spent up to now is 14749.1 secs
total energy = -4132.80299094 Ry
estimated scf accuracy < 0.00201182 Ry
iteration # 48 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186106 MiB available memory on the node where the printing process lives
------------------
ethr = 7.58E-08, avg # of iterations = 1.0
negative rho (up, down): 1.077E-07 0.000E+00
total cpu time spent up to now is 14981.2 secs
total energy = -4132.80286380 Ry
estimated scf accuracy < 0.00183653 Ry
iteration # 49 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186096 MiB available memory on the node where the printing process lives
------------------
ethr = 7.58E-08, avg # of iterations = 11.0
negative rho (up, down): 5.634E-08 0.000E+00
total cpu time spent up to now is 15317.3 secs
total energy = -4132.80277829 Ry
estimated scf accuracy < 0.01486841 Ry
iteration # 50 ecut= 29.00 Ry beta= 0.30
Davidson diagonalization with overlap
---- Real-time Memory Report at c_bands before calling an iterative solver
3892 MiB given to the printing process from OS
0 MiB allocation reported by mallinfo(arena+hblkhd)
186097 MiB available memory on the node where the printing process lives
------------------
ethr = 7.58E-08, avg # of iterations = 13.0
total cpu time spent up to now is 15639.4 secs
End of self-consistent calculation
k = 0.0000 0.0000 0.0000 (****** PWs) bands (ev):
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-9.6329 -9.5933 -9.5914 -9.5914 -9.5718 -9.5718 -9.5547 -9.5337
-9.5337 -9.5082 -9.4917 -9.4917 -9.4553 -9.4553 -9.4257 -9.4085
-9.4085 -9.4049 -9.3818 -9.3617 -9.3617 -9.3396 -9.3278 -9.3145
-9.2946 -9.2946 -9.2464 -9.2430 -9.2430 -9.2314 -9.2120 -9.2120
-9.1753 -9.1753 -9.1600 -9.1265 -9.1265 -9.1033 -9.0983 -9.0983
-9.0941 -9.0939 -9.0683 -9.0683 -9.0223 -9.0223 -9.0076 -8.9786
-8.9518 -8.9518 -8.9467 -8.9433 -8.9433 -8.9182 -8.9182 -8.9095
-8.8766 -8.8766 -8.8558 -8.8401 -8.8401 -8.8013 -8.7989 -8.7989
-8.7662 -8.7497 -8.7410 -8.7410 -8.7210 -8.7041 -8.7041 -8.6859
-8.6859 -8.6842 -8.6507 -8.6286 -8.6286 -8.6015 -8.6015 -8.5979
-8.5925 -8.5653 -8.5653 -8.5573 -8.5502 -8.5502 -8.5429 -8.5290
-8.5290 -8.4577 -8.4577 -8.4192 -8.4180 -8.4089 -8.4089 -8.3848
-8.3848 -8.3691 -8.3691 -8.3563 -8.3442 -8.3442 -8.3335 -8.2934
-8.2934 -8.2851 -8.2757 -8.2682 -8.2463 -8.2463 -8.1865 -8.1820
-8.1820 -8.1676 -8.1676 -8.1487 -8.1135 -8.1135 -8.0932 -8.0844
-8.0829 -8.0829 -8.0749 -8.0453 -8.0453 -8.0294 -8.0230 -8.0230
-8.0073 -7.9941 -7.9941 -7.9607 -7.9607 -7.9549 -7.9454 -7.9270
-7.9126 -7.9126 -7.8948 -7.8948 -7.8877 -7.8786 -7.8786 -7.8456
-7.8362 -7.8250 -7.8250 -7.7930 -7.7921 -7.7921 -7.7798 -7.7701
-7.7701 -7.7208 -7.7208 -7.7156 -7.7144 -7.7144 -7.6653 -7.6618
-7.6618 -7.6456 -7.6282 -7.6282 -7.6270 -7.5828 -7.5796 -7.5796
-7.5637 -7.5428 -7.5428 -7.5320 -7.5080 -7.5019 -7.5019 -7.4887
-7.4887 -7.4618 -7.4618 -7.4426 -7.4186 -7.4186 -7.4056 -7.4056
-7.3851 -7.3756 -7.3706 -7.3706 -7.3599 -7.3116 -7.3116 -7.2730
-7.2730 -7.2450 -7.2358 -7.2222 -7.2222 -7.2071 -7.2071 -7.1787
-7.1787 -7.1607 -7.1568 -7.1295 -7.1295 -7.0969 -7.0863 -7.0573
-7.0573 -7.0350 -7.0350 -7.0296 -7.0296 -7.0092 -7.0092 -6.9711
-6.9442 -6.9442 -6.9393 -6.9350 -6.9293 -6.9125 -6.9088 -6.9079
-6.9079 -6.8882 -6.8882 -6.8407 -6.8407 -6.8405 -6.8405 -6.8109
-6.8109 -6.7987 -6.7978 -6.7737 -6.7530 -6.7530 -6.7373 -6.7373
-6.7356 -6.7090 -6.6883 -6.6883 -6.6634 -6.6579 -6.6579 -6.6316
-6.6316 -6.6129 -6.6023 -6.6023 -6.5629 -6.5629 -6.5389 -6.5351
-6.5351 -6.5205 -6.5205 -6.5165 -6.5039 -6.4953 -6.4953 -6.4900
-6.4418 -6.4312 -6.4312 -6.3812 -6.3566 -6.3566 -6.3260 -6.3260
-6.3140 -6.3101 -6.2871 -6.2871 -6.2658 -6.2658 -6.2277 -6.2277
-6.2116 -6.2019 -6.1843 -6.1843 -6.1745 -6.1745 -6.1396 -6.1090
-6.1090 -6.1070 -6.0743 -6.0494 -6.0485 -6.0485 -6.0401 -6.0357
-6.0087 -6.0087 -5.9921 -5.9921 -5.9863 -5.9863 -5.9564 -5.9564
-5.9368 -5.9368 -5.9312 -5.9238 -5.8710 -5.8682 -5.8682 -5.8469
-5.8273 -5.8273 -5.8086 -5.8086 -5.7878 -5.7878 -5.7447 -5.7429
-5.7422 -5.7422 -5.7077 -5.7077 -5.7077 -5.6789 -5.6550 -5.6550
-5.6431 -5.6431 -5.6376 -5.6329 -5.6198 -5.6195 -5.6195 -5.5885
-5.5885 -5.5800 -5.5375 -5.5375 -5.5298 -5.5156 -5.4937 -5.4934
-5.4934 -5.4806 -5.4532 -5.4532 -5.4064 -5.4064 -5.3978 -5.3798
-5.3798 -5.3607 -5.3607 -5.3311 -5.3304 -5.3135 -5.3135 -5.2854
-5.2854 -5.2835 -5.2772 -5.2571 -5.2571 -5.2342 -5.2135 -5.2135
-5.1756 -5.1756 -5.1725 -5.1725 -5.1714 -5.1469 -5.1469 -5.1444
-5.1347 -5.0977 -5.0977 -5.0904 -5.0739 -5.0739 -5.0621 -5.0579
-5.0579 -5.0542 -5.0178 -5.0053 -5.0053 -4.9892 -4.9892 -4.9804
-4.9681 -4.9557 -4.9557 -4.9385 -4.9372 -4.8844 -4.8844 -4.8741
-4.8741 -4.8476 -4.8369 -4.8320 -4.8320 -4.8270 -4.8270 -4.8011
-4.8004 -4.7794 -4.7794 -4.7569 -4.7495 -4.7495 -4.7419 -4.7419
-4.7344 -4.7305 -4.7055 -4.7055 -4.6877 -4.6877 -4.6678 -4.6678
-4.6650 -4.6392 -4.6349 -4.6194 -4.6194 -4.5545 -4.5523 -4.5441
-4.5441 -4.5341 -4.5341 -4.5178 -4.5075 -4.5020 -4.5020 -4.4750
-4.4750 -4.4459 -4.4427 -4.4427 -4.4220 -4.4220 -4.4088 -4.4088
-4.3934 -4.3917 -4.3628 -4.3628 -4.3331 -4.3213 -4.3213 -4.3086
-4.2979 -4.2763 -4.2763 -4.2755 -4.2552 -4.2552 -4.2478 -4.2442
-4.2442 -4.2220 -4.2220 -4.2037 -4.1884 -4.1884 -4.1702 -4.1702
-4.1621 -4.1360 -4.1232 -4.1232 -4.1210 -4.1210 -4.1084 -4.0935
-4.0902 -4.0902 -4.0872 -4.0592 -4.0545 -4.0545 -4.0270 -4.0270
-4.0264 -4.0169 -4.0169 -4.0162 -4.0086 -3.9719 -3.9549 -3.9434
-3.9434 -3.9323 -3.9323 -3.9172 -3.9172 -3.9047 -3.8837 -3.8837
-3.8685 -3.8685 -3.8565 -3.8565 -3.8528 -3.8041 -3.8041 -3.7993
-3.7916 -3.7686 -3.7650 -3.7650 -3.7308 -3.7308 -3.7255 -3.6798
-3.6798 -3.6769 -3.6635 -3.6635 -3.6502 -3.6456 -3.6416 -3.6416
-3.6347 -3.6225 -3.6019 -3.6019 -3.5821 -3.5821 -3.5776 -3.5764
-3.5621 -3.5621 -3.5569 -3.5463 -3.5374 -3.5374 -3.5216 -3.5039
-3.5039 -3.4714 -3.4714 -3.4492 -3.4492 -3.4415 -3.4346 -3.4287
-3.4287 -3.4224 -3.4224 -3.4063
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999
0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999
0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9998
0.9998 0.9998 0.9998 0.9998 0.9997 0.9997 0.9997 0.9996
0.9996 0.9996 0.9996 0.9995 0.9995 0.9995 0.9994 0.9994
0.9994 0.9993 0.9993 0.9992 0.9991 0.9991 0.9990 0.9990
0.9990 0.9987 0.9986 0.9986 0.9986 0.9986 0.9985 0.9983
0.9982 0.9982 0.9982 0.9978 0.9977 0.9977 0.9972 0.9972
0.9972 0.9970 0.9970 0.9970 0.9968 0.9958 0.9953 0.9948
0.9948 0.9944 0.9944 0.9938 0.9938 0.9932 0.9920 0.9920
0.9911 0.9911 0.9903 0.9903 0.9900 0.9858 0.9858 0.9853
0.9844 0.9816 0.9811 0.9811 0.9759 0.9759 0.9749 0.9653
0.9653 0.9645 0.9610 0.9610 0.9572 0.9558 0.9545 0.9545
0.9523 0.9480 0.9401 0.9401 0.9313 0.9313 0.9291 0.9285
0.9213 0.9213 0.9185 0.9124 0.9071 0.9071 0.8968 0.8841
0.8841 0.8573 0.8573 0.8361 0.8361 0.8283 0.8209 0.8144
0.8144 0.8074 0.8074 0.7882
the Fermi energy is -3.2274 ev
! total energy = -4132.80144444 Ry
estimated scf accuracy < 0.00166553 Ry
smearing contrib. (-TS) = -0.26624871 Ry
internal energy E=F+TS = -4132.53519573 Ry
The total energy is F=E-TS. E is the sum of the following terms:
one-electron contribution = -198789.64605631 Ry
hartree contribution = 99595.46224970 Ry
xc contribution = -1770.30124934 Ry
ewald contribution = 96831.94986022 Ry
convergence has been achieved in 50 iterations
Forces acting on atoms (cartesian axes, Ry/au):
atom 1 type 1 force = -0.29255866 -0.29255866 -0.34856332
atom 2 type 1 force = -0.29886301 -0.29886301 -0.35453040
atom 3 type 1 force = -0.30080454 -0.30080454 -0.35271519
atom 4 type 1 force = -0.26424110 -0.26424110 -0.30097240
atom 5 type 1 force = -0.61976672 -0.00579203 -0.02149103
atom 6 type 1 force = -0.62390582 -0.00180091 0.00141803
atom 7 type 1 force = -0.62160481 -0.00458728 0.00131420
atom 8 type 1 force = -0.58294191 0.05418132 0.01715637
atom 9 type 1 force = -0.62682741 -0.00648876 -0.02496164
atom 10 type 1 force = -0.62455152 0.00119152 0.00153735
atom 11 type 1 force = -0.62555202 -0.00024631 -0.00052383
atom 12 type 1 force = -0.58473258 0.06197684 0.01321211
atom 13 type 1 force = -0.62156871 -0.02580327 -0.01975724
atom 14 type 1 force = -0.62179095 -0.00464641 -0.00059642
atom 15 type 1 force = -0.62384276 -0.00809909 -0.00129448
atom 16 type 1 force = -0.58853324 0.06203177 0.01276040
atom 17 type 1 force = -0.00579203 -0.61976672 -0.02149103
atom 18 type 1 force = -0.00180091 -0.62390582 0.00141803
atom 19 type 1 force = -0.00458728 -0.62160481 0.00131420
atom 20 type 1 force = 0.05418132 -0.58294191 0.01715637
atom 21 type 1 force = -0.00061431 -0.00061431 -0.00798069
atom 22 type 1 force = 0.00028743 0.00028743 -0.00071330
atom 23 type 1 force = -0.00308372 -0.00308372 -0.00386722
atom 24 type 1 force = 0.00275518 0.00275518 0.02738198
atom 25 type 1 force = -0.00051814 -0.00190811 -0.01457706
atom 26 type 1 force = -0.00331200 -0.00115237 0.00138886
atom 27 type 1 force = -0.00494916 -0.00083066 -0.00043041
atom 28 type 1 force = -0.00018445 -0.00173965 0.03410833
atom 29 type 1 force = -0.00007736 -0.00100005 -0.01946385
atom 30 type 1 force = -0.00466713 0.00681350 0.00260168
atom 31 type 1 force = -0.00449553 0.00723467 0.00090739
atom 32 type 1 force = 0.00325965 0.00800941 0.03797529
atom 33 type 1 force = -0.00648876 -0.62682741 -0.02496164
atom 34 type 1 force = 0.00119152 -0.62455152 0.00153735
atom 35 type 1 force = -0.00024631 -0.62555202 -0.00052383
atom 36 type 1 force = 0.06197684 -0.58473258 0.01321211
atom 37 type 1 force = -0.00190811 -0.00051814 -0.01457706
atom 38 type 1 force = -0.00115237 -0.00331200 0.00138886
atom 39 type 1 force = -0.00083066 -0.00494916 -0.00043041
atom 40 type 1 force = -0.00173965 -0.00018445 0.03410833
atom 41 type 1 force = 0.00182343 0.00182343 -0.01646768
atom 42 type 1 force = 0.00016108 0.00016108 0.00098724
atom 43 type 1 force = -0.00083897 -0.00083897 -0.00180787
atom 44 type 1 force = -0.00013269 -0.00013269 0.04032307
atom 45 type 1 force = 0.00214533 0.00408992 -0.01739472
atom 46 type 1 force = -0.00057466 0.00467275 0.00181488
atom 47 type 1 force = -0.00032858 0.00266011 -0.00379296
atom 48 type 1 force = 0.00592012 0.00740890 0.03424613
atom 49 type 1 force = -0.02580327 -0.62156871 -0.01975724
atom 50 type 1 force = -0.00464641 -0.62179095 -0.00059642
atom 51 type 1 force = -0.00809909 -0.62384276 -0.00129448
atom 52 type 1 force = 0.06203177 -0.58853324 0.01276040
atom 53 type 1 force = -0.00100005 -0.00007736 -0.01946385
atom 54 type 1 force = 0.00681350 -0.00466713 0.00260168
atom 55 type 1 force = 0.00723467 -0.00449553 0.00090739
atom 56 type 1 force = 0.00800941 0.00325965 0.03797529
atom 57 type 1 force = 0.00408992 0.00214533 -0.01739472
atom 58 type 1 force = 0.00467275 -0.00057466 0.00181488
atom 59 type 1 force = 0.00266011 -0.00032858 -0.00379296
atom 60 type 1 force = 0.00740890 0.00592012 0.03424613
atom 61 type 1 force = 0.00798970 0.00798970 -0.02304481
atom 62 type 1 force = 0.00133192 0.00133192 -0.00041072
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atom 66 type 1 force = -0.03309460 -0.00208883 -0.00461011
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atom 384 type 1 force = 0.29322406 0.29322406 0.29322406
atom 385 type 1 force = -0.02137714 -0.02137714 -0.02137714
atom 386 type 1 force = -0.01479313 -0.01479313 -0.00107577
atom 387 type 1 force = -0.01071610 -0.01071610 0.00618367
atom 388 type 1 force = -0.02243735 -0.02243735 0.03085825
atom 389 type 1 force = -0.01479313 -0.00107577 -0.01479313
atom 390 type 1 force = -0.01550020 -0.00124330 -0.00124330
atom 391 type 1 force = -0.01592470 0.00355021 -0.00543611
atom 392 type 1 force = -0.02129739 -0.00016558 0.03745261
atom 393 type 1 force = -0.01071610 0.00618367 -0.01071610
atom 394 type 1 force = -0.01592470 -0.00543611 0.00355021
atom 395 type 1 force = -0.01692180 0.00171739 0.00171739
atom 396 type 1 force = -0.02483630 0.00676006 0.03853626
atom 397 type 1 force = -0.02243735 0.03085825 -0.02243735
atom 398 type 1 force = -0.02129739 0.03745261 -0.00016558
atom 399 type 1 force = -0.02483630 0.03853626 0.00676006
atom 400 type 1 force = -0.04243997 0.01898452 0.01898452
atom 401 type 1 force = -0.00107577 -0.01479313 -0.01479313
atom 402 type 1 force = -0.00124330 -0.01550020 -0.00124330
atom 403 type 1 force = 0.00355021 -0.01592470 -0.00543611
atom 404 type 1 force = -0.00016558 -0.02129739 0.03745261
atom 405 type 1 force = -0.00124330 -0.00124330 -0.01550020
atom 406 type 1 force = 0.00044916 0.00044916 0.00044916
atom 407 type 1 force = 0.00040792 0.00040792 -0.00052457
atom 408 type 1 force = 0.00132118 0.00132118 0.03432095
atom 409 type 1 force = 0.00355021 -0.00543611 -0.01592470
atom 410 type 1 force = 0.00040792 -0.00052457 0.00040792
atom 411 type 1 force = 0.00308261 0.00254484 0.00254484
atom 412 type 1 force = -0.00151230 0.00405706 0.03982071
atom 413 type 1 force = -0.00016558 0.03745261 -0.02129739
atom 414 type 1 force = 0.00132118 0.03432095 0.00132118
atom 415 type 1 force = -0.00151230 0.03982071 0.00405706
atom 416 type 1 force = -0.01115162 0.00110088 0.00110088
atom 417 type 1 force = 0.00618367 -0.01071610 -0.01071610
atom 418 type 1 force = -0.00543611 -0.01592470 0.00355021
atom 419 type 1 force = 0.00171739 -0.01692180 0.00171739
atom 420 type 1 force = 0.00676006 -0.02483630 0.03853626
atom 421 type 1 force = -0.00543611 0.00355021 -0.01592470
atom 422 type 1 force = -0.00052457 0.00040792 0.00040792
atom 423 type 1 force = 0.00254484 0.00308261 0.00254484
atom 424 type 1 force = 0.00405706 -0.00151230 0.03982071
atom 425 type 1 force = 0.00171739 0.00171739 -0.01692180
atom 426 type 1 force = 0.00254484 0.00254484 0.00308261
atom 427 type 1 force = 0.00309932 0.00309932 0.00309932
atom 428 type 1 force = 0.00362442 0.00362442 0.03062278
atom 429 type 1 force = 0.00676006 0.03853626 -0.02483630
atom 430 type 1 force = 0.00405706 0.03982071 -0.00151230
atom 431 type 1 force = 0.00362442 0.03062278 0.00362442
atom 432 type 1 force = -0.01320810 0.00326785 0.00326785
atom 433 type 1 force = 0.03085825 -0.02243735 -0.02243735
atom 434 type 1 force = 0.03745261 -0.02129739 -0.00016558
atom 435 type 1 force = 0.03853626 -0.02483630 0.00676006
atom 436 type 1 force = 0.01898452 -0.04243997 0.01898452
atom 437 type 1 force = 0.03745261 -0.00016558 -0.02129739
atom 438 type 1 force = 0.03432095 0.00132118 0.00132118
atom 439 type 1 force = 0.03982071 -0.00151230 0.00405706
atom 440 type 1 force = 0.00110088 -0.01115162 0.00110088
atom 441 type 1 force = 0.03853626 0.00676006 -0.02483630
atom 442 type 1 force = 0.03982071 0.00405706 -0.00151230
atom 443 type 1 force = 0.03062278 0.00362442 0.00362442
atom 444 type 1 force = 0.00326785 -0.01320810 0.00326785
atom 445 type 1 force = 0.01898452 0.01898452 -0.04243997
atom 446 type 1 force = 0.00110088 0.00110088 -0.01115162
atom 447 type 1 force = 0.00326785 0.00326785 -0.01320810
atom 448 type 1 force = -0.00384325 -0.00384325 -0.00384325
atom 449 type 1 force = 0.00370878 -0.00938586 -0.00938586
atom 450 type 1 force = -0.00208883 -0.03309460 -0.00461011
atom 451 type 1 force = -0.00460670 -0.03639299 -0.00370188
atom 452 type 1 force = -0.00861772 -0.04022585 0.01667679
atom 453 type 1 force = -0.00208883 -0.00461011 -0.03309460
atom 454 type 1 force = -0.00472117 0.00080021 0.00080021
atom 455 type 1 force = -0.00553376 0.00083508 0.00046257
atom 456 type 1 force = -0.00750562 -0.00206935 0.02157922
atom 457 type 1 force = -0.00460670 -0.00370188 -0.03639299
atom 458 type 1 force = -0.00553376 0.00046257 0.00083508
atom 459 type 1 force = -0.00325396 -0.00240113 -0.00240113
atom 460 type 1 force = 0.00010221 -0.00657137 0.01678642
atom 461 type 1 force = -0.00861772 0.01667679 -0.04022585
atom 462 type 1 force = -0.00750562 0.02157922 -0.00206935
atom 463 type 1 force = 0.00010221 0.01678642 -0.00657137
atom 464 type 1 force = -0.00212380 0.00439564 0.00439564
atom 465 type 1 force = 0.01647715 -0.00682034 -0.00682034
atom 466 type 1 force = -0.00072428 -0.03318874 0.00129312
atom 467 type 1 force = -0.00293356 -0.03187500 0.00156327
atom 468 type 1 force = -0.00564779 -0.03890782 0.02288159
atom 469 type 1 force = -0.00072428 0.00129312 -0.03318874
atom 470 type 1 force = -0.00049797 0.00299702 0.00299702
atom 471 type 1 force = -0.00029956 0.00018034 0.00093124
atom 472 type 1 force = -0.00406044 0.00149400 0.01745424
atom 473 type 1 force = -0.00293356 0.00156327 -0.03187500
atom 474 type 1 force = -0.00029956 0.00093124 0.00018034
atom 475 type 1 force = 0.00114726 -0.00275748 -0.00275748
atom 476 type 1 force = 0.00281752 -0.00137311 0.01323700
atom 477 type 1 force = -0.00564779 0.02288159 -0.03890782
atom 478 type 1 force = -0.00406044 0.01745424 0.00149400
atom 479 type 1 force = 0.00281752 0.01323700 -0.00137311
atom 480 type 1 force = -0.00013793 0.01104498 0.01104498
atom 481 type 1 force = 0.02442127 -0.01336403 -0.01336403
atom 482 type 1 force = 0.00125307 -0.02987892 0.00154743
atom 483 type 1 force = -0.00082620 -0.03267769 0.00585115
atom 484 type 1 force = -0.00544045 -0.03858085 0.02446514
atom 485 type 1 force = 0.00125307 0.00154743 -0.02987892
atom 486 type 1 force = 0.00893036 -0.00220097 -0.00220097
atom 487 type 1 force = 0.00258994 0.00032326 -0.00099648
atom 488 type 1 force = 0.00216118 0.00034637 0.00855996
atom 489 type 1 force = -0.00082620 0.00585115 -0.03267769
atom 490 type 1 force = 0.00258994 -0.00099648 0.00032326
atom 491 type 1 force = 0.00198528 -0.00016936 -0.00016936
atom 492 type 1 force = -0.00169077 -0.00018238 0.01429096
atom 493 type 1 force = -0.00544045 0.02446514 -0.03858085
atom 494 type 1 force = 0.00216118 0.00855996 0.00034637
atom 495 type 1 force = -0.00169077 0.01429096 -0.00018238
atom 496 type 1 force = -0.00571004 0.01126738 0.01126738
atom 497 type 1 force = 0.56106472 -0.04671020 -0.04671020
atom 498 type 1 force = 0.58707921 -0.01348606 -0.05894884
atom 499 type 1 force = 0.58998001 -0.01610084 -0.05591807
atom 500 type 1 force = 0.59658526 0.01995710 -0.05410996
atom 501 type 1 force = 0.58707921 -0.05894884 -0.01348606
atom 502 type 1 force = 0.61890267 -0.00032543 -0.00032543
atom 503 type 1 force = 0.62646927 -0.00025909 -0.00257737
atom 504 type 1 force = 0.62642328 0.00417130 0.02924783
atom 505 type 1 force = 0.58998001 -0.05591807 -0.01610084
atom 506 type 1 force = 0.62646927 -0.00257737 -0.00025909
atom 507 type 1 force = 0.62427114 0.00121558 0.00121558
atom 508 type 1 force = 0.62573763 0.00709456 0.02495542
atom 509 type 1 force = 0.59658526 -0.05410996 0.01995710
atom 510 type 1 force = 0.62642328 0.02924783 0.00417130
atom 511 type 1 force = 0.62573763 0.02495542 0.00709456
atom 512 type 1 force = 0.62364473 0.01769284 0.01769284
The non-local contrib. to forces
atom 1 type 1 force = -0.17223461 -0.17223461 -0.29473682
atom 2 type 1 force = -0.17855597 -0.17855597 -0.28677007
atom 3 type 1 force = -0.17931885 -0.17931885 -0.28912937
atom 4 type 1 force = -0.21110000 -0.21110000 -0.23569494
atom 5 type 1 force = -0.56798357 -0.02474705 -0.02322343
atom 6 type 1 force = -0.56081466 0.00682017 0.00420572
atom 7 type 1 force = -0.56657731 0.02187342 -0.00813300
atom 8 type 1 force = -0.56864546 0.01501135 0.00430272
atom 9 type 1 force = -0.56493098 -0.02896207 -0.01829877
atom 10 type 1 force = -0.57026081 0.00362229 0.00874652
atom 11 type 1 force = -0.57324152 -0.00221252 -0.00855965
atom 12 type 1 force = -0.56788944 0.00887972 -0.00136990
atom 13 type 1 force = -0.55417447 -0.06832620 -0.02559996
atom 14 type 1 force = -0.56752799 -0.03428359 0.00603959
atom 15 type 1 force = -0.55721308 -0.02674930 -0.01653399
atom 16 type 1 force = -0.55073695 0.02614650 0.02077089
atom 17 type 1 force = -0.02474705 -0.56798357 -0.02322343
atom 18 type 1 force = 0.00682017 -0.56081466 0.00420572
atom 19 type 1 force = 0.02187342 -0.56657731 -0.00813300
atom 20 type 1 force = 0.01501135 -0.56864546 0.00430272
atom 21 type 1 force = 0.00081337 0.00081337 -0.00849846
atom 22 type 1 force = 0.00182163 0.00182163 0.00422038
atom 23 type 1 force = -0.00043565 -0.00043565 0.00266396
atom 24 type 1 force = -0.00085596 -0.00085596 -0.00255606
atom 25 type 1 force = 0.00972006 -0.00252383 -0.02062772
atom 26 type 1 force = -0.00284465 -0.00224432 -0.00045909
atom 27 type 1 force = -0.00143610 -0.00101329 -0.00041659
atom 28 type 1 force = 0.00082780 -0.00006225 -0.00254229
atom 29 type 1 force = -0.00191788 -0.01178947 -0.01913179
atom 30 type 1 force = -0.00842134 -0.00335759 -0.00102075
atom 31 type 1 force = -0.00549463 -0.00110550 -0.01130009
atom 32 type 1 force = 0.00741598 0.01803045 0.00688528
atom 33 type 1 force = -0.02896207 -0.56493098 -0.01829877
atom 34 type 1 force = 0.00362229 -0.57026081 0.00874652
atom 35 type 1 force = -0.00221252 -0.57324152 -0.00855965
atom 36 type 1 force = 0.00887972 -0.56788944 -0.00136990
atom 37 type 1 force = -0.00252383 0.00972006 -0.02062772
atom 38 type 1 force = -0.00224432 -0.00284465 -0.00045909
atom 39 type 1 force = -0.00101329 -0.00143610 -0.00041659
atom 40 type 1 force = -0.00006225 0.00082780 -0.00254229
atom 41 type 1 force = -0.00105013 -0.00105013 -0.02351703
atom 42 type 1 force = -0.00016234 -0.00016234 -0.00208627
atom 43 type 1 force = -0.00483776 -0.00483776 -0.01099227
atom 44 type 1 force = 0.00003958 0.00003958 -0.00267041
atom 45 type 1 force = -0.00272390 -0.00563937 -0.02718228
atom 46 type 1 force = 0.00230788 -0.00650954 0.00078082
atom 47 type 1 force = -0.00084237 -0.00827550 -0.00693745
atom 48 type 1 force = 0.01502459 0.01049383 0.01401111
atom 49 type 1 force = -0.06832620 -0.55417447 -0.02559996
atom 50 type 1 force = -0.03428359 -0.56752799 0.00603959
atom 51 type 1 force = -0.02674930 -0.55721308 -0.01653399
atom 52 type 1 force = 0.02614650 -0.55073695 0.02077089
atom 53 type 1 force = -0.01178947 -0.00191788 -0.01913179
atom 54 type 1 force = -0.00335759 -0.00842134 -0.00102075
atom 55 type 1 force = -0.00110550 -0.00549463 -0.01130009
atom 56 type 1 force = 0.01803045 0.00741598 0.00688528
atom 57 type 1 force = -0.00563937 -0.00272390 -0.02718228
atom 58 type 1 force = -0.00650954 0.00230788 0.00078082
atom 59 type 1 force = -0.00827550 -0.00084237 -0.00693745
atom 60 type 1 force = 0.01049383 0.01502459 0.01401111
atom 61 type 1 force = -0.01089221 -0.01089221 -0.03269913
atom 62 type 1 force = -0.00747032 -0.00747032 -0.00393301
atom 63 type 1 force = -0.00858975 -0.00858975 -0.01529608
atom 64 type 1 force = 0.01180322 0.01180322 0.03170147
atom 65 type 1 force = 0.01418862 0.02677077 0.01418862
atom 66 type 1 force = -0.00975705 -0.00681322 -0.00979738
atom 67 type 1 force = -0.01971643 -0.00227683 -0.01728357
atom 68 type 1 force = -0.03841076 0.02150249 0.00928880
atom 69 type 1 force = 0.02165749 0.02608125 0.02165749
atom 70 type 1 force = -0.00245245 -0.00287874 0.00344722
atom 71 type 1 force = -0.00283248 -0.00017647 -0.00237913
atom 72 type 1 force = -0.01657863 0.02042743 0.03754657
atom 73 type 1 force = 0.01324210 0.03089858 0.01324210
atom 74 type 1 force = 0.00241182 0.00220445 -0.00274594
atom 75 type 1 force = 0.00425691 0.00062917 0.00022992
atom 76 type 1 force = -0.01796774 0.03736288 0.03948743
atom 77 type 1 force = 0.03342495 0.58250754 0.03342495
atom 78 type 1 force = 0.00329453 0.57107708 -0.01382634
atom 79 type 1 force = -0.00019958 0.56136231 -0.00924713
atom 80 type 1 force = 0.02492221 0.59067450 0.02317216
atom 81 type 1 force = -0.00979738 -0.00681322 -0.00975705
atom 82 type 1 force = 0.00322288 0.01220270 0.00322288
atom 83 type 1 force = 0.00316075 0.00568895 -0.00626383
atom 84 type 1 force = 0.00204791 0.00257880 0.02288222
atom 85 type 1 force = 0.00344722 -0.00287874 -0.00245245
atom 86 type 1 force = 0.00577713 0.00610806 0.00577713
atom 87 type 1 force = 0.00498080 0.00639521 -0.00279584
atom 88 type 1 force = 0.00395633 0.00322904 0.02356392
atom 89 type 1 force = -0.00274594 0.00220445 0.00241182
atom 90 type 1 force = 0.00318747 -0.00145934 0.00318747
atom 91 type 1 force = 0.00038830 -0.00067822 -0.00222336
atom 92 type 1 force = 0.00462326 -0.00203307 0.02223699
atom 93 type 1 force = -0.01382634 0.57107708 0.00329453
atom 94 type 1 force = -0.00076028 0.57766297 -0.00076028
atom 95 type 1 force = 0.00811624 0.55042984 -0.01027102
atom 96 type 1 force = 0.03585096 0.55819843 0.01408662
atom 97 type 1 force = -0.01728357 -0.00227683 -0.01971643
atom 98 type 1 force = -0.00626383 0.00568895 0.00316075
atom 99 type 1 force = 0.00051929 0.00860283 0.00051929
atom 100 type 1 force = -0.00525431 0.00885193 0.02761446
atom 101 type 1 force = -0.00237913 -0.00017647 -0.00283248
atom 102 type 1 force = -0.00279584 0.00639521 0.00498080
atom 103 type 1 force = -0.00480649 0.00178124 -0.00480649
atom 104 type 1 force = -0.00188049 -0.00334289 0.02930128
atom 105 type 1 force = 0.00022992 0.00062917 0.00425691
atom 106 type 1 force = -0.00222336 -0.00067822 0.00038830
atom 107 type 1 force = -0.00172851 -0.00286990 -0.00172851
atom 108 type 1 force = -0.00094612 -0.00269105 0.01859709
atom 109 type 1 force = -0.00924713 0.56136231 -0.00019958
atom 110 type 1 force = -0.01027102 0.55042984 0.00811624
atom 111 type 1 force = 0.00110443 0.56162844 0.00110443
atom 112 type 1 force = 0.02991781 0.56124085 0.01619071
atom 113 type 1 force = 0.00928880 0.02150249 -0.03841076
atom 114 type 1 force = 0.02288222 0.00257880 0.00204791
atom 115 type 1 force = 0.02761446 0.00885193 -0.00525431
atom 116 type 1 force = 0.02394108 0.00965016 0.02394108
atom 117 type 1 force = 0.03754657 0.02042743 -0.01657863
atom 118 type 1 force = 0.02356392 0.00322904 0.00395633
atom 119 type 1 force = 0.02930128 -0.00334289 -0.00188049
atom 120 type 1 force = 0.00900132 0.00684959 0.00900132
atom 121 type 1 force = 0.03948743 0.03736288 -0.01796774
atom 122 type 1 force = 0.02223699 -0.00203307 0.00462326
atom 123 type 1 force = 0.01859709 -0.00269105 -0.00094612
atom 124 type 1 force = 0.01164524 -0.01472102 0.01164524
atom 125 type 1 force = 0.02317216 0.59067450 0.02492221
atom 126 type 1 force = 0.01408662 0.55819843 0.03585096
atom 127 type 1 force = 0.01619071 0.56124085 0.02991781
atom 128 type 1 force = 0.05030050 0.56195588 0.05030050
atom 129 type 1 force = -0.17223461 -0.29473682 -0.17223461
atom 130 type 1 force = -0.56798357 -0.02322343 -0.02474705
atom 131 type 1 force = -0.56493098 -0.01829877 -0.02896207
atom 132 type 1 force = -0.55417447 -0.02559996 -0.06832620
atom 133 type 1 force = -0.17855597 -0.28677007 -0.17855597
atom 134 type 1 force = -0.56081466 0.00420572 0.00682017
atom 135 type 1 force = -0.57026081 0.00874652 0.00362229
atom 136 type 1 force = -0.56752799 0.00603959 -0.03428359
atom 137 type 1 force = -0.17931885 -0.28912937 -0.17931885
atom 138 type 1 force = -0.56657731 -0.00813300 0.02187342
atom 139 type 1 force = -0.57324152 -0.00855965 -0.00221252
atom 140 type 1 force = -0.55721308 -0.01653399 -0.02674930
atom 141 type 1 force = -0.21110000 -0.23569494 -0.21110000
atom 142 type 1 force = -0.56864546 0.00430272 0.01501135
atom 143 type 1 force = -0.56788944 -0.00136990 0.00887972
atom 144 type 1 force = -0.55073695 0.02077089 0.02614650
atom 145 type 1 force = -0.02474705 -0.02322343 -0.56798357
atom 146 type 1 force = 0.00081337 -0.00849846 0.00081337
atom 147 type 1 force = 0.00972006 -0.02062772 -0.00252383
atom 148 type 1 force = -0.00191788 -0.01913179 -0.01178947
atom 149 type 1 force = 0.00682017 0.00420572 -0.56081466
atom 150 type 1 force = 0.00182163 0.00422038 0.00182163
atom 151 type 1 force = -0.00284465 -0.00045909 -0.00224432
atom 152 type 1 force = -0.00842134 -0.00102075 -0.00335759
atom 153 type 1 force = 0.02187342 -0.00813300 -0.56657731
atom 154 type 1 force = -0.00043565 0.00266396 -0.00043565
atom 155 type 1 force = -0.00143610 -0.00041659 -0.00101329
atom 156 type 1 force = -0.00549463 -0.01130009 -0.00110550
atom 157 type 1 force = 0.01501135 0.00430272 -0.56864546
atom 158 type 1 force = -0.00085596 -0.00255606 -0.00085596
atom 159 type 1 force = 0.00082780 -0.00254229 -0.00006225
atom 160 type 1 force = 0.00741598 0.00688528 0.01803045
atom 161 type 1 force = -0.02896207 -0.01829877 -0.56493098
atom 162 type 1 force = -0.00252383 -0.02062772 0.00972006
atom 163 type 1 force = -0.00105013 -0.02351703 -0.00105013
atom 164 type 1 force = -0.00272390 -0.02718228 -0.00563937
atom 165 type 1 force = 0.00362229 0.00874652 -0.57026081
atom 166 type 1 force = -0.00224432 -0.00045909 -0.00284465
atom 167 type 1 force = -0.00016234 -0.00208627 -0.00016234
atom 168 type 1 force = 0.00230788 0.00078082 -0.00650954
atom 169 type 1 force = -0.00221252 -0.00855965 -0.57324152
atom 170 type 1 force = -0.00101329 -0.00041659 -0.00143610
atom 171 type 1 force = -0.00483776 -0.01099227 -0.00483776
atom 172 type 1 force = -0.00084237 -0.00693745 -0.00827550
atom 173 type 1 force = 0.00887972 -0.00136990 -0.56788944
atom 174 type 1 force = -0.00006225 -0.00254229 0.00082780
atom 175 type 1 force = 0.00003958 -0.00267041 0.00003958
atom 176 type 1 force = 0.01502459 0.01401111 0.01049383
atom 177 type 1 force = -0.06832620 -0.02559996 -0.55417447
atom 178 type 1 force = -0.01178947 -0.01913179 -0.00191788
atom 179 type 1 force = -0.00563937 -0.02718228 -0.00272390
atom 180 type 1 force = -0.01089221 -0.03269913 -0.01089221
atom 181 type 1 force = -0.03428359 0.00603959 -0.56752799
atom 182 type 1 force = -0.00335759 -0.00102075 -0.00842134
atom 183 type 1 force = -0.00650954 0.00078082 0.00230788
atom 184 type 1 force = -0.00747032 -0.00393301 -0.00747032
atom 185 type 1 force = -0.02674930 -0.01653399 -0.55721308
atom 186 type 1 force = -0.00110550 -0.01130009 -0.00549463
atom 187 type 1 force = -0.00827550 -0.00693745 -0.00084237
atom 188 type 1 force = -0.00858975 -0.01529608 -0.00858975
atom 189 type 1 force = 0.02614650 0.02077089 -0.55073695
atom 190 type 1 force = 0.01803045 0.00688528 0.00741598
atom 191 type 1 force = 0.01049383 0.01401111 0.01502459
atom 192 type 1 force = 0.01180322 0.03170147 0.01180322
atom 193 type 1 force = 0.01418862 0.01418862 0.02677077
atom 194 type 1 force = 0.02165749 0.02165749 0.02608125
atom 195 type 1 force = 0.01324210 0.01324210 0.03089858
atom 196 type 1 force = 0.03342495 0.03342495 0.58250754
atom 197 type 1 force = -0.00975705 -0.00979738 -0.00681322
atom 198 type 1 force = -0.00245245 0.00344722 -0.00287874
atom 199 type 1 force = 0.00241182 -0.00274594 0.00220445
atom 200 type 1 force = 0.00329453 -0.01382634 0.57107708
atom 201 type 1 force = -0.01971643 -0.01728357 -0.00227683
atom 202 type 1 force = -0.00283248 -0.00237913 -0.00017647
atom 203 type 1 force = 0.00425691 0.00022992 0.00062917
atom 204 type 1 force = -0.00019958 -0.00924713 0.56136231
atom 205 type 1 force = -0.03841076 0.00928880 0.02150249
atom 206 type 1 force = -0.01657863 0.03754657 0.02042743
atom 207 type 1 force = -0.01796774 0.03948743 0.03736288
atom 208 type 1 force = 0.02492221 0.02317216 0.59067450
atom 209 type 1 force = -0.00979738 -0.00975705 -0.00681322
atom 210 type 1 force = 0.00344722 -0.00245245 -0.00287874
atom 211 type 1 force = -0.00274594 0.00241182 0.00220445
atom 212 type 1 force = -0.01382634 0.00329453 0.57107708
atom 213 type 1 force = 0.00322288 0.00322288 0.01220270
atom 214 type 1 force = 0.00577713 0.00577713 0.00610806
atom 215 type 1 force = 0.00318747 0.00318747 -0.00145934
atom 216 type 1 force = -0.00076028 -0.00076028 0.57766297
atom 217 type 1 force = 0.00316075 -0.00626383 0.00568895
atom 218 type 1 force = 0.00498080 -0.00279584 0.00639521
atom 219 type 1 force = 0.00038830 -0.00222336 -0.00067822
atom 220 type 1 force = 0.00811624 -0.01027102 0.55042984
atom 221 type 1 force = 0.00204791 0.02288222 0.00257880
atom 222 type 1 force = 0.00395633 0.02356392 0.00322904
atom 223 type 1 force = 0.00462326 0.02223699 -0.00203307
atom 224 type 1 force = 0.03585096 0.01408662 0.55819843
atom 225 type 1 force = -0.01728357 -0.01971643 -0.00227683
atom 226 type 1 force = -0.00237913 -0.00283248 -0.00017647
atom 227 type 1 force = 0.00022992 0.00425691 0.00062917
atom 228 type 1 force = -0.00924713 -0.00019958 0.56136231
atom 229 type 1 force = -0.00626383 0.00316075 0.00568895
atom 230 type 1 force = -0.00279584 0.00498080 0.00639521
atom 231 type 1 force = -0.00222336 0.00038830 -0.00067822
atom 232 type 1 force = -0.01027102 0.00811624 0.55042984
atom 233 type 1 force = 0.00051929 0.00051929 0.00860283
atom 234 type 1 force = -0.00480649 -0.00480649 0.00178124
atom 235 type 1 force = -0.00172851 -0.00172851 -0.00286990
atom 236 type 1 force = 0.00110443 0.00110443 0.56162844
atom 237 type 1 force = -0.00525431 0.02761446 0.00885193
atom 238 type 1 force = -0.00188049 0.02930128 -0.00334289
atom 239 type 1 force = -0.00094612 0.01859709 -0.00269105
atom 240 type 1 force = 0.02991781 0.01619071 0.56124085
atom 241 type 1 force = 0.00928880 -0.03841076 0.02150249
atom 242 type 1 force = 0.03754657 -0.01657863 0.02042743
atom 243 type 1 force = 0.03948743 -0.01796774 0.03736288
atom 244 type 1 force = 0.02317216 0.02492221 0.59067450
atom 245 type 1 force = 0.02288222 0.00204791 0.00257880
atom 246 type 1 force = 0.02356392 0.00395633 0.00322904
atom 247 type 1 force = 0.02223699 0.00462326 -0.00203307
atom 248 type 1 force = 0.01408662 0.03585096 0.55819843
atom 249 type 1 force = 0.02761446 -0.00525431 0.00885193
atom 250 type 1 force = 0.02930128 -0.00188049 -0.00334289
atom 251 type 1 force = 0.01859709 -0.00094612 -0.00269105
atom 252 type 1 force = 0.01619071 0.02991781 0.56124085
atom 253 type 1 force = 0.02394108 0.02394108 0.00965016
atom 254 type 1 force = 0.00900132 0.00900132 0.00684959
atom 255 type 1 force = 0.01164524 0.01164524 -0.01472102
atom 256 type 1 force = 0.05030050 0.05030050 0.56195588
atom 257 type 1 force = -0.29473682 -0.17223461 -0.17223461
atom 258 type 1 force = -0.02322343 -0.56798357 -0.02474705
atom 259 type 1 force = -0.01829877 -0.56493098 -0.02896207
atom 260 type 1 force = -0.02559996 -0.55417447 -0.06832620
atom 261 type 1 force = -0.02322343 -0.02474705 -0.56798357
atom 262 type 1 force = -0.00849846 0.00081337 0.00081337
atom 263 type 1 force = -0.02062772 0.00972006 -0.00252383
atom 264 type 1 force = -0.01913179 -0.00191788 -0.01178947
atom 265 type 1 force = -0.01829877 -0.02896207 -0.56493098
atom 266 type 1 force = -0.02062772 -0.00252383 0.00972006
atom 267 type 1 force = -0.02351703 -0.00105013 -0.00105013
atom 268 type 1 force = -0.02718228 -0.00272390 -0.00563937
atom 269 type 1 force = -0.02559996 -0.06832620 -0.55417447
atom 270 type 1 force = -0.01913179 -0.01178947 -0.00191788
atom 271 type 1 force = -0.02718228 -0.00563937 -0.00272390
atom 272 type 1 force = -0.03269913 -0.01089221 -0.01089221
atom 273 type 1 force = -0.28677007 -0.17855597 -0.17855597
atom 274 type 1 force = 0.00420572 -0.56081466 0.00682017
atom 275 type 1 force = 0.00874652 -0.57026081 0.00362229
atom 276 type 1 force = 0.00603959 -0.56752799 -0.03428359
atom 277 type 1 force = 0.00420572 0.00682017 -0.56081466
atom 278 type 1 force = 0.00422038 0.00182163 0.00182163
atom 279 type 1 force = -0.00045909 -0.00284465 -0.00224432
atom 280 type 1 force = -0.00102075 -0.00842134 -0.00335759
atom 281 type 1 force = 0.00874652 0.00362229 -0.57026081
atom 282 type 1 force = -0.00045909 -0.00224432 -0.00284465
atom 283 type 1 force = -0.00208627 -0.00016234 -0.00016234
atom 284 type 1 force = 0.00078082 0.00230788 -0.00650954
atom 285 type 1 force = 0.00603959 -0.03428359 -0.56752799
atom 286 type 1 force = -0.00102075 -0.00335759 -0.00842134
atom 287 type 1 force = 0.00078082 -0.00650954 0.00230788
atom 288 type 1 force = -0.00393301 -0.00747032 -0.00747032
atom 289 type 1 force = -0.28912937 -0.17931885 -0.17931885
atom 290 type 1 force = -0.00813300 -0.56657731 0.02187342
atom 291 type 1 force = -0.00855965 -0.57324152 -0.00221252
atom 292 type 1 force = -0.01653399 -0.55721308 -0.02674930
atom 293 type 1 force = -0.00813300 0.02187342 -0.56657731
atom 294 type 1 force = 0.00266396 -0.00043565 -0.00043565
atom 295 type 1 force = -0.00041659 -0.00143610 -0.00101329
atom 296 type 1 force = -0.01130009 -0.00549463 -0.00110550
atom 297 type 1 force = -0.00855965 -0.00221252 -0.57324152
atom 298 type 1 force = -0.00041659 -0.00101329 -0.00143610
atom 299 type 1 force = -0.01099227 -0.00483776 -0.00483776
atom 300 type 1 force = -0.00693745 -0.00084237 -0.00827550
atom 301 type 1 force = -0.01653399 -0.02674930 -0.55721308
atom 302 type 1 force = -0.01130009 -0.00110550 -0.00549463
atom 303 type 1 force = -0.00693745 -0.00827550 -0.00084237
atom 304 type 1 force = -0.01529608 -0.00858975 -0.00858975
atom 305 type 1 force = -0.23569494 -0.21110000 -0.21110000
atom 306 type 1 force = 0.00430272 -0.56864546 0.01501135
atom 307 type 1 force = -0.00136990 -0.56788944 0.00887972
atom 308 type 1 force = 0.02077089 -0.55073695 0.02614650
atom 309 type 1 force = 0.00430272 0.01501135 -0.56864546
atom 310 type 1 force = -0.00255606 -0.00085596 -0.00085596
atom 311 type 1 force = -0.00254229 0.00082780 -0.00006225
atom 312 type 1 force = 0.00688528 0.00741598 0.01803045
atom 313 type 1 force = -0.00136990 0.00887972 -0.56788944
atom 314 type 1 force = -0.00254229 -0.00006225 0.00082780
atom 315 type 1 force = -0.00267041 0.00003958 0.00003958
atom 316 type 1 force = 0.01401111 0.01502459 0.01049383
atom 317 type 1 force = 0.02077089 0.02614650 -0.55073695
atom 318 type 1 force = 0.00688528 0.01803045 0.00741598
atom 319 type 1 force = 0.01401111 0.01049383 0.01502459
atom 320 type 1 force = 0.03170147 0.01180322 0.01180322
atom 321 type 1 force = 0.00107025 0.00107025 0.00107025
atom 322 type 1 force = 0.00503448 0.00503448 0.00236365
atom 323 type 1 force = 0.00795896 0.00795896 0.01296207
atom 324 type 1 force = 0.02656460 0.02656460 0.56940890
atom 325 type 1 force = 0.00503448 0.00236365 0.00503448
atom 326 type 1 force = 0.00338139 0.00183277 0.00183277
atom 327 type 1 force = -0.00201672 0.00252071 0.00275394
atom 328 type 1 force = 0.03351888 -0.00699111 0.56134385
atom 329 type 1 force = 0.00795896 0.01296207 0.00795896
atom 330 type 1 force = -0.00201672 0.00275394 0.00252071
atom 331 type 1 force = -0.00896636 0.01603746 0.01603746
atom 332 type 1 force = 0.01420841 0.00989932 0.56924950
atom 333 type 1 force = 0.02656460 0.56940890 0.02656460
atom 334 type 1 force = 0.03351888 0.56134385 -0.00699111
atom 335 type 1 force = 0.01420841 0.56924950 0.00989932
atom 336 type 1 force = 0.31517445 0.17932529 0.17932529
atom 337 type 1 force = 0.00236365 0.00503448 0.00503448
atom 338 type 1 force = 0.00183277 0.00338139 0.00183277
atom 339 type 1 force = 0.00252071 -0.00201672 0.00275394
atom 340 type 1 force = -0.00699111 0.03351888 0.56134385
atom 341 type 1 force = 0.00183277 0.00183277 0.00338139
atom 342 type 1 force = 0.00191279 0.00191279 0.00191279
atom 343 type 1 force = -0.00108220 -0.00108220 -0.00232440
atom 344 type 1 force = -0.00016433 -0.00016433 0.57146971
atom 345 type 1 force = 0.00252071 0.00275394 -0.00201672
atom 346 type 1 force = -0.00108220 -0.00232440 -0.00108220
atom 347 type 1 force = 0.00183401 -0.00082916 -0.00082916
atom 348 type 1 force = 0.00728711 -0.00667284 0.56663929
atom 349 type 1 force = -0.00699111 0.56134385 0.03351888
atom 350 type 1 force = -0.00016433 0.57146971 -0.00016433
atom 351 type 1 force = 0.00728711 0.56663929 -0.00667284
atom 352 type 1 force = 0.28783228 0.17656894 0.17656894
atom 353 type 1 force = 0.01296207 0.00795896 0.00795896
atom 354 type 1 force = 0.00275394 -0.00201672 0.00252071
atom 355 type 1 force = 0.01603746 -0.00896636 0.01603746
atom 356 type 1 force = 0.00989932 0.01420841 0.56924950
atom 357 type 1 force = 0.00275394 0.00252071 -0.00201672
atom 358 type 1 force = -0.00232440 -0.00108220 -0.00108220
atom 359 type 1 force = -0.00082916 0.00183401 -0.00082916
atom 360 type 1 force = -0.00667284 0.00728711 0.56663929
atom 361 type 1 force = 0.01603746 0.01603746 -0.00896636
atom 362 type 1 force = -0.00082916 -0.00082916 0.00183401
atom 363 type 1 force = 0.00335620 0.00335620 0.00335620
atom 364 type 1 force = 0.00028086 0.00028086 0.54565643
atom 365 type 1 force = 0.00989932 0.56924950 0.01420841
atom 366 type 1 force = -0.00667284 0.56663929 0.00728711
atom 367 type 1 force = 0.00028086 0.54565643 0.00028086
atom 368 type 1 force = 0.27322299 0.17511017 0.17511017
atom 369 type 1 force = 0.56940890 0.02656460 0.02656460
atom 370 type 1 force = 0.56134385 0.03351888 -0.00699111
atom 371 type 1 force = 0.56924950 0.01420841 0.00989932
atom 372 type 1 force = 0.17932529 0.31517445 0.17932529
atom 373 type 1 force = 0.56134385 -0.00699111 0.03351888
atom 374 type 1 force = 0.57146971 -0.00016433 -0.00016433
atom 375 type 1 force = 0.56663929 0.00728711 -0.00667284
atom 376 type 1 force = 0.17656894 0.28783228 0.17656894
atom 377 type 1 force = 0.56924950 0.00989932 0.01420841
atom 378 type 1 force = 0.56663929 -0.00667284 0.00728711
atom 379 type 1 force = 0.54565643 0.00028086 0.00028086
atom 380 type 1 force = 0.17511017 0.27322299 0.17511017
atom 381 type 1 force = 0.17932529 0.17932529 0.31517445
atom 382 type 1 force = 0.17656894 0.17656894 0.28783228
atom 383 type 1 force = 0.17511017 0.17511017 0.27322299
atom 384 type 1 force = 0.18870385 0.18870385 0.18870385
atom 385 type 1 force = -0.01428795 -0.01428795 -0.01428795
atom 386 type 1 force = -0.01811333 -0.01811333 0.00515909
atom 387 type 1 force = -0.03168874 -0.03168874 0.02219811
atom 388 type 1 force = -0.03778292 -0.03778292 0.03195447
atom 389 type 1 force = -0.01811333 0.00515909 -0.01811333
atom 390 type 1 force = -0.02185990 0.00343011 0.00343011
atom 391 type 1 force = -0.02124280 0.00200295 -0.00228673
atom 392 type 1 force = -0.03688981 -0.02381200 0.01352494
atom 393 type 1 force = -0.03168874 0.02219811 -0.03168874
atom 394 type 1 force = -0.02124280 -0.00228673 0.00200295
atom 395 type 1 force = -0.01903479 -0.00114181 -0.00114181
atom 396 type 1 force = -0.04064478 -0.02455318 0.01471896
atom 397 type 1 force = -0.03778292 0.03195447 -0.03778292
atom 398 type 1 force = -0.03688981 0.01352494 -0.02381200
atom 399 type 1 force = -0.04064478 0.01471896 -0.02455318
atom 400 type 1 force = -0.07371525 -0.01775851 -0.01775851
atom 401 type 1 force = 0.00515909 -0.01811333 -0.01811333
atom 402 type 1 force = 0.00343011 -0.02185990 0.00343011
atom 403 type 1 force = 0.00200295 -0.02124280 -0.00228673
atom 404 type 1 force = -0.02381200 -0.03688981 0.01352494
atom 405 type 1 force = 0.00343011 0.00343011 -0.02185990
atom 406 type 1 force = 0.00205910 0.00205910 0.00205910
atom 407 type 1 force = -0.00356515 -0.00356515 0.00307167
atom 408 type 1 force = -0.00434336 -0.00434336 0.00624885
atom 409 type 1 force = 0.00200295 -0.00228673 -0.02124280
atom 410 type 1 force = -0.00356515 0.00307167 -0.00356515
atom 411 type 1 force = 0.00358290 -0.00378279 -0.00378279
atom 412 type 1 force = -0.00066071 -0.00492901 -0.00420421
atom 413 type 1 force = -0.02381200 0.01352494 -0.03688981
atom 414 type 1 force = -0.00434336 0.00624885 -0.00434336
atom 415 type 1 force = -0.00066071 -0.00420421 -0.00492901
atom 416 type 1 force = -0.02815762 -0.02313365 -0.02313365
atom 417 type 1 force = 0.02219811 -0.03168874 -0.03168874
atom 418 type 1 force = -0.00228673 -0.02124280 0.00200295
atom 419 type 1 force = -0.00114181 -0.01903479 -0.00114181
atom 420 type 1 force = -0.02455318 -0.04064478 0.01471896
atom 421 type 1 force = -0.00228673 0.00200295 -0.02124280
atom 422 type 1 force = 0.00307167 -0.00356515 -0.00356515
atom 423 type 1 force = -0.00378279 0.00358290 -0.00378279
atom 424 type 1 force = -0.00492901 -0.00066071 -0.00420421
atom 425 type 1 force = -0.00114181 -0.00114181 -0.01903479
atom 426 type 1 force = -0.00378279 -0.00378279 0.00358290
atom 427 type 1 force = 0.00148332 0.00148332 0.00148332
atom 428 type 1 force = 0.00645042 0.00645042 -0.00371574
atom 429 type 1 force = -0.02455318 0.01471896 -0.04064478
atom 430 type 1 force = -0.00492901 -0.00420421 -0.00066071
atom 431 type 1 force = 0.00645042 -0.00371574 0.00645042
atom 432 type 1 force = -0.02863742 -0.02300162 -0.02300162
atom 433 type 1 force = 0.03195447 -0.03778292 -0.03778292
atom 434 type 1 force = 0.01352494 -0.03688981 -0.02381200
atom 435 type 1 force = 0.01471896 -0.04064478 -0.02455318
atom 436 type 1 force = -0.01775851 -0.07371525 -0.01775851
atom 437 type 1 force = 0.01352494 -0.02381200 -0.03688981
atom 438 type 1 force = 0.00624885 -0.00434336 -0.00434336
atom 439 type 1 force = -0.00420421 -0.00066071 -0.00492901
atom 440 type 1 force = -0.02313365 -0.02815762 -0.02313365
atom 441 type 1 force = 0.01471896 -0.02455318 -0.04064478
atom 442 type 1 force = -0.00420421 -0.00492901 -0.00066071
atom 443 type 1 force = -0.00371574 0.00645042 0.00645042
atom 444 type 1 force = -0.02300162 -0.02863742 -0.02300162
atom 445 type 1 force = -0.01775851 -0.01775851 -0.07371525
atom 446 type 1 force = -0.02313365 -0.02313365 -0.02815762
atom 447 type 1 force = -0.02300162 -0.02300162 -0.02863742
atom 448 type 1 force = -0.05081982 -0.05081982 -0.05081982
atom 449 type 1 force = 0.02677077 0.01418862 0.01418862
atom 450 type 1 force = -0.00681322 -0.00975705 -0.00979738
atom 451 type 1 force = -0.00227683 -0.01971643 -0.01728357
atom 452 type 1 force = 0.02150249 -0.03841076 0.00928880
atom 453 type 1 force = -0.00681322 -0.00979738 -0.00975705
atom 454 type 1 force = 0.01220270 0.00322288 0.00322288
atom 455 type 1 force = 0.00568895 0.00316075 -0.00626383
atom 456 type 1 force = 0.00257880 0.00204791 0.02288222
atom 457 type 1 force = -0.00227683 -0.01728357 -0.01971643
atom 458 type 1 force = 0.00568895 -0.00626383 0.00316075
atom 459 type 1 force = 0.00860283 0.00051929 0.00051929
atom 460 type 1 force = 0.00885193 -0.00525431 0.02761446
atom 461 type 1 force = 0.02150249 0.00928880 -0.03841076
atom 462 type 1 force = 0.00257880 0.02288222 0.00204791
atom 463 type 1 force = 0.00885193 0.02761446 -0.00525431
atom 464 type 1 force = 0.00965016 0.02394108 0.02394108
atom 465 type 1 force = 0.02608125 0.02165749 0.02165749
atom 466 type 1 force = -0.00287874 -0.00245245 0.00344722
atom 467 type 1 force = -0.00017647 -0.00283248 -0.00237913
atom 468 type 1 force = 0.02042743 -0.01657863 0.03754657
atom 469 type 1 force = -0.00287874 0.00344722 -0.00245245
atom 470 type 1 force = 0.00610806 0.00577713 0.00577713
atom 471 type 1 force = 0.00639521 0.00498080 -0.00279584
atom 472 type 1 force = 0.00322904 0.00395633 0.02356392
atom 473 type 1 force = -0.00017647 -0.00237913 -0.00283248
atom 474 type 1 force = 0.00639521 -0.00279584 0.00498080
atom 475 type 1 force = 0.00178124 -0.00480649 -0.00480649
atom 476 type 1 force = -0.00334289 -0.00188049 0.02930128
atom 477 type 1 force = 0.02042743 0.03754657 -0.01657863
atom 478 type 1 force = 0.00322904 0.02356392 0.00395633
atom 479 type 1 force = -0.00334289 0.02930128 -0.00188049
atom 480 type 1 force = 0.00684959 0.00900132 0.00900132
atom 481 type 1 force = 0.03089858 0.01324210 0.01324210
atom 482 type 1 force = 0.00220445 0.00241182 -0.00274594
atom 483 type 1 force = 0.00062917 0.00425691 0.00022992
atom 484 type 1 force = 0.03736288 -0.01796774 0.03948743
atom 485 type 1 force = 0.00220445 -0.00274594 0.00241182
atom 486 type 1 force = -0.00145934 0.00318747 0.00318747
atom 487 type 1 force = -0.00067822 0.00038830 -0.00222336
atom 488 type 1 force = -0.00203307 0.00462326 0.02223699
atom 489 type 1 force = 0.00062917 0.00022992 0.00425691
atom 490 type 1 force = -0.00067822 -0.00222336 0.00038830
atom 491 type 1 force = -0.00286990 -0.00172851 -0.00172851
atom 492 type 1 force = -0.00269105 -0.00094612 0.01859709
atom 493 type 1 force = 0.03736288 0.03948743 -0.01796774
atom 494 type 1 force = -0.00203307 0.02223699 0.00462326
atom 495 type 1 force = -0.00269105 0.01859709 -0.00094612
atom 496 type 1 force = -0.01472102 0.01164524 0.01164524
atom 497 type 1 force = 0.58250754 0.03342495 0.03342495
atom 498 type 1 force = 0.57107708 0.00329453 -0.01382634
atom 499 type 1 force = 0.56136231 -0.00019958 -0.00924713
atom 500 type 1 force = 0.59067450 0.02492221 0.02317216
atom 501 type 1 force = 0.57107708 -0.01382634 0.00329453
atom 502 type 1 force = 0.57766297 -0.00076028 -0.00076028
atom 503 type 1 force = 0.55042984 0.00811624 -0.01027102
atom 504 type 1 force = 0.55819843 0.03585096 0.01408662
atom 505 type 1 force = 0.56136231 -0.00924713 -0.00019958
atom 506 type 1 force = 0.55042984 -0.01027102 0.00811624
atom 507 type 1 force = 0.56162844 0.00110443 0.00110443
atom 508 type 1 force = 0.56124085 0.02991781 0.01619071
atom 509 type 1 force = 0.59067450 0.02317216 0.02492221
atom 510 type 1 force = 0.55819843 0.01408662 0.03585096
atom 511 type 1 force = 0.56124085 0.01619071 0.02991781
atom 512 type 1 force = 0.56195588 0.05030050 0.05030050
The ionic contribution to forces
atom 1 type 1 force = -19.22040608 -19.22040608 -11.84065993
atom 2 type 1 force = -22.35963987 -22.35963987 -3.76319759
atom 3 type 1 force = -21.93431101 -21.93431101 3.81600153
atom 4 type 1 force = -17.28114180 -17.28114180 12.12086002
atom 5 type 1 force = -28.20143734 -7.94309856 -14.87266057
atom 6 type 1 force = -32.91633949 -9.50556180 -3.69944456
atom 7 type 1 force = -32.33349039 -9.28939441 6.47256973
atom 8 type 1 force = -25.59138698 -7.35660565 18.53110241
atom 9 type 1 force = -29.73267491 1.24016773 -15.85541749
atom 10 type 1 force = -34.82233318 1.41119488 -3.97921781
atom 11 type 1 force = -34.21078061 1.36095451 6.92232613
atom 12 type 1 force = -27.03443230 1.02198905 19.64655029
atom 13 type 1 force = -27.00816752 10.81729467 -14.12145507
atom 14 type 1 force = -31.52368620 12.79053042 -3.53313997
atom 15 type 1 force = -31.01057902 12.48060429 6.11007515
atom 16 type 1 force = -24.66144952 9.73484126 17.62734555
atom 17 type 1 force = -7.94309856 -28.20143734 -14.87266057
atom 18 type 1 force = -9.50556180 -32.91633949 -3.69944456
atom 19 type 1 force = -9.28939441 -32.33349039 6.47256973
atom 20 type 1 force = -7.35660565 -25.59138698 18.53110241
atom 21 type 1 force = -11.01280245 -11.01280245 -21.26019091
atom 22 type 1 force = -13.27809009 -13.27809009 -5.08807361
atom 23 type 1 force = -12.99738951 -12.99738951 8.81629875
atom 24 type 1 force = -10.16961827 -10.16961827 26.34829561
atom 25 type 1 force = -11.83768091 1.59233059 -22.73462400
atom 26 type 1 force = -14.32289090 1.86737518 -5.51148816
atom 27 type 1 force = -14.03716902 1.78665335 9.44035951
atom 28 type 1 force = -10.98450961 1.36365674 27.96661569
atom 29 type 1 force = -10.48786387 14.89357298 -20.27194709
atom 30 type 1 force = -12.68571302 17.77603195 -4.89218690
atom 31 type 1 force = -12.45561922 17.33325193 8.28011476
atom 32 type 1 force = -9.80429752 13.36976116 25.03418935
atom 33 type 1 force = 1.24016773 -29.73267491 -15.85541749
atom 34 type 1 force = 1.41119488 -34.82233318 -3.97921781
atom 35 type 1 force = 1.36095451 -34.21078061 6.92232613
atom 36 type 1 force = 1.02198905 -27.03443230 19.64655029
atom 37 type 1 force = 1.59233059 -11.83768091 -22.73462400
atom 38 type 1 force = 1.86737518 -14.32289090 -5.51148816
atom 39 type 1 force = 1.78665335 -14.03716902 9.44035951
atom 40 type 1 force = 1.36365674 -10.98450961 27.96661569
atom 41 type 1 force = 1.68453004 1.68453004 -24.35878421
atom 42 type 1 force = 1.96549285 1.96549285 -5.99038160
atom 43 type 1 force = 1.86983500 1.86983500 10.10931741
atom 44 type 1 force = 1.41504510 1.41504510 29.72557200
atom 45 type 1 force = 1.45967647 15.90822961 -21.71485466
atom 46 type 1 force = 1.68698950 19.01687064 -5.32618319
atom 47 type 1 force = 1.59642866 18.54010657 8.85297735
atom 48 type 1 force = 1.20477031 14.27825005 26.57424726
atom 49 type 1 force = 10.81729467 -27.00816752 -14.12145507
atom 50 type 1 force = 12.79053042 -31.52368620 -3.53313997
atom 51 type 1 force = 12.48060429 -31.01057902 6.11007515
atom 52 type 1 force = 9.73484126 -24.66144952 17.62734555
atom 53 type 1 force = 14.89357298 -10.48786387 -20.27194709
atom 54 type 1 force = 17.77603195 -12.68571302 -4.89218690
atom 55 type 1 force = 17.33325193 -12.45561922 8.28011476
atom 56 type 1 force = 13.36976116 -9.80429752 25.03418935
atom 57 type 1 force = 15.90822961 1.45967647 -21.71485466
atom 58 type 1 force = 19.01687064 1.68698950 -5.32618319
atom 59 type 1 force = 18.54010657 1.59642866 8.85297735
atom 60 type 1 force = 14.27825005 1.20477031 26.57424726
atom 61 type 1 force = 14.06232206 14.06232206 -19.43207982
atom 62 type 1 force = 16.76125705 16.76125705 -4.75699851
atom 63 type 1 force = 16.34910318 16.34910318 7.76230228
atom 64 type 1 force = 12.62729647 12.62729647 23.83209615
atom 65 type 1 force = -19.99171866 -10.81522481 -19.99171866
atom 66 type 1 force = -25.81879743 -13.81734568 -6.65009621
atom 67 type 1 force = -26.32860416 -14.12849760 4.07728849
atom 68 type 1 force = -22.32037443 -11.84257924 16.49395018
atom 69 type 1 force = -22.21685301 -1.05418496 -22.21685301
atom 70 type 1 force = -28.84196355 -1.36053949 -7.52629811
atom 71 type 1 force = -29.45352620 -1.41161992 4.58318849
atom 72 type 1 force = -24.91509125 -1.20798475 18.42572179
atom 73 type 1 force = -20.90360167 8.38189603 -20.90360167
atom 74 type 1 force = -27.13840292 10.62737210 -7.01672083
atom 75 type 1 force = -27.72457218 10.84231505 4.23946425
atom 76 type 1 force = -23.53170580 9.02348770 17.23703467
atom 77 type 1 force = -14.60221280 21.06706369 -14.60221280
atom 78 type 1 force = -19.05548342 26.37172514 -5.14215423
atom 79 type 1 force = -19.48753405 26.79703717 3.15440598
atom 80 type 1 force = -16.75012615 23.03984736 12.22172419
atom 81 type 1 force = -6.65009621 -13.81734568 -25.81879743
atom 82 type 1 force = -8.53524161 -17.90801354 -8.53524161
atom 83 type 1 force = -8.76525863 -18.35342393 5.15282174
atom 84 type 1 force = -7.33496514 -15.35131574 21.06205143
atom 85 type 1 force = -7.52629811 -1.36053949 -28.84196355
atom 86 type 1 force = -9.72840422 -1.78545134 -9.72840422
atom 87 type 1 force = -10.01412691 -1.86859626 5.79953132
atom 88 type 1 force = -8.37946933 -1.59546460 23.60997493
atom 89 type 1 force = -7.01672083 10.62737210 -27.13840292
atom 90 type 1 force = -9.07693592 13.57479258 -9.07693592
atom 91 type 1 force = -9.35771471 13.85286497 5.34319995
atom 92 type 1 force = -7.85860225 11.46039736 22.04480329
atom 93 type 1 force = -5.14215423 26.37172514 -19.05548342
atom 94 type 1 force = -6.65276812 33.32586386 -6.65276812
atom 95 type 1 force = -6.86851476 33.90859549 3.86745619
atom 96 type 1 force = -5.87130935 28.98186899 15.37769869
atom 97 type 1 force = 4.07728849 -14.12849760 -26.32860416
atom 98 type 1 force = 5.15282174 -18.35342393 -8.76525863
atom 99 type 1 force = 5.24353570 -18.83255579 5.24353570
atom 100 type 1 force = 4.33548347 -15.76602418 21.47280764
atom 101 type 1 force = 4.58318849 -1.41161992 -29.45352620
atom 102 type 1 force = 5.79953132 -1.86859626 -10.01412691
atom 103 type 1 force = 5.89518920 -1.96675064 5.89518920
atom 104 type 1 force = 4.85267324 -1.68797196 24.08674111
atom 105 type 1 force = 4.23946425 10.84231505 -27.72457218
atom 106 type 1 force = 5.34319995 13.85286497 -9.35771471
atom 107 type 1 force = 5.42376872 14.13622138 5.42376872
atom 108 type 1 force = 4.46484895 11.68793872 22.48898501
atom 109 type 1 force = 3.15440598 26.79703717 -19.48753405
atom 110 type 1 force = 3.86745619 33.90859549 -6.86851476
atom 111 type 1 force = 3.91705062 34.52000800 3.91705062
atom 112 type 1 force = 3.20573776 29.49490915 15.68929056
atom 113 type 1 force = 16.49395018 -11.84257924 -22.32037443
atom 114 type 1 force = 21.06205143 -15.35131574 -7.33496514
atom 115 type 1 force = 21.47280764 -15.76602418 4.33548347
atom 116 type 1 force = 17.92959271 -13.28150141 17.92959271
atom 117 type 1 force = 18.42572179 -1.20798475 -24.91509125
atom 118 type 1 force = 23.60997493 -1.59546460 -8.37946933
atom 119 type 1 force = 24.08674111 -1.68797196 4.85267324
atom 120 type 1 force = 20.05570046 -1.45647824 20.05570046
atom 121 type 1 force = 17.23703467 9.02348770 -23.53170580
atom 122 type 1 force = 22.04480329 11.46039736 -7.85860225
atom 123 type 1 force = 22.48898501 11.68793872 4.46484895
atom 124 type 1 force = 18.76022837 9.70315711 18.76022837
atom 125 type 1 force = 12.22172419 23.03984736 -16.75012615
atom 126 type 1 force = 15.37769869 28.98186899 -5.87130935
atom 127 type 1 force = 15.68929056 29.49490915 3.20573776
atom 128 type 1 force = 13.10139621 25.39266953 13.10139621
atom 129 type 1 force = -19.22040608 -11.84065993 -19.22040608
atom 130 type 1 force = -28.20143734 -14.87266057 -7.94309856
atom 131 type 1 force = -29.73267491 -15.85541749 1.24016773
atom 132 type 1 force = -27.00816752 -14.12145507 10.81729467
atom 133 type 1 force = -22.35963987 -3.76319759 -22.35963987
atom 134 type 1 force = -32.91633949 -3.69944456 -9.50556180
atom 135 type 1 force = -34.82233318 -3.97921781 1.41119488
atom 136 type 1 force = -31.52368620 -3.53313997 12.79053042
atom 137 type 1 force = -21.93431101 3.81600153 -21.93431101
atom 138 type 1 force = -32.33349039 6.47256973 -9.28939441
atom 139 type 1 force = -34.21078061 6.92232613 1.36095451
atom 140 type 1 force = -31.01057902 6.11007515 12.48060429
atom 141 type 1 force = -17.28114180 12.12086002 -17.28114180
atom 142 type 1 force = -25.59138698 18.53110241 -7.35660565
atom 143 type 1 force = -27.03443230 19.64655029 1.02198905
atom 144 type 1 force = -24.66144952 17.62734555 9.73484126
atom 145 type 1 force = -7.94309856 -14.87266057 -28.20143734
atom 146 type 1 force = -11.01280245 -21.26019091 -11.01280245
atom 147 type 1 force = -11.83768091 -22.73462400 1.59233059
atom 148 type 1 force = -10.48786387 -20.27194709 14.89357298
atom 149 type 1 force = -9.50556180 -3.69944456 -32.91633949
atom 150 type 1 force = -13.27809009 -5.08807361 -13.27809009
atom 151 type 1 force = -14.32289090 -5.51148816 1.86737518
atom 152 type 1 force = -12.68571302 -4.89218690 17.77603195
atom 153 type 1 force = -9.28939441 6.47256973 -32.33349039
atom 154 type 1 force = -12.99738951 8.81629875 -12.99738951
atom 155 type 1 force = -14.03716902 9.44035951 1.78665335
atom 156 type 1 force = -12.45561922 8.28011476 17.33325193
atom 157 type 1 force = -7.35660565 18.53110241 -25.59138698
atom 158 type 1 force = -10.16961827 26.34829561 -10.16961827
atom 159 type 1 force = -10.98450961 27.96661569 1.36365674
atom 160 type 1 force = -9.80429752 25.03418935 13.36976116
atom 161 type 1 force = 1.24016773 -15.85541749 -29.73267491
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atom 163 type 1 force = 1.68453004 -24.35878421 1.68453004
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atom 166 type 1 force = 1.86737518 -5.51148816 -14.32289090
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atom 170 type 1 force = 1.78665335 9.44035951 -14.03716902
atom 171 type 1 force = 1.86983500 10.10931741 1.86983500
atom 172 type 1 force = 1.59642866 8.85297735 18.54010657
atom 173 type 1 force = 1.02198905 19.64655029 -27.03443230
atom 174 type 1 force = 1.36365674 27.96661569 -10.98450961
atom 175 type 1 force = 1.41504510 29.72557200 1.41504510
atom 176 type 1 force = 1.20477031 26.57424726 14.27825005
atom 177 type 1 force = 10.81729467 -14.12145507 -27.00816752
atom 178 type 1 force = 14.89357298 -20.27194709 -10.48786387
atom 179 type 1 force = 15.90822961 -21.71485466 1.45967647
atom 180 type 1 force = 14.06232206 -19.43207982 14.06232206
atom 181 type 1 force = 12.79053042 -3.53313997 -31.52368620
atom 182 type 1 force = 17.77603195 -4.89218690 -12.68571302
atom 183 type 1 force = 19.01687064 -5.32618319 1.68698950
atom 184 type 1 force = 16.76125705 -4.75699851 16.76125705
atom 185 type 1 force = 12.48060429 6.11007515 -31.01057902
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atom 187 type 1 force = 18.54010657 8.85297735 1.59642866
atom 188 type 1 force = 16.34910318 7.76230228 16.34910318
atom 189 type 1 force = 9.73484126 17.62734555 -24.66144952
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atom 191 type 1 force = 14.27825005 26.57424726 1.20477031
atom 192 type 1 force = 12.62729647 23.83209615 12.62729647
atom 193 type 1 force = -19.99171866 -19.99171866 -10.81522481
atom 194 type 1 force = -22.21685301 -22.21685301 -1.05418496
atom 195 type 1 force = -20.90360167 -20.90360167 8.38189603
atom 196 type 1 force = -14.60221280 -14.60221280 21.06706369
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atom 198 type 1 force = -28.84196355 -7.52629811 -1.36053949
atom 199 type 1 force = -27.13840292 -7.01672083 10.62737210
atom 200 type 1 force = -19.05548342 -5.14215423 26.37172514
atom 201 type 1 force = -26.32860416 4.07728849 -14.12849760
atom 202 type 1 force = -29.45352620 4.58318849 -1.41161992
atom 203 type 1 force = -27.72457218 4.23946425 10.84231505
atom 204 type 1 force = -19.48753405 3.15440598 26.79703717
atom 205 type 1 force = -22.32037443 16.49395018 -11.84257924
atom 206 type 1 force = -24.91509125 18.42572179 -1.20798475
atom 207 type 1 force = -23.53170580 17.23703467 9.02348770
atom 208 type 1 force = -16.75012615 12.22172419 23.03984736
atom 209 type 1 force = -6.65009621 -25.81879743 -13.81734568
atom 210 type 1 force = -7.52629811 -28.84196355 -1.36053949
atom 211 type 1 force = -7.01672083 -27.13840292 10.62737210
atom 212 type 1 force = -5.14215423 -19.05548342 26.37172514
atom 213 type 1 force = -8.53524161 -8.53524161 -17.90801354
atom 214 type 1 force = -9.72840422 -9.72840422 -1.78545134
atom 215 type 1 force = -9.07693592 -9.07693592 13.57479258
atom 216 type 1 force = -6.65276812 -6.65276812 33.32586386
atom 217 type 1 force = -8.76525863 5.15282174 -18.35342393
atom 218 type 1 force = -10.01412691 5.79953132 -1.86859626
atom 219 type 1 force = -9.35771471 5.34319995 13.85286497
atom 220 type 1 force = -6.86851476 3.86745619 33.90859549
atom 221 type 1 force = -7.33496514 21.06205143 -15.35131574
atom 222 type 1 force = -8.37946933 23.60997493 -1.59546460
atom 223 type 1 force = -7.85860225 22.04480329 11.46039736
atom 224 type 1 force = -5.87130935 15.37769869 28.98186899
atom 225 type 1 force = 4.07728849 -26.32860416 -14.12849760
atom 226 type 1 force = 4.58318849 -29.45352620 -1.41161992
atom 227 type 1 force = 4.23946425 -27.72457218 10.84231505
atom 228 type 1 force = 3.15440598 -19.48753405 26.79703717
atom 229 type 1 force = 5.15282174 -8.76525863 -18.35342393
atom 230 type 1 force = 5.79953132 -10.01412691 -1.86859626
atom 231 type 1 force = 5.34319995 -9.35771471 13.85286497
atom 232 type 1 force = 3.86745619 -6.86851476 33.90859549
atom 233 type 1 force = 5.24353570 5.24353570 -18.83255579
atom 234 type 1 force = 5.89518920 5.89518920 -1.96675064
atom 235 type 1 force = 5.42376872 5.42376872 14.13622138
atom 236 type 1 force = 3.91705062 3.91705062 34.52000800
atom 237 type 1 force = 4.33548347 21.47280764 -15.76602418
atom 238 type 1 force = 4.85267324 24.08674111 -1.68797196
atom 239 type 1 force = 4.46484895 22.48898501 11.68793872
atom 240 type 1 force = 3.20573776 15.68929056 29.49490915
atom 241 type 1 force = 16.49395018 -22.32037443 -11.84257924
atom 242 type 1 force = 18.42572179 -24.91509125 -1.20798475
atom 243 type 1 force = 17.23703467 -23.53170580 9.02348770
atom 244 type 1 force = 12.22172419 -16.75012615 23.03984736
atom 245 type 1 force = 21.06205143 -7.33496514 -15.35131574
atom 246 type 1 force = 23.60997493 -8.37946933 -1.59546460
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atom 248 type 1 force = 15.37769869 -5.87130935 28.98186899
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atom 250 type 1 force = 24.08674111 4.85267324 -1.68797196
atom 251 type 1 force = 22.48898501 4.46484895 11.68793872
atom 252 type 1 force = 15.68929056 3.20573776 29.49490915
atom 253 type 1 force = 17.92959271 17.92959271 -13.28150141
atom 254 type 1 force = 20.05570046 20.05570046 -1.45647824
atom 255 type 1 force = 18.76022837 18.76022837 9.70315711
atom 256 type 1 force = 13.10139621 13.10139621 25.39266953
atom 257 type 1 force = -11.84065993 -19.22040608 -19.22040608
atom 258 type 1 force = -14.87266057 -28.20143734 -7.94309856
atom 259 type 1 force = -15.85541749 -29.73267491 1.24016773
atom 260 type 1 force = -14.12145507 -27.00816752 10.81729467
atom 261 type 1 force = -14.87266057 -7.94309856 -28.20143734
atom 262 type 1 force = -21.26019091 -11.01280245 -11.01280245
atom 263 type 1 force = -22.73462400 -11.83768091 1.59233059
atom 264 type 1 force = -20.27194709 -10.48786387 14.89357298
atom 265 type 1 force = -15.85541749 1.24016773 -29.73267491
atom 266 type 1 force = -22.73462400 1.59233059 -11.83768091
atom 267 type 1 force = -24.35878421 1.68453004 1.68453004
atom 268 type 1 force = -21.71485466 1.45967647 15.90822961
atom 269 type 1 force = -14.12145507 10.81729467 -27.00816752
atom 270 type 1 force = -20.27194709 14.89357298 -10.48786387
atom 271 type 1 force = -21.71485466 15.90822961 1.45967647
atom 272 type 1 force = -19.43207982 14.06232206 14.06232206
atom 273 type 1 force = -3.76319759 -22.35963987 -22.35963987
atom 274 type 1 force = -3.69944456 -32.91633949 -9.50556180
atom 275 type 1 force = -3.97921781 -34.82233318 1.41119488
atom 276 type 1 force = -3.53313997 -31.52368620 12.79053042
atom 277 type 1 force = -3.69944456 -9.50556180 -32.91633949
atom 278 type 1 force = -5.08807361 -13.27809009 -13.27809009
atom 279 type 1 force = -5.51148816 -14.32289090 1.86737518
atom 280 type 1 force = -4.89218690 -12.68571302 17.77603195
atom 281 type 1 force = -3.97921781 1.41119488 -34.82233318
atom 282 type 1 force = -5.51148816 1.86737518 -14.32289090
atom 283 type 1 force = -5.99038160 1.96549285 1.96549285
atom 284 type 1 force = -5.32618319 1.68698950 19.01687064
atom 285 type 1 force = -3.53313997 12.79053042 -31.52368620
atom 286 type 1 force = -4.89218690 17.77603195 -12.68571302
atom 287 type 1 force = -5.32618319 19.01687064 1.68698950
atom 288 type 1 force = -4.75699851 16.76125705 16.76125705
atom 289 type 1 force = 3.81600153 -21.93431101 -21.93431101
atom 290 type 1 force = 6.47256973 -32.33349039 -9.28939441
atom 291 type 1 force = 6.92232613 -34.21078061 1.36095451
atom 292 type 1 force = 6.11007515 -31.01057902 12.48060429
atom 293 type 1 force = 6.47256973 -9.28939441 -32.33349039
atom 294 type 1 force = 8.81629875 -12.99738951 -12.99738951
atom 295 type 1 force = 9.44035951 -14.03716902 1.78665335
atom 296 type 1 force = 8.28011476 -12.45561922 17.33325193
atom 297 type 1 force = 6.92232613 1.36095451 -34.21078061
atom 298 type 1 force = 9.44035951 1.78665335 -14.03716902
atom 299 type 1 force = 10.10931741 1.86983500 1.86983500
atom 300 type 1 force = 8.85297735 1.59642866 18.54010657
atom 301 type 1 force = 6.11007515 12.48060429 -31.01057902
atom 302 type 1 force = 8.28011476 17.33325193 -12.45561922
atom 303 type 1 force = 8.85297735 18.54010657 1.59642866
atom 304 type 1 force = 7.76230228 16.34910318 16.34910318
atom 305 type 1 force = 12.12086002 -17.28114180 -17.28114180
atom 306 type 1 force = 18.53110241 -25.59138698 -7.35660565
atom 307 type 1 force = 19.64655029 -27.03443230 1.02198905
atom 308 type 1 force = 17.62734555 -24.66144952 9.73484126
atom 309 type 1 force = 18.53110241 -7.35660565 -25.59138698
atom 310 type 1 force = 26.34829561 -10.16961827 -10.16961827
atom 311 type 1 force = 27.96661569 -10.98450961 1.36365674
atom 312 type 1 force = 25.03418935 -9.80429752 13.36976116
atom 313 type 1 force = 19.64655029 1.02198905 -27.03443230
atom 314 type 1 force = 27.96661569 1.36365674 -10.98450961
atom 315 type 1 force = 29.72557200 1.41504510 1.41504510
atom 316 type 1 force = 26.57424726 1.20477031 14.27825005
atom 317 type 1 force = 17.62734555 9.73484126 -24.66144952
atom 318 type 1 force = 25.03418935 13.36976116 -9.80429752
atom 319 type 1 force = 26.57424726 14.27825005 1.20477031
atom 320 type 1 force = 23.83209615 12.62729647 12.62729647
atom 321 type 1 force = -14.97815555 -14.97815555 -14.97815555
atom 322 type 1 force = -16.92926851 -16.92926851 -1.45799746
atom 323 type 1 force = -15.81597203 -15.81597203 11.41027311
atom 324 type 1 force = -11.38886961 -11.38886961 28.90114928
atom 325 type 1 force = -16.92926851 -1.45799746 -16.92926851
atom 326 type 1 force = -19.20730660 -1.68453908 -1.68453908
atom 327 type 1 force = -17.94904110 -1.59402758 12.85873189
atom 328 type 1 force = -12.90979034 -1.20469701 31.80199945
atom 329 type 1 force = -15.81597203 11.41027311 -15.81597203
atom 330 type 1 force = -17.94904110 12.85873189 -1.59402758
atom 331 type 1 force = -16.80627245 11.92864964 11.92864964
atom 332 type 1 force = -12.13379778 8.56834247 30.09463758
atom 333 type 1 force = -11.38886961 28.90114928 -11.38886961
atom 334 type 1 force = -12.90979034 31.80199945 -1.20469701
atom 335 type 1 force = -12.13379778 30.09463758 8.56834247
atom 336 type 1 force = -7.98943702 20.40891689 20.40891689
atom 337 type 1 force = -1.45799746 -16.92926851 -16.92926851
atom 338 type 1 force = -1.68453908 -19.20730660 -1.68453908
atom 339 type 1 force = -1.59402758 -17.94904110 12.85873189
atom 340 type 1 force = -1.20469701 -12.90979034 31.80199945
atom 341 type 1 force = -1.68453908 -1.68453908 -19.20730660
atom 342 type 1 force = -1.96550240 -1.96550240 -1.96550240
atom 343 type 1 force = -1.86984460 -1.86984460 14.51333883
atom 344 type 1 force = -1.41505161 -1.41505161 35.13240960
atom 345 type 1 force = -1.59402758 12.85873189 -17.94904110
atom 346 type 1 force = -1.86984460 14.51333883 -1.86984460
atom 347 type 1 force = -1.78907352 13.44611560 13.44611560
atom 348 type 1 force = -1.36374201 9.61605868 33.19437054
atom 349 type 1 force = -1.20469701 31.80199945 -12.90979034
atom 350 type 1 force = -1.41505161 35.13240960 -1.41505161
atom 351 type 1 force = -1.36374201 33.19437054 9.61605868
atom 352 type 1 force = -0.05903354 22.54443066 22.54443066
atom 353 type 1 force = 11.41027311 -15.81597203 -15.81597203
atom 354 type 1 force = 12.85873189 -17.94904110 -1.59402758
atom 355 type 1 force = 11.92864964 -16.80627245 11.92864964
atom 356 type 1 force = 8.56834247 -12.13379778 30.09463758
atom 357 type 1 force = 12.85873189 -1.59402758 -17.94904110
atom 358 type 1 force = 14.51333883 -1.86984460 -1.86984460
atom 359 type 1 force = 13.44611560 -1.78907352 13.44611560
atom 360 type 1 force = 9.61605868 -1.36374201 33.19437054
atom 361 type 1 force = 11.92864964 11.92864964 -16.80627245
atom 362 type 1 force = 13.44611560 13.44611560 -1.78907352
atom 363 type 1 force = 12.46427243 12.46427243 12.46427243
atom 364 type 1 force = 8.93120282 8.93120282 31.41735354
atom 365 type 1 force = 8.56834247 30.09463758 -12.13379778
atom 366 type 1 force = 9.61605868 33.19437054 -1.36374201
atom 367 type 1 force = 8.93120282 31.41735354 8.93120282
atom 368 type 1 force = 7.51820472 21.33963087 21.33963087
atom 369 type 1 force = 28.90114928 -11.38886961 -11.38886961
atom 370 type 1 force = 31.80199945 -12.90979034 -1.20469701
atom 371 type 1 force = 30.09463758 -12.13379778 8.56834247
atom 372 type 1 force = 20.40891689 -7.98943702 20.40891689
atom 373 type 1 force = 31.80199945 -1.20469701 -12.90979034
atom 374 type 1 force = 35.13240960 -1.41505161 -1.41505161
atom 375 type 1 force = 33.19437054 -1.36374201 9.61605868
atom 376 type 1 force = 22.54443066 -0.05903354 22.54443066
atom 377 type 1 force = 30.09463758 8.56834247 -12.13379778
atom 378 type 1 force = 33.19437054 9.61605868 -1.36374201
atom 379 type 1 force = 31.41735354 8.93120282 8.93120282
atom 380 type 1 force = 21.33963087 7.51820472 21.33963087
atom 381 type 1 force = 20.40891689 20.40891689 -7.98943702
atom 382 type 1 force = 22.54443066 22.54443066 -0.05903354
atom 383 type 1 force = 21.33963087 21.33963087 7.51820472
atom 384 type 1 force = 15.35341397 15.35341397 15.35341397
atom 385 type 1 force = -16.66741222 -16.66741222 -16.66741222
atom 386 type 1 force = -19.85031933 -19.85031933 -3.98344387
atom 387 type 1 force = -19.43730687 -19.43730687 6.96178513
atom 388 type 1 force = -15.18932136 -15.18932136 21.01574688
atom 389 type 1 force = -19.85031933 -3.98344387 -19.85031933
atom 390 type 1 force = -23.82243631 -4.78323257 -4.78323257
atom 391 type 1 force = -23.34406067 -4.69028788 8.30272363
atom 392 type 1 force = -18.21448493 -3.70410791 24.70385633
atom 393 type 1 force = -19.43730687 6.96178513 -19.43730687
atom 394 type 1 force = -23.34406067 8.30272363 -4.69028788
atom 395 type 1 force = -22.89789913 8.07493794 8.07493794
atom 396 type 1 force = -17.90164117 6.29805476 24.19631390
atom 397 type 1 force = -15.18932136 21.01574688 -15.18932136
atom 398 type 1 force = -18.21448493 24.70385633 -3.70410791
atom 399 type 1 force = -17.90164117 24.19631390 6.29805476
atom 400 type 1 force = -14.20113292 18.72953627 18.72953627
atom 401 type 1 force = -3.98344387 -19.85031933 -19.85031933
atom 402 type 1 force = -4.78323257 -23.82243631 -4.78323257
atom 403 type 1 force = -4.69028788 -23.34406067 8.30272363
atom 404 type 1 force = -3.70410791 -18.21448493 24.70385633
atom 405 type 1 force = -4.78323257 -4.78323257 -23.82243631
atom 406 type 1 force = -5.80377125 -5.80377125 -5.80377125
atom 407 type 1 force = -5.70559704 -5.70559704 9.92019061
atom 408 type 1 force = -4.50644298 -4.50644298 29.18760907
atom 409 type 1 force = -4.69028788 8.30272363 -23.34406067
atom 410 type 1 force = -5.70559704 9.92019061 -5.70559704
atom 411 type 1 force = -5.62247249 9.63698505 9.63698505
atom 412 type 1 force = -4.45580031 7.45685502 28.57766481
atom 413 type 1 force = -3.70410791 24.70385633 -18.21448493
atom 414 type 1 force = -4.50644298 29.18760907 -4.50644298
atom 415 type 1 force = -4.45580031 28.57766481 7.45685502
atom 416 type 1 force = -3.58115077 22.01147050 22.01147050
atom 417 type 1 force = 6.96178513 -19.43730687 -19.43730687
atom 418 type 1 force = 8.30272363 -23.34406067 -4.69028788
atom 419 type 1 force = 8.07493794 -22.89789913 8.07493794
atom 420 type 1 force = 6.29805476 -17.90164117 24.19631390
atom 421 type 1 force = 8.30272363 -4.69028788 -23.34406067
atom 422 type 1 force = 9.92019061 -5.70559704 -5.70559704
atom 423 type 1 force = 9.63698505 -5.62247249 9.63698505
atom 424 type 1 force = 7.45685502 -4.45580031 28.57766481
atom 425 type 1 force = 8.07493794 8.07493794 -22.89789913
atom 426 type 1 force = 9.63698505 9.63698505 -5.62247249
atom 427 type 1 force = 9.35876283 9.35876283 9.35876283
atom 428 type 1 force = 7.24215725 7.24215725 27.99348422
atom 429 type 1 force = 6.29805476 24.19631390 -17.90164117
atom 430 type 1 force = 7.45685502 28.57766481 -4.45580031
atom 431 type 1 force = 7.24215725 27.99348422 7.24215725
atom 432 type 1 force = 5.64052374 21.58067859 21.58067859
atom 433 type 1 force = 21.01574688 -15.18932136 -15.18932136
atom 434 type 1 force = 24.70385633 -18.21448493 -3.70410791
atom 435 type 1 force = 24.19631390 -17.90164117 6.29805476
atom 436 type 1 force = 18.72953627 -14.20113292 18.72953627
atom 437 type 1 force = 24.70385633 -3.70410791 -18.21448493
atom 438 type 1 force = 29.18760907 -4.50644298 -4.50644298
atom 439 type 1 force = 28.57766481 -4.45580031 7.45685502
atom 440 type 1 force = 22.01147050 -3.58115077 22.01147050
atom 441 type 1 force = 24.19631390 6.29805476 -17.90164117
atom 442 type 1 force = 28.57766481 7.45685502 -4.45580031
atom 443 type 1 force = 27.99348422 7.24215725 7.24215725
atom 444 type 1 force = 21.58067859 5.64052374 21.58067859
atom 445 type 1 force = 18.72953627 18.72953627 -14.20113292
atom 446 type 1 force = 22.01147050 22.01147050 -3.58115077
atom 447 type 1 force = 21.58067859 21.58067859 5.64052374
atom 448 type 1 force = 16.69013657 16.69013657 16.69013657
atom 449 type 1 force = -10.81522481 -19.99171866 -19.99171866
atom 450 type 1 force = -13.81734568 -25.81879743 -6.65009621
atom 451 type 1 force = -14.12849760 -26.32860416 4.07728849
atom 452 type 1 force = -11.84257924 -22.32037443 16.49395018
atom 453 type 1 force = -13.81734568 -6.65009621 -25.81879743
atom 454 type 1 force = -17.90801354 -8.53524161 -8.53524161
atom 455 type 1 force = -18.35342393 -8.76525863 5.15282174
atom 456 type 1 force = -15.35131574 -7.33496514 21.06205143
atom 457 type 1 force = -14.12849760 4.07728849 -26.32860416
atom 458 type 1 force = -18.35342393 5.15282174 -8.76525863
atom 459 type 1 force = -18.83255579 5.24353570 5.24353570
atom 460 type 1 force = -15.76602418 4.33548347 21.47280764
atom 461 type 1 force = -11.84257924 16.49395018 -22.32037443
atom 462 type 1 force = -15.35131574 21.06205143 -7.33496514
atom 463 type 1 force = -15.76602418 21.47280764 4.33548347
atom 464 type 1 force = -13.28150141 17.92959271 17.92959271
atom 465 type 1 force = -1.05418496 -22.21685301 -22.21685301
atom 466 type 1 force = -1.36053949 -28.84196355 -7.52629811
atom 467 type 1 force = -1.41161992 -29.45352620 4.58318849
atom 468 type 1 force = -1.20798475 -24.91509125 18.42572179
atom 469 type 1 force = -1.36053949 -7.52629811 -28.84196355
atom 470 type 1 force = -1.78545134 -9.72840422 -9.72840422
atom 471 type 1 force = -1.86859626 -10.01412691 5.79953132
atom 472 type 1 force = -1.59546460 -8.37946933 23.60997493
atom 473 type 1 force = -1.41161992 4.58318849 -29.45352620
atom 474 type 1 force = -1.86859626 5.79953132 -10.01412691
atom 475 type 1 force = -1.96675064 5.89518920 5.89518920
atom 476 type 1 force = -1.68797196 4.85267324 24.08674111
atom 477 type 1 force = -1.20798475 18.42572179 -24.91509125
atom 478 type 1 force = -1.59546460 23.60997493 -8.37946933
atom 479 type 1 force = -1.68797196 24.08674111 4.85267324
atom 480 type 1 force = -1.45647824 20.05570046 20.05570046
atom 481 type 1 force = 8.38189603 -20.90360167 -20.90360167
atom 482 type 1 force = 10.62737210 -27.13840292 -7.01672083
atom 483 type 1 force = 10.84231505 -27.72457218 4.23946425
atom 484 type 1 force = 9.02348770 -23.53170580 17.23703467
atom 485 type 1 force = 10.62737210 -7.01672083 -27.13840292
atom 486 type 1 force = 13.57479258 -9.07693592 -9.07693592
atom 487 type 1 force = 13.85286497 -9.35771471 5.34319995
atom 488 type 1 force = 11.46039736 -7.85860225 22.04480329
atom 489 type 1 force = 10.84231505 4.23946425 -27.72457218
atom 490 type 1 force = 13.85286497 5.34319995 -9.35771471
atom 491 type 1 force = 14.13622138 5.42376872 5.42376872
atom 492 type 1 force = 11.68793872 4.46484895 22.48898501
atom 493 type 1 force = 9.02348770 17.23703467 -23.53170580
atom 494 type 1 force = 11.46039736 22.04480329 -7.85860225
atom 495 type 1 force = 11.68793872 22.48898501 4.46484895
atom 496 type 1 force = 9.70315711 18.76022837 18.76022837
atom 497 type 1 force = 21.06706369 -14.60221280 -14.60221280
atom 498 type 1 force = 26.37172514 -19.05548342 -5.14215423
atom 499 type 1 force = 26.79703717 -19.48753405 3.15440598
atom 500 type 1 force = 23.03984736 -16.75012615 12.22172419
atom 501 type 1 force = 26.37172514 -5.14215423 -19.05548342
atom 502 type 1 force = 33.32586386 -6.65276812 -6.65276812
atom 503 type 1 force = 33.90859549 -6.86851476 3.86745619
atom 504 type 1 force = 28.98186899 -5.87130935 15.37769869
atom 505 type 1 force = 26.79703717 3.15440598 -19.48753405
atom 506 type 1 force = 33.90859549 3.86745619 -6.86851476
atom 507 type 1 force = 34.52000800 3.91705062 3.91705062
atom 508 type 1 force = 29.49490915 3.20573776 15.68929056
atom 509 type 1 force = 23.03984736 12.22172419 -16.75012615
atom 510 type 1 force = 28.98186899 15.37769869 -5.87130935
atom 511 type 1 force = 29.49490915 15.68929056 3.20573776
atom 512 type 1 force = 25.39266953 13.10139621 13.10139621
The local contribution to forces
atom 1 type 1 force = 19.08247592 19.08247592 11.76292282
atom 2 type 1 force = 22.22041832 22.22041832 3.67657991
atom 3 type 1 force = 21.79695406 21.79695406 -3.89682214
atom 4 type 1 force = 17.21123489 17.21123489 -12.20532956
atom 5 type 1 force = 28.10248005 7.95905320 14.87011505
atom 6 type 1 force = 32.80628293 9.49501108 3.69848623
atom 7 type 1 force = 32.23420637 9.26013187 -6.45884282
atom 8 type 1 force = 25.53522627 7.39256536 -18.51702966
atom 9 type 1 force = 29.62533286 -1.21361462 15.84449757
atom 10 type 1 force = 34.72171711 -1.41028636 3.97141387
atom 11 type 1 force = 34.11305924 -1.36015378 -6.91252729
atom 12 type 1 force = 26.97375583 -0.97325576 -19.62990300
atom 13 type 1 force = 26.89981896 -10.77610741 14.12401703
atom 14 type 1 force = 31.42611377 -12.75969076 3.52304272
atom 15 type 1 force = 30.89940370 -12.46272407 -6.09765311
atom 16 type 1 force = 24.57829723 -9.70094338 -17.63309142
atom 17 type 1 force = 7.95905320 28.10248005 14.87011505
atom 18 type 1 force = 9.49501108 32.80628293 3.69848623
atom 19 type 1 force = 9.26013187 32.23420637 -6.45884282
atom 20 type 1 force = 7.39256536 25.53522627 -18.51702966
atom 21 type 1 force = 11.00998921 11.00998921 21.25820221
atom 22 type 1 force = 13.27691255 13.27691255 5.08579399
atom 23 type 1 force = 12.99350690 12.99350690 -8.81677059
atom 24 type 1 force = 10.17170039 10.17170039 -26.31621216
atom 25 type 1 force = 11.82543519 -1.58618105 22.73806873
atom 26 type 1 force = 14.32394579 -1.86250712 5.51449963
atom 27 type 1 force = 14.03648086 -1.78652441 -9.43786461
atom 28 type 1 force = 10.98569329 -1.36900422 -27.92794689
atom 29 type 1 force = 10.48601541 -14.87899713 20.27007915
atom 30 type 1 force = 12.68979942 -17.76186364 4.89386983
atom 31 type 1 force = 12.46033628 -17.32460595 -8.27084687
atom 32 type 1 force = 9.80439449 -13.38175339 -25.00210115
atom 33 type 1 force = -1.21361462 29.62533286 15.84449757
atom 34 type 1 force = -1.41028636 34.72171711 3.97141387
atom 35 type 1 force = -1.36015378 34.11305924 -6.91252729
atom 36 type 1 force = -0.97325576 26.97375583 -19.62990300
atom 37 type 1 force = -1.58618105 11.82543519 22.73806873
atom 38 type 1 force = -1.86250712 14.32394579 5.51449963
atom 39 type 1 force = -1.78652441 14.03648086 -9.43786461
atom 40 type 1 force = -1.36900422 10.98569329 -27.92794689
atom 41 type 1 force = -1.68015365 -1.68015365 24.36573714
atom 42 type 1 force = -1.96258405 -1.96258405 5.99622606
atom 43 type 1 force = -1.86394356 -1.86394356 -10.09862147
atom 44 type 1 force = -1.41479144 -1.41479144 -29.68199800
atom 45 type 1 force = -1.45832084 -15.89611505 21.72476965
atom 46 type 1 force = -1.69020818 -19.00382657 5.32973259
atom 47 type 1 force = -1.59336025 -18.52919996 -8.85027409
atom 48 type 1 force = -1.21072471 -14.28329742 -26.55456846
atom 49 type 1 force = -10.77610741 26.89981896 14.12401703
atom 50 type 1 force = -12.75969076 31.42611377 3.52304272
atom 51 type 1 force = -12.46272407 30.89940370 -6.09765311
atom 52 type 1 force = -9.70094338 24.57829723 -17.63309142
atom 53 type 1 force = -14.87899713 10.48601541 20.27007915
atom 54 type 1 force = -17.76186364 12.68979942 4.89386983
atom 55 type 1 force = -17.32460595 12.46033628 -8.27084687
atom 56 type 1 force = -13.38175339 9.80439449 -25.00210115
atom 57 type 1 force = -15.89611505 -1.45832084 21.72476965
atom 58 type 1 force = -19.00382657 -1.69020818 5.32973259
atom 59 type 1 force = -18.52919996 -1.59336025 -8.85027409
atom 60 type 1 force = -14.28329742 -1.21072471 -26.55456846
atom 61 type 1 force = -14.04553204 -14.04553204 19.44116145
atom 62 type 1 force = -16.75412095 -16.75412095 4.76531942
atom 63 type 1 force = -16.33626017 -16.33626017 -7.75224662
atom 64 type 1 force = -12.62620714 -12.62620714 -23.83002967
atom 65 type 1 force = 19.96528602 10.78964306 19.96528602
atom 66 type 1 force = 25.79154194 13.81897503 6.65478097
atom 67 type 1 force = 26.30874756 14.12176793 -4.05808099
atom 68 type 1 force = 22.31742413 11.81043065 -16.48424858
atom 69 type 1 force = 22.18597523 1.05067023 22.18597523
atom 70 type 1 force = 28.80935432 1.36586446 7.52302469
atom 71 type 1 force = 29.42420867 1.40812961 -4.57608612
atom 72 type 1 force = 24.89302275 1.17877403 -18.43599691
atom 73 type 1 force = 20.87617277 -8.38428684 20.87617277
atom 74 type 1 force = 27.10593917 -10.62355896 7.01685818
atom 75 type 1 force = 27.68775326 -10.84228721 -4.23559300
atom 76 type 1 force = 23.50996094 -9.06707801 -17.25018889
atom 77 type 1 force = 14.52516820 -21.04562850 14.52516820
atom 78 type 1 force = 19.04000101 -26.31172031 5.09424068
atom 79 type 1 force = 19.47171785 -26.72285672 -3.20444783
atom 80 type 1 force = 16.74442529 -22.98616815 -12.29791778
atom 81 type 1 force = 6.65478097 13.81897503 25.79154194
atom 82 type 1 force = 8.53350063 17.89139626 8.53350063
atom 83 type 1 force = 8.76195150 18.34240485 -5.14097382
atom 84 type 1 force = 7.32798428 15.34126612 -21.05874985
atom 85 type 1 force = 7.52302469 1.36586446 28.80935432
atom 86 type 1 force = 9.72751587 1.78264105 9.72751587
atom 87 type 1 force = 10.01199427 1.86370837 -5.79263902
atom 88 type 1 force = 8.37877175 1.58665893 -23.61209164
atom 89 type 1 force = 7.01685818 -10.62355896 27.10593917
atom 90 type 1 force = 9.07153968 -13.55982992 9.07153968
atom 91 type 1 force = 9.36133573 -13.84826438 -5.34269195
atom 92 type 1 force = 7.85925918 -11.45909208 -22.05753687
atom 93 type 1 force = 5.09424068 -26.31172031 19.04000101
atom 94 type 1 force = 6.65228466 -33.24000182 6.65228466
atom 95 type 1 force = 6.86328628 -33.78931381 -3.86375557
atom 96 type 1 force = 5.84543435 -28.86920703 -15.36410439
atom 97 type 1 force = -4.05808099 14.12176793 26.30874756
atom 98 type 1 force = -5.14097382 18.34240485 8.76195150
atom 99 type 1 force = -5.24546097 18.82369361 -5.24546097
atom 100 type 1 force = -4.34077504 15.76030238 -21.48050862
atom 101 type 1 force = -4.57608612 1.40812961 29.42420867
atom 102 type 1 force = -5.79263902 1.86370837 10.01199427
atom 103 type 1 force = -5.89138557 1.96915500 -5.89138557
atom 104 type 1 force = -4.85311330 1.69666927 -24.10040223
atom 105 type 1 force = -4.23559300 -10.84228721 27.68775326
atom 106 type 1 force = -5.34269195 -13.84826438 9.36133573
atom 107 type 1 force = -5.42086013 -14.13031131 -5.42086013
atom 108 type 1 force = -4.46274712 -11.68856794 -22.49313263
atom 109 type 1 force = -3.20444783 -26.72285672 19.47171785
atom 110 type 1 force = -3.86375557 -33.78931381 6.86328628
atom 111 type 1 force = -3.91702506 -34.41529350 -3.91702506
atom 112 type 1 force = -3.22649094 -29.38836709 -15.68275475
atom 113 type 1 force = -16.48424858 11.81043065 22.31742413
atom 114 type 1 force = -21.05874985 15.34126612 7.32798428
atom 115 type 1 force = -21.48050862 15.76030238 -4.34077504
atom 116 type 1 force = -17.94914032 13.27292142 -17.94914032
atom 117 type 1 force = -18.43599691 1.17877403 24.89302275
atom 118 type 1 force = -23.61209164 1.58665893 8.37877175
atom 119 type 1 force = -24.10040223 1.69666927 -4.85311330
atom 120 type 1 force = -20.05482266 1.45394102 -20.05482266
atom 121 type 1 force = -17.25018889 -9.06707801 23.50996094
atom 122 type 1 force = -22.05753687 -11.45909208 7.85925918
atom 123 type 1 force = -22.49313263 -11.68856794 -4.46274712
atom 124 type 1 force = -18.76239389 -9.69629783 -18.76239389
atom 125 type 1 force = -12.29791778 -22.98616815 16.74442529
atom 126 type 1 force = -15.36410439 -28.86920703 5.84543435
atom 127 type 1 force = -15.68275475 -29.38836709 -3.22649094
atom 128 type 1 force = -13.13398635 -25.28858790 -13.13398635
atom 129 type 1 force = 19.08247592 11.76292282 19.08247592
atom 130 type 1 force = 28.10248005 14.87011505 7.95905320
atom 131 type 1 force = 29.62533286 15.84449757 -1.21361462
atom 132 type 1 force = 26.89981896 14.12401703 -10.77610741
atom 133 type 1 force = 22.22041832 3.67657991 22.22041832
atom 134 type 1 force = 32.80628293 3.69848623 9.49501108
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atom 138 type 1 force = 32.23420637 -6.45884282 9.26013187
atom 139 type 1 force = 34.11305924 -6.91252729 -1.36015378
atom 140 type 1 force = 30.89940370 -6.09765311 -12.46272407
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atom 143 type 1 force = 26.97375583 -19.62990300 -0.97325576
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atom 145 type 1 force = 7.95905320 14.87011505 28.10248005
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atom 149 type 1 force = 9.49501108 3.69848623 32.80628293
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atom 151 type 1 force = 14.32394579 5.51449963 -1.86250712
atom 152 type 1 force = 12.68979942 4.89386983 -17.76186364
atom 153 type 1 force = 9.26013187 -6.45884282 32.23420637
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atom 180 type 1 force = -14.04553204 19.44116145 -14.04553204
atom 181 type 1 force = -12.75969076 3.52304272 31.42611377
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atom 183 type 1 force = -19.00382657 5.32973259 -1.69020818
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atom 193 type 1 force = 19.96528602 19.96528602 10.78964306
atom 194 type 1 force = 22.18597523 22.18597523 1.05067023
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atom 198 type 1 force = 28.80935432 7.52302469 1.36586446
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atom 200 type 1 force = 19.04000101 5.09424068 -26.31172031
atom 201 type 1 force = 26.30874756 -4.05808099 14.12176793
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atom 203 type 1 force = 27.68775326 -4.23559300 -10.84228721
atom 204 type 1 force = 19.47171785 -3.20444783 -26.72285672
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atom 208 type 1 force = 16.74442529 -12.29791778 -22.98616815
atom 209 type 1 force = 6.65478097 25.79154194 13.81897503
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atom 214 type 1 force = 9.72751587 9.72751587 1.78264105
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atom 220 type 1 force = 6.86328628 -3.86375557 -33.78931381
atom 221 type 1 force = 7.32798428 -21.05874985 15.34126612
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atom 228 type 1 force = -3.20444783 19.47171785 -26.72285672
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atom 234 type 1 force = -5.89138557 -5.89138557 1.96915500
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atom 289 type 1 force = -3.89682214 21.79695406 21.79695406
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atom 292 type 1 force = -6.09765311 30.89940370 -12.46272407
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atom 300 type 1 force = -8.85027409 -1.59336025 -18.52919996
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atom 321 type 1 force = 14.97262862 14.97262862 14.97262862
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atom 328 type 1 force = 12.88492629 1.21060655 -31.69670741
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atom 330 type 1 force = 17.94615951 -12.85225424 1.58775673
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atom 360 type 1 force = -9.61396794 1.36264648 -33.09923170
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atom 380 type 1 force = -21.20087005 -7.41924997 -21.20087005
atom 381 type 1 force = -20.26218289 -20.26218289 8.05365821
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atom 385 type 1 force = 16.65584911 16.65584911 16.65584911
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atom 392 type 1 force = 18.22965906 3.72269873 -24.67715552
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atom 404 type 1 force = 3.72269873 18.22965906 -24.67715552
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atom 436 type 1 force = -18.69349913 14.22957511 -18.69349913
atom 437 type 1 force = -24.67715552 3.72269873 18.22965906
atom 438 type 1 force = -29.15717145 4.51160579 4.51160579
atom 439 type 1 force = -28.53331954 4.45873957 -7.45092939
atom 440 type 1 force = -21.98896918 3.60115602 -21.98896918
atom 441 type 1 force = -24.17034270 -6.27208191 17.91691450
atom 442 type 1 force = -28.53331954 -7.45092939 4.45873957
atom 443 type 1 force = -27.96024858 -7.24537268 -7.24537268
atom 444 type 1 force = -21.55749112 -5.62708468 -21.55749112
atom 445 type 1 force = -18.69349913 -18.69349913 14.22957511
atom 446 type 1 force = -21.98896918 -21.98896918 3.60115602
atom 447 type 1 force = -21.55749112 -21.55749112 -5.62708468
atom 448 type 1 force = -16.64719537 -16.64719537 -16.64719537
atom 449 type 1 force = 10.78964306 19.96528602 19.96528602
atom 450 type 1 force = 13.81897503 25.79154194 6.65478097
atom 451 type 1 force = 14.12176793 26.30874756 -4.05808099
atom 452 type 1 force = 11.81043065 22.31742413 -16.48424858
atom 453 type 1 force = 13.81897503 6.65478097 25.79154194
atom 454 type 1 force = 17.89139626 8.53350063 8.53350063
atom 455 type 1 force = 18.34240485 8.76195150 -5.14097382
atom 456 type 1 force = 15.34126612 7.32798428 -21.05874985
atom 457 type 1 force = 14.12176793 -4.05808099 26.30874756
atom 458 type 1 force = 18.34240485 -5.14097382 8.76195150
atom 459 type 1 force = 18.82369361 -5.24546097 -5.24546097
atom 460 type 1 force = 15.76030238 -4.34077504 -21.48050862
atom 461 type 1 force = 11.81043065 -16.48424858 22.31742413
atom 462 type 1 force = 15.34126612 -21.05874985 7.32798428
atom 463 type 1 force = 15.76030238 -21.48050862 -4.34077504
atom 464 type 1 force = 13.27292142 -17.94914032 -17.94914032
atom 465 type 1 force = 1.05067023 22.18597523 22.18597523
atom 466 type 1 force = 1.36586446 28.80935432 7.52302469
atom 467 type 1 force = 1.40812961 29.42420867 -4.57608612
atom 468 type 1 force = 1.17877403 24.89302275 -18.43599691
atom 469 type 1 force = 1.36586446 7.52302469 28.80935432
atom 470 type 1 force = 1.78264105 9.72751587 9.72751587
atom 471 type 1 force = 1.86370837 10.01199427 -5.79263902
atom 472 type 1 force = 1.58665893 8.37877175 -23.61209164
atom 473 type 1 force = 1.40812961 -4.57608612 29.42420867
atom 474 type 1 force = 1.86370837 -5.79263902 10.01199427
atom 475 type 1 force = 1.96915500 -5.89138557 -5.89138557
atom 476 type 1 force = 1.69666927 -4.85311330 -24.10040223
atom 477 type 1 force = 1.17877403 -18.43599691 24.89302275
atom 478 type 1 force = 1.58665893 -23.61209164 8.37877175
atom 479 type 1 force = 1.69666927 -24.10040223 -4.85311330
atom 480 type 1 force = 1.45394102 -20.05482266 -20.05482266
atom 481 type 1 force = -8.38428684 20.87617277 20.87617277
atom 482 type 1 force = -10.62355896 27.10593917 7.01685818
atom 483 type 1 force = -10.84228721 27.68775326 -4.23559300
atom 484 type 1 force = -9.06707801 23.50996094 -17.25018889
atom 485 type 1 force = -10.62355896 7.01685818 27.10593917
atom 486 type 1 force = -13.55982992 9.07153968 9.07153968
atom 487 type 1 force = -13.84826438 9.36133573 -5.34269195
atom 488 type 1 force = -11.45909208 7.85925918 -22.05753687
atom 489 type 1 force = -10.84228721 -4.23559300 27.68775326
atom 490 type 1 force = -13.84826438 -5.34269195 9.36133573
atom 491 type 1 force = -14.13031131 -5.42086013 -5.42086013
atom 492 type 1 force = -11.68856794 -4.46274712 -22.49313263
atom 493 type 1 force = -9.06707801 -17.25018889 23.50996094
atom 494 type 1 force = -11.45909208 -22.05753687 7.85925918
atom 495 type 1 force = -11.68856794 -22.49313263 -4.46274712
atom 496 type 1 force = -9.69629783 -18.76239389 -18.76239389
atom 497 type 1 force = -21.04562850 14.52516820 14.52516820
atom 498 type 1 force = -26.31172031 19.04000101 5.09424068
atom 499 type 1 force = -26.72285672 19.47171785 -3.20444783
atom 500 type 1 force = -22.98616815 16.74442529 -12.29791778
atom 501 type 1 force = -26.31172031 5.09424068 19.04000101
atom 502 type 1 force = -33.24000182 6.65228466 6.65228466
atom 503 type 1 force = -33.78931381 6.86328628 -3.86375557
atom 504 type 1 force = -28.86920703 5.84543435 -15.36410439
atom 505 type 1 force = -26.72285672 -3.20444783 19.47171785
atom 506 type 1 force = -33.78931381 -3.86375557 6.86328628
atom 507 type 1 force = -34.41529350 -3.91702506 -3.91702506
atom 508 type 1 force = -29.38836709 -3.22649094 -15.68275475
atom 509 type 1 force = -22.98616815 -12.29791778 16.74442529
atom 510 type 1 force = -28.86920703 -15.36410439 5.84543435
atom 511 type 1 force = -29.38836709 -15.68275475 -3.22649094
atom 512 type 1 force = -25.28858790 -13.13398635 -13.13398635
The core correction contribution to forces
atom 1 type 1 force = 0.01640714 0.01640714 0.02156562
atom 2 type 1 force = 0.01655767 0.01655767 0.02083145
atom 3 type 1 force = 0.01665141 0.01665141 0.02103174
atom 4 type 1 force = 0.01893242 0.01893242 0.01829687
atom 5 type 1 force = 0.04397625 0.00126472 0.00094065
atom 6 type 1 force = 0.04350550 -0.00037746 -0.00020981
atom 7 type 1 force = 0.04386261 -0.00129977 0.00051239
atom 8 type 1 force = 0.04422357 0.00037393 -0.00082312
atom 9 type 1 force = 0.04369721 0.00144048 0.00059350
atom 10 type 1 force = 0.04404912 -0.00015488 -0.00047079
atom 11 type 1 force = 0.04423361 0.00004809 0.00045222
atom 12 type 1 force = 0.04414727 0.00072118 -0.00049540
atom 13 type 1 force = 0.04307159 0.00312617 0.00100248
atom 14 type 1 force = 0.04384180 0.00180927 -0.00041505
atom 15 type 1 force = 0.04323036 0.00124716 0.00084029
atom 16 type 1 force = 0.04314224 -0.00013750 -0.00157108
atom 17 type 1 force = 0.00126472 0.04397625 0.00094065
atom 18 type 1 force = -0.00037746 0.04350550 -0.00020981
atom 19 type 1 force = -0.00129977 0.04386261 0.00051239
atom 20 type 1 force = 0.00037393 0.04422357 -0.00082312
atom 21 type 1 force = 0.00000292 0.00000292 0.00068790
atom 22 type 1 force = 0.00002069 0.00002069 -0.00013599
atom 23 type 1 force = 0.00009206 0.00009206 -0.00018535
atom 24 type 1 force = 0.00006293 0.00006293 -0.00015782
atom 25 type 1 force = -0.00040318 0.00008334 0.00122857
atom 26 type 1 force = 0.00022756 0.00009627 0.00007646
atom 27 type 1 force = 0.00014516 0.00003378 -0.00004844
atom 28 type 1 force = -0.00000848 -0.00001988 -0.00017017
atom 29 type 1 force = 0.00014684 0.00045300 0.00099635
atom 30 type 1 force = 0.00038232 0.00005160 0.00009269
atom 31 type 1 force = 0.00023535 -0.00001751 0.00051370
atom 32 type 1 force = -0.00031371 -0.00086574 -0.00051644
atom 33 type 1 force = 0.00144048 0.04369721 0.00059350
atom 34 type 1 force = -0.00015488 0.04404912 -0.00047079
atom 35 type 1 force = 0.00004809 0.04423361 0.00045222
atom 36 type 1 force = 0.00072118 0.04414727 -0.00049540
atom 37 type 1 force = 0.00008334 -0.00040318 0.00122857
atom 38 type 1 force = 0.00009627 0.00022756 0.00007646
atom 39 type 1 force = 0.00003378 0.00014516 -0.00004844
atom 40 type 1 force = -0.00001988 -0.00000848 -0.00017017
atom 41 type 1 force = 0.00004828 0.00004828 0.00136168
atom 42 type 1 force = 0.00000777 0.00000777 0.00014414
atom 43 type 1 force = 0.00019167 0.00019167 0.00040159
atom 44 type 1 force = 0.00001022 0.00001022 -0.00010650
atom 45 type 1 force = 0.00014613 0.00021615 0.00142168
atom 46 type 1 force = -0.00012258 0.00015606 0.00000380
atom 47 type 1 force = 0.00001094 0.00024348 0.00020326
atom 48 type 1 force = -0.00061790 -0.00056415 -0.00090138
atom 49 type 1 force = 0.00312617 0.04307159 0.00100248
atom 50 type 1 force = 0.00180927 0.04384180 -0.00041505
atom 51 type 1 force = 0.00124716 0.04323036 0.00084029
atom 52 type 1 force = -0.00013750 0.04314224 -0.00157108
atom 53 type 1 force = 0.00045300 0.00014684 0.00099635
atom 54 type 1 force = 0.00005160 0.00038232 0.00009269
atom 55 type 1 force = -0.00001751 0.00023535 0.00051370
atom 56 type 1 force = -0.00086574 -0.00031371 -0.00051644
atom 57 type 1 force = 0.00021615 0.00014613 0.00142168
atom 58 type 1 force = 0.00015606 -0.00012258 0.00000380
atom 59 type 1 force = 0.00024348 0.00001094 0.00020326
atom 60 type 1 force = -0.00056415 -0.00061790 -0.00090138
atom 61 type 1 force = 0.00054409 0.00054409 0.00152302
atom 62 type 1 force = 0.00018895 0.00018895 0.00021226
atom 63 type 1 force = 0.00030030 0.00030030 0.00066243
atom 64 type 1 force = -0.00045362 -0.00045362 -0.00168774
atom 65 type 1 force = -0.00042040 -0.00124462 -0.00042040
atom 66 type 1 force = 0.00065834 0.00039962 0.00039439
atom 67 type 1 force = 0.00117123 0.00018093 0.00071714
atom 68 type 1 force = 0.00183621 -0.00101589 -0.00051544
atom 69 type 1 force = -0.00079129 -0.00124351 -0.00079129
atom 70 type 1 force = 0.00039132 0.00013120 -0.00013324
atom 71 type 1 force = 0.00043125 0.00000009 0.00009958
atom 72 type 1 force = 0.00083127 -0.00104581 -0.00173721
atom 73 type 1 force = -0.00046749 -0.00135240 -0.00046749
atom 74 type 1 force = 0.00018089 -0.00016061 0.00020514
atom 75 type 1 force = 0.00010506 -0.00005971 0.00001556
atom 76 type 1 force = 0.00092023 -0.00185420 -0.00175239
atom 77 type 1 force = -0.00209563 -0.04513946 -0.00209563
atom 78 type 1 force = 0.00035936 -0.04429351 -0.00038388
atom 79 type 1 force = 0.00051829 -0.04370091 -0.00060922
atom 80 type 1 force = -0.00035665 -0.04525810 -0.00227297
atom 81 type 1 force = 0.00039439 0.00039962 0.00065834
atom 82 type 1 force = -0.00010226 -0.00048884 -0.00010226
atom 83 type 1 force = -0.00011064 -0.00011998 0.00026519
atom 84 type 1 force = -0.00011570 -0.00011437 -0.00117456
atom 85 type 1 force = -0.00013324 0.00013120 0.00039132
atom 86 type 1 force = -0.00016494 -0.00024978 -0.00016494
atom 87 type 1 force = -0.00016461 -0.00030117 0.00012150
atom 88 type 1 force = -0.00014064 -0.00016871 -0.00138103
atom 89 type 1 force = 0.00020514 -0.00016061 0.00018089
atom 90 type 1 force = -0.00014777 0.00003998 -0.00014777
atom 91 type 1 force = 0.00001527 -0.00007147 0.00006767
atom 92 type 1 force = -0.00023712 0.00003497 -0.00133557
atom 93 type 1 force = -0.00038388 -0.04429351 0.00035936
atom 94 type 1 force = 0.00005262 -0.04450439 0.00005262
atom 95 type 1 force = -0.00046744 -0.04292603 0.00059905
atom 96 type 1 force = -0.00190326 -0.04334374 -0.00030399
atom 97 type 1 force = 0.00071714 0.00018093 0.00117123
atom 98 type 1 force = 0.00026519 -0.00011998 -0.00011064
atom 99 type 1 force = -0.00007990 -0.00022412 -0.00007990
atom 100 type 1 force = 0.00017093 -0.00032906 -0.00145019
atom 101 type 1 force = 0.00009958 0.00000009 0.00043125
atom 102 type 1 force = 0.00012150 -0.00030117 -0.00016461
atom 103 type 1 force = 0.00013403 -0.00008226 0.00013403
atom 104 type 1 force = 0.00007145 0.00017773 -0.00168355
atom 105 type 1 force = 0.00001556 -0.00005971 0.00010506
atom 106 type 1 force = 0.00006767 -0.00007147 0.00001527
atom 107 type 1 force = 0.00003369 0.00000827 0.00003369
atom 108 type 1 force = 0.00000037 0.00000188 -0.00110537
atom 109 type 1 force = -0.00060922 -0.04370091 0.00051829
atom 110 type 1 force = 0.00059905 -0.04292603 -0.00046744
atom 111 type 1 force = -0.00003074 -0.04358200 -0.00003074
atom 112 type 1 force = -0.00153255 -0.04350551 -0.00052602
atom 113 type 1 force = -0.00051544 -0.00101589 0.00183621
atom 114 type 1 force = -0.00117456 -0.00011437 -0.00011570
atom 115 type 1 force = -0.00145019 -0.00032906 0.00017093
atom 116 type 1 force = -0.00137185 -0.00045714 -0.00137185
atom 117 type 1 force = -0.00173721 -0.00104581 0.00083127
atom 118 type 1 force = -0.00138103 -0.00016871 -0.00014064
atom 119 type 1 force = -0.00168355 0.00017773 0.00007145
atom 120 type 1 force = -0.00065080 -0.00027224 -0.00065080
atom 121 type 1 force = -0.00175239 -0.00185420 0.00092023
atom 122 type 1 force = -0.00133557 0.00003497 -0.00023712
atom 123 type 1 force = -0.00110537 0.00000188 0.00000037
atom 124 type 1 force = -0.00075427 0.00060735 -0.00075427
atom 125 type 1 force = -0.00227297 -0.04525810 -0.00035665
atom 126 type 1 force = -0.00030399 -0.04334374 -0.00190326
atom 127 type 1 force = -0.00052602 -0.04350551 -0.00153255
atom 128 type 1 force = -0.00229136 -0.04358316 -0.00229136
atom 129 type 1 force = 0.01640714 0.02156562 0.01640714
atom 130 type 1 force = 0.04397625 0.00094065 0.00126472
atom 131 type 1 force = 0.04369721 0.00059350 0.00144048
atom 132 type 1 force = 0.04307159 0.00100248 0.00312617
atom 133 type 1 force = 0.01655767 0.02083145 0.01655767
atom 134 type 1 force = 0.04350550 -0.00020981 -0.00037746
atom 135 type 1 force = 0.04404912 -0.00047079 -0.00015488
atom 136 type 1 force = 0.04384180 -0.00041505 0.00180927
atom 137 type 1 force = 0.01665141 0.02103174 0.01665141
atom 138 type 1 force = 0.04386261 0.00051239 -0.00129977
atom 139 type 1 force = 0.04423361 0.00045222 0.00004809
atom 140 type 1 force = 0.04323036 0.00084029 0.00124716
atom 141 type 1 force = 0.01893242 0.01829687 0.01893242
atom 142 type 1 force = 0.04422357 -0.00082312 0.00037393
atom 143 type 1 force = 0.04414727 -0.00049540 0.00072118
atom 144 type 1 force = 0.04314224 -0.00157108 -0.00013750
atom 145 type 1 force = 0.00126472 0.00094065 0.04397625
atom 146 type 1 force = 0.00000292 0.00068790 0.00000292
atom 147 type 1 force = -0.00040318 0.00122857 0.00008334
atom 148 type 1 force = 0.00014684 0.00099635 0.00045300
atom 149 type 1 force = -0.00037746 -0.00020981 0.04350550
atom 150 type 1 force = 0.00002069 -0.00013599 0.00002069
atom 151 type 1 force = 0.00022756 0.00007646 0.00009627
atom 152 type 1 force = 0.00038232 0.00009269 0.00005160
atom 153 type 1 force = -0.00129977 0.00051239 0.04386261
atom 154 type 1 force = 0.00009206 -0.00018535 0.00009206
atom 155 type 1 force = 0.00014516 -0.00004844 0.00003378
atom 156 type 1 force = 0.00023535 0.00051370 -0.00001751
atom 157 type 1 force = 0.00037393 -0.00082312 0.04422357
atom 158 type 1 force = 0.00006293 -0.00015782 0.00006293
atom 159 type 1 force = -0.00000848 -0.00017017 -0.00001988
atom 160 type 1 force = -0.00031371 -0.00051644 -0.00086574
atom 161 type 1 force = 0.00144048 0.00059350 0.04369721
atom 162 type 1 force = 0.00008334 0.00122857 -0.00040318
atom 163 type 1 force = 0.00004828 0.00136168 0.00004828
atom 164 type 1 force = 0.00014613 0.00142168 0.00021615
atom 165 type 1 force = -0.00015488 -0.00047079 0.04404912
atom 166 type 1 force = 0.00009627 0.00007646 0.00022756
atom 167 type 1 force = 0.00000777 0.00014414 0.00000777
atom 168 type 1 force = -0.00012258 0.00000380 0.00015606
atom 169 type 1 force = 0.00004809 0.00045222 0.04423361
atom 170 type 1 force = 0.00003378 -0.00004844 0.00014516
atom 171 type 1 force = 0.00019167 0.00040159 0.00019167
atom 172 type 1 force = 0.00001094 0.00020326 0.00024348
atom 173 type 1 force = 0.00072118 -0.00049540 0.04414727
atom 174 type 1 force = -0.00001988 -0.00017017 -0.00000848
atom 175 type 1 force = 0.00001022 -0.00010650 0.00001022
atom 176 type 1 force = -0.00061790 -0.00090138 -0.00056415
atom 177 type 1 force = 0.00312617 0.00100248 0.04307159
atom 178 type 1 force = 0.00045300 0.00099635 0.00014684
atom 179 type 1 force = 0.00021615 0.00142168 0.00014613
atom 180 type 1 force = 0.00054409 0.00152302 0.00054409
atom 181 type 1 force = 0.00180927 -0.00041505 0.04384180
atom 182 type 1 force = 0.00005160 0.00009269 0.00038232
atom 183 type 1 force = 0.00015606 0.00000380 -0.00012258
atom 184 type 1 force = 0.00018895 0.00021226 0.00018895
atom 185 type 1 force = 0.00124716 0.00084029 0.04323036
atom 186 type 1 force = -0.00001751 0.00051370 0.00023535
atom 187 type 1 force = 0.00024348 0.00020326 0.00001094
atom 188 type 1 force = 0.00030030 0.00066243 0.00030030
atom 189 type 1 force = -0.00013750 -0.00157108 0.04314224
atom 190 type 1 force = -0.00086574 -0.00051644 -0.00031371
atom 191 type 1 force = -0.00056415 -0.00090138 -0.00061790
atom 192 type 1 force = -0.00045362 -0.00168774 -0.00045362
atom 193 type 1 force = -0.00042040 -0.00042040 -0.00124462
atom 194 type 1 force = -0.00079129 -0.00079129 -0.00124351
atom 195 type 1 force = -0.00046749 -0.00046749 -0.00135240
atom 196 type 1 force = -0.00209563 -0.00209563 -0.04513946
atom 197 type 1 force = 0.00065834 0.00039439 0.00039962
atom 198 type 1 force = 0.00039132 -0.00013324 0.00013120
atom 199 type 1 force = 0.00018089 0.00020514 -0.00016061
atom 200 type 1 force = 0.00035936 -0.00038388 -0.04429351
atom 201 type 1 force = 0.00117123 0.00071714 0.00018093
atom 202 type 1 force = 0.00043125 0.00009958 0.00000009
atom 203 type 1 force = 0.00010506 0.00001556 -0.00005971
atom 204 type 1 force = 0.00051829 -0.00060922 -0.04370091
atom 205 type 1 force = 0.00183621 -0.00051544 -0.00101589
atom 206 type 1 force = 0.00083127 -0.00173721 -0.00104581
atom 207 type 1 force = 0.00092023 -0.00175239 -0.00185420
atom 208 type 1 force = -0.00035665 -0.00227297 -0.04525810
atom 209 type 1 force = 0.00039439 0.00065834 0.00039962
atom 210 type 1 force = -0.00013324 0.00039132 0.00013120
atom 211 type 1 force = 0.00020514 0.00018089 -0.00016061
atom 212 type 1 force = -0.00038388 0.00035936 -0.04429351
atom 213 type 1 force = -0.00010226 -0.00010226 -0.00048884
atom 214 type 1 force = -0.00016494 -0.00016494 -0.00024978
atom 215 type 1 force = -0.00014777 -0.00014777 0.00003998
atom 216 type 1 force = 0.00005262 0.00005262 -0.04450439
atom 217 type 1 force = -0.00011064 0.00026519 -0.00011998
atom 218 type 1 force = -0.00016461 0.00012150 -0.00030117
atom 219 type 1 force = 0.00001527 0.00006767 -0.00007147
atom 220 type 1 force = -0.00046744 0.00059905 -0.04292603
atom 221 type 1 force = -0.00011570 -0.00117456 -0.00011437
atom 222 type 1 force = -0.00014064 -0.00138103 -0.00016871
atom 223 type 1 force = -0.00023712 -0.00133557 0.00003497
atom 224 type 1 force = -0.00190326 -0.00030399 -0.04334374
atom 225 type 1 force = 0.00071714 0.00117123 0.00018093
atom 226 type 1 force = 0.00009958 0.00043125 0.00000009
atom 227 type 1 force = 0.00001556 0.00010506 -0.00005971
atom 228 type 1 force = -0.00060922 0.00051829 -0.04370091
atom 229 type 1 force = 0.00026519 -0.00011064 -0.00011998
atom 230 type 1 force = 0.00012150 -0.00016461 -0.00030117
atom 231 type 1 force = 0.00006767 0.00001527 -0.00007147
atom 232 type 1 force = 0.00059905 -0.00046744 -0.04292603
atom 233 type 1 force = -0.00007990 -0.00007990 -0.00022412
atom 234 type 1 force = 0.00013403 0.00013403 -0.00008226
atom 235 type 1 force = 0.00003369 0.00003369 0.00000827
atom 236 type 1 force = -0.00003074 -0.00003074 -0.04358200
atom 237 type 1 force = 0.00017093 -0.00145019 -0.00032906
atom 238 type 1 force = 0.00007145 -0.00168355 0.00017773
atom 239 type 1 force = 0.00000037 -0.00110537 0.00000188
atom 240 type 1 force = -0.00153255 -0.00052602 -0.04350551
atom 241 type 1 force = -0.00051544 0.00183621 -0.00101589
atom 242 type 1 force = -0.00173721 0.00083127 -0.00104581
atom 243 type 1 force = -0.00175239 0.00092023 -0.00185420
atom 244 type 1 force = -0.00227297 -0.00035665 -0.04525810
atom 245 type 1 force = -0.00117456 -0.00011570 -0.00011437
atom 246 type 1 force = -0.00138103 -0.00014064 -0.00016871
atom 247 type 1 force = -0.00133557 -0.00023712 0.00003497
atom 248 type 1 force = -0.00030399 -0.00190326 -0.04334374
atom 249 type 1 force = -0.00145019 0.00017093 -0.00032906
atom 250 type 1 force = -0.00168355 0.00007145 0.00017773
atom 251 type 1 force = -0.00110537 0.00000037 0.00000188
atom 252 type 1 force = -0.00052602 -0.00153255 -0.04350551
atom 253 type 1 force = -0.00137185 -0.00137185 -0.00045714
atom 254 type 1 force = -0.00065080 -0.00065080 -0.00027224
atom 255 type 1 force = -0.00075427 -0.00075427 0.00060735
atom 256 type 1 force = -0.00229136 -0.00229136 -0.04358316
atom 257 type 1 force = 0.02156562 0.01640714 0.01640714
atom 258 type 1 force = 0.00094065 0.04397625 0.00126472
atom 259 type 1 force = 0.00059350 0.04369721 0.00144048
atom 260 type 1 force = 0.00100248 0.04307159 0.00312617
atom 261 type 1 force = 0.00094065 0.00126472 0.04397625
atom 262 type 1 force = 0.00068790 0.00000292 0.00000292
atom 263 type 1 force = 0.00122857 -0.00040318 0.00008334
atom 264 type 1 force = 0.00099635 0.00014684 0.00045300
atom 265 type 1 force = 0.00059350 0.00144048 0.04369721
atom 266 type 1 force = 0.00122857 0.00008334 -0.00040318
atom 267 type 1 force = 0.00136168 0.00004828 0.00004828
atom 268 type 1 force = 0.00142168 0.00014613 0.00021615
atom 269 type 1 force = 0.00100248 0.00312617 0.04307159
atom 270 type 1 force = 0.00099635 0.00045300 0.00014684
atom 271 type 1 force = 0.00142168 0.00021615 0.00014613
atom 272 type 1 force = 0.00152302 0.00054409 0.00054409
atom 273 type 1 force = 0.02083145 0.01655767 0.01655767
atom 274 type 1 force = -0.00020981 0.04350550 -0.00037746
atom 275 type 1 force = -0.00047079 0.04404912 -0.00015488
atom 276 type 1 force = -0.00041505 0.04384180 0.00180927
atom 277 type 1 force = -0.00020981 -0.00037746 0.04350550
atom 278 type 1 force = -0.00013599 0.00002069 0.00002069
atom 279 type 1 force = 0.00007646 0.00022756 0.00009627
atom 280 type 1 force = 0.00009269 0.00038232 0.00005160
atom 281 type 1 force = -0.00047079 -0.00015488 0.04404912
atom 282 type 1 force = 0.00007646 0.00009627 0.00022756
atom 283 type 1 force = 0.00014414 0.00000777 0.00000777
atom 284 type 1 force = 0.00000380 -0.00012258 0.00015606
atom 285 type 1 force = -0.00041505 0.00180927 0.04384180
atom 286 type 1 force = 0.00009269 0.00005160 0.00038232
atom 287 type 1 force = 0.00000380 0.00015606 -0.00012258
atom 288 type 1 force = 0.00021226 0.00018895 0.00018895
atom 289 type 1 force = 0.02103174 0.01665141 0.01665141
atom 290 type 1 force = 0.00051239 0.04386261 -0.00129977
atom 291 type 1 force = 0.00045222 0.04423361 0.00004809
atom 292 type 1 force = 0.00084029 0.04323036 0.00124716
atom 293 type 1 force = 0.00051239 -0.00129977 0.04386261
atom 294 type 1 force = -0.00018535 0.00009206 0.00009206
atom 295 type 1 force = -0.00004844 0.00014516 0.00003378
atom 296 type 1 force = 0.00051370 0.00023535 -0.00001751
atom 297 type 1 force = 0.00045222 0.00004809 0.04423361
atom 298 type 1 force = -0.00004844 0.00003378 0.00014516
atom 299 type 1 force = 0.00040159 0.00019167 0.00019167
atom 300 type 1 force = 0.00020326 0.00001094 0.00024348
atom 301 type 1 force = 0.00084029 0.00124716 0.04323036
atom 302 type 1 force = 0.00051370 -0.00001751 0.00023535
atom 303 type 1 force = 0.00020326 0.00024348 0.00001094
atom 304 type 1 force = 0.00066243 0.00030030 0.00030030
atom 305 type 1 force = 0.01829687 0.01893242 0.01893242
atom 306 type 1 force = -0.00082312 0.04422357 0.00037393
atom 307 type 1 force = -0.00049540 0.04414727 0.00072118
atom 308 type 1 force = -0.00157108 0.04314224 -0.00013750
atom 309 type 1 force = -0.00082312 0.00037393 0.04422357
atom 310 type 1 force = -0.00015782 0.00006293 0.00006293
atom 311 type 1 force = -0.00017017 -0.00000848 -0.00001988
atom 312 type 1 force = -0.00051644 -0.00031371 -0.00086574
atom 313 type 1 force = -0.00049540 0.00072118 0.04414727
atom 314 type 1 force = -0.00017017 -0.00001988 -0.00000848
atom 315 type 1 force = -0.00010650 0.00001022 0.00001022
atom 316 type 1 force = -0.00090138 -0.00061790 -0.00056415
atom 317 type 1 force = -0.00157108 -0.00013750 0.04314224
atom 318 type 1 force = -0.00051644 -0.00086574 -0.00031371
atom 319 type 1 force = -0.00090138 -0.00056415 -0.00061790
atom 320 type 1 force = -0.00168774 -0.00045362 -0.00045362
atom 321 type 1 force = 0.00003000 0.00003000 0.00003000
atom 322 type 1 force = -0.00014345 -0.00014345 -0.00015872
atom 323 type 1 force = -0.00035168 -0.00035168 -0.00054555
atom 324 type 1 force = -0.00120399 -0.00120399 -0.04378282
atom 325 type 1 force = -0.00014345 -0.00015872 -0.00014345
atom 326 type 1 force = -0.00004540 -0.00006515 -0.00006515
atom 327 type 1 force = 0.00019074 -0.00014281 -0.00010646
atom 328 type 1 force = -0.00173680 0.00048787 -0.04345431
atom 329 type 1 force = -0.00035168 -0.00054555 -0.00035168
atom 330 type 1 force = 0.00019074 -0.00010646 -0.00014281
atom 331 type 1 force = 0.00042980 -0.00074431 -0.00074431
atom 332 type 1 force = -0.00067350 -0.00040722 -0.04395980
atom 333 type 1 force = -0.00120399 -0.04378282 -0.00120399
atom 334 type 1 force = -0.00173680 -0.04345431 0.00048787
atom 335 type 1 force = -0.00067350 -0.04395980 -0.00040722
atom 336 type 1 force = -0.02278648 -0.01654929 -0.01654929
atom 337 type 1 force = -0.00015872 -0.00014345 -0.00014345
atom 338 type 1 force = -0.00006515 -0.00004540 -0.00006515
atom 339 type 1 force = -0.00014281 0.00019074 -0.00010646
atom 340 type 1 force = 0.00048787 -0.00173680 -0.04345431
atom 341 type 1 force = -0.00006515 -0.00006515 -0.00004540
atom 342 type 1 force = -0.00008167 -0.00008167 -0.00008167
atom 343 type 1 force = 0.00006532 0.00006532 0.00000425
atom 344 type 1 force = 0.00001075 0.00001075 -0.04414053
atom 345 type 1 force = -0.00014281 -0.00010646 0.00019074
atom 346 type 1 force = 0.00006532 0.00000425 0.00006532
atom 347 type 1 force = -0.00007001 -0.00004249 -0.00004249
atom 348 type 1 force = -0.00036679 0.00037579 -0.04390085
atom 349 type 1 force = 0.00048787 -0.04345431 -0.00173680
atom 350 type 1 force = 0.00001075 -0.04414053 0.00001075
atom 351 type 1 force = -0.00036679 -0.04390085 0.00037579
atom 352 type 1 force = -0.02093250 -0.01642542 -0.01642542
atom 353 type 1 force = -0.00054555 -0.00035168 -0.00035168
atom 354 type 1 force = -0.00010646 0.00019074 -0.00014281
atom 355 type 1 force = -0.00074431 0.00042980 -0.00074431
atom 356 type 1 force = -0.00040722 -0.00067350 -0.04395980
atom 357 type 1 force = -0.00010646 -0.00014281 0.00019074
atom 358 type 1 force = 0.00000425 0.00006532 0.00006532
atom 359 type 1 force = -0.00004249 -0.00007001 -0.00004249
atom 360 type 1 force = 0.00037579 -0.00036679 -0.04390085
atom 361 type 1 force = -0.00074431 -0.00074431 0.00042980
atom 362 type 1 force = -0.00004249 -0.00004249 -0.00007001
atom 363 type 1 force = -0.00021984 -0.00021984 -0.00021984
atom 364 type 1 force = 0.00003592 0.00003592 -0.04266474
atom 365 type 1 force = -0.00040722 -0.04395980 -0.00067350
atom 366 type 1 force = 0.00037579 -0.04390085 -0.00036679
atom 367 type 1 force = 0.00003592 -0.04266474 0.00003592
atom 368 type 1 force = -0.02008031 -0.01638802 -0.01638802
atom 369 type 1 force = -0.04378282 -0.00120399 -0.00120399
atom 370 type 1 force = -0.04345431 -0.00173680 0.00048787
atom 371 type 1 force = -0.04395980 -0.00067350 -0.00040722
atom 372 type 1 force = -0.01654929 -0.02278648 -0.01654929
atom 373 type 1 force = -0.04345431 0.00048787 -0.00173680
atom 374 type 1 force = -0.04414053 0.00001075 0.00001075
atom 375 type 1 force = -0.04390085 -0.00036679 0.00037579
atom 376 type 1 force = -0.01642542 -0.02093250 -0.01642542
atom 377 type 1 force = -0.04395980 -0.00040722 -0.00067350
atom 378 type 1 force = -0.04390085 0.00037579 -0.00036679
atom 379 type 1 force = -0.04266474 0.00003592 0.00003592
atom 380 type 1 force = -0.01638802 -0.02008031 -0.01638802
atom 381 type 1 force = -0.01654929 -0.01654929 -0.02278648
atom 382 type 1 force = -0.01642542 -0.01642542 -0.02093250
atom 383 type 1 force = -0.01638802 -0.01638802 -0.02008031
atom 384 type 1 force = -0.01656586 -0.01656586 -0.01656586
atom 385 type 1 force = 0.00072465 0.00072465 0.00072465
atom 386 type 1 force = 0.00099721 0.00099721 -0.00031129
atom 387 type 1 force = 0.00169843 0.00169843 -0.00102987
atom 388 type 1 force = 0.00190307 0.00190307 -0.00166429
atom 389 type 1 force = 0.00099721 -0.00031129 0.00099721
atom 390 type 1 force = 0.00126459 -0.00014216 -0.00014216
atom 391 type 1 force = 0.00127202 -0.00004165 0.00000456
atom 392 type 1 force = 0.00173062 0.00117867 -0.00072109
atom 393 type 1 force = 0.00169843 -0.00102987 0.00169843
atom 394 type 1 force = 0.00127202 0.00000456 -0.00004165
atom 395 type 1 force = 0.00118942 0.00003116 0.00003116
atom 396 type 1 force = 0.00188566 0.00127953 -0.00075634
atom 397 type 1 force = 0.00190307 -0.00166429 0.00190307
atom 398 type 1 force = 0.00173062 -0.00072109 0.00117867
atom 399 type 1 force = 0.00188566 -0.00075634 0.00127953
atom 400 type 1 force = 0.00309038 0.00094287 0.00094287
atom 401 type 1 force = -0.00031129 0.00099721 0.00099721
atom 402 type 1 force = -0.00014216 0.00126459 -0.00014216
atom 403 type 1 force = -0.00004165 0.00127202 0.00000456
atom 404 type 1 force = 0.00117867 0.00173062 -0.00072109
atom 405 type 1 force = -0.00014216 -0.00014216 0.00126459
atom 406 type 1 force = -0.00003178 -0.00003178 -0.00003178
atom 407 type 1 force = 0.00020521 0.00020521 -0.00020273
atom 408 type 1 force = 0.00023955 0.00023955 -0.00058110
atom 409 type 1 force = -0.00004165 0.00000456 0.00127202
atom 410 type 1 force = 0.00020521 -0.00020273 0.00020521
atom 411 type 1 force = -0.00012081 0.00013571 0.00013571
atom 412 type 1 force = 0.00004490 0.00027535 -0.00001184
atom 413 type 1 force = 0.00117867 -0.00072109 0.00173062
atom 414 type 1 force = 0.00023955 -0.00058110 0.00023955
atom 415 type 1 force = 0.00004490 -0.00001184 0.00027535
atom 416 type 1 force = 0.00139535 0.00076762 0.00076762
atom 417 type 1 force = -0.00102987 0.00169843 0.00169843
atom 418 type 1 force = 0.00000456 0.00127202 -0.00004165
atom 419 type 1 force = 0.00003116 0.00118942 0.00003116
atom 420 type 1 force = 0.00127953 0.00188566 -0.00075634
atom 421 type 1 force = 0.00000456 -0.00004165 0.00127202
atom 422 type 1 force = -0.00020273 0.00020521 0.00020521
atom 423 type 1 force = 0.00013571 -0.00012081 0.00013571
atom 424 type 1 force = 0.00027535 0.00004490 -0.00001184
atom 425 type 1 force = 0.00003116 0.00003116 0.00118942
atom 426 type 1 force = 0.00013571 0.00013571 -0.00012081
atom 427 type 1 force = -0.00009239 -0.00009239 -0.00009239
atom 428 type 1 force = -0.00026480 -0.00026480 -0.00013158
atom 429 type 1 force = 0.00127953 -0.00075634 0.00188566
atom 430 type 1 force = 0.00027535 -0.00001184 0.00004490
atom 431 type 1 force = -0.00026480 -0.00013158 -0.00026480
atom 432 type 1 force = 0.00135613 0.00083558 0.00083558
atom 433 type 1 force = -0.00166429 0.00190307 0.00190307
atom 434 type 1 force = -0.00072109 0.00173062 0.00117867
atom 435 type 1 force = -0.00075634 0.00188566 0.00127953
atom 436 type 1 force = 0.00094287 0.00309038 0.00094287
atom 437 type 1 force = -0.00072109 0.00117867 0.00173062
atom 438 type 1 force = -0.00058110 0.00023955 0.00023955
atom 439 type 1 force = -0.00001184 0.00004490 0.00027535
atom 440 type 1 force = 0.00076762 0.00139535 0.00076762
atom 441 type 1 force = -0.00075634 0.00127953 0.00188566
atom 442 type 1 force = -0.00001184 0.00027535 0.00004490
atom 443 type 1 force = -0.00013158 -0.00026480 -0.00026480
atom 444 type 1 force = 0.00083558 0.00135613 0.00083558
atom 445 type 1 force = 0.00094287 0.00094287 0.00309038
atom 446 type 1 force = 0.00076762 0.00076762 0.00139535
atom 447 type 1 force = 0.00083558 0.00083558 0.00135613
atom 448 type 1 force = 0.00241644 0.00241644 0.00241644
atom 449 type 1 force = -0.00124462 -0.00042040 -0.00042040
atom 450 type 1 force = 0.00039962 0.00065834 0.00039439
atom 451 type 1 force = 0.00018093 0.00117123 0.00071714
atom 452 type 1 force = -0.00101589 0.00183621 -0.00051544
atom 453 type 1 force = 0.00039962 0.00039439 0.00065834
atom 454 type 1 force = -0.00048884 -0.00010226 -0.00010226
atom 455 type 1 force = -0.00011998 -0.00011064 0.00026519
atom 456 type 1 force = -0.00011437 -0.00011570 -0.00117456
atom 457 type 1 force = 0.00018093 0.00071714 0.00117123
atom 458 type 1 force = -0.00011998 0.00026519 -0.00011064
atom 459 type 1 force = -0.00022412 -0.00007990 -0.00007990
atom 460 type 1 force = -0.00032906 0.00017093 -0.00145019
atom 461 type 1 force = -0.00101589 -0.00051544 0.00183621
atom 462 type 1 force = -0.00011437 -0.00117456 -0.00011570
atom 463 type 1 force = -0.00032906 -0.00145019 0.00017093
atom 464 type 1 force = -0.00045714 -0.00137185 -0.00137185
atom 465 type 1 force = -0.00124351 -0.00079129 -0.00079129
atom 466 type 1 force = 0.00013120 0.00039132 -0.00013324
atom 467 type 1 force = 0.00000009 0.00043125 0.00009958
atom 468 type 1 force = -0.00104581 0.00083127 -0.00173721
atom 469 type 1 force = 0.00013120 -0.00013324 0.00039132
atom 470 type 1 force = -0.00024978 -0.00016494 -0.00016494
atom 471 type 1 force = -0.00030117 -0.00016461 0.00012150
atom 472 type 1 force = -0.00016871 -0.00014064 -0.00138103
atom 473 type 1 force = 0.00000009 0.00009958 0.00043125
atom 474 type 1 force = -0.00030117 0.00012150 -0.00016461
atom 475 type 1 force = -0.00008226 0.00013403 0.00013403
atom 476 type 1 force = 0.00017773 0.00007145 -0.00168355
atom 477 type 1 force = -0.00104581 -0.00173721 0.00083127
atom 478 type 1 force = -0.00016871 -0.00138103 -0.00014064
atom 479 type 1 force = 0.00017773 -0.00168355 0.00007145
atom 480 type 1 force = -0.00027224 -0.00065080 -0.00065080
atom 481 type 1 force = -0.00135240 -0.00046749 -0.00046749
atom 482 type 1 force = -0.00016061 0.00018089 0.00020514
atom 483 type 1 force = -0.00005971 0.00010506 0.00001556
atom 484 type 1 force = -0.00185420 0.00092023 -0.00175239
atom 485 type 1 force = -0.00016061 0.00020514 0.00018089
atom 486 type 1 force = 0.00003998 -0.00014777 -0.00014777
atom 487 type 1 force = -0.00007147 0.00001527 0.00006767
atom 488 type 1 force = 0.00003497 -0.00023712 -0.00133557
atom 489 type 1 force = -0.00005971 0.00001556 0.00010506
atom 490 type 1 force = -0.00007147 0.00006767 0.00001527
atom 491 type 1 force = 0.00000827 0.00003369 0.00003369
atom 492 type 1 force = 0.00000188 0.00000037 -0.00110537
atom 493 type 1 force = -0.00185420 -0.00175239 0.00092023
atom 494 type 1 force = 0.00003497 -0.00133557 -0.00023712
atom 495 type 1 force = 0.00000188 -0.00110537 0.00000037
atom 496 type 1 force = 0.00060735 -0.00075427 -0.00075427
atom 497 type 1 force = -0.04513946 -0.00209563 -0.00209563
atom 498 type 1 force = -0.04429351 0.00035936 -0.00038388
atom 499 type 1 force = -0.04370091 0.00051829 -0.00060922
atom 500 type 1 force = -0.04525810 -0.00035665 -0.00227297
atom 501 type 1 force = -0.04429351 -0.00038388 0.00035936
atom 502 type 1 force = -0.04450439 0.00005262 0.00005262
atom 503 type 1 force = -0.04292603 -0.00046744 0.00059905
atom 504 type 1 force = -0.04334374 -0.00190326 -0.00030399
atom 505 type 1 force = -0.04370091 -0.00060922 0.00051829
atom 506 type 1 force = -0.04292603 0.00059905 -0.00046744
atom 507 type 1 force = -0.04358200 -0.00003074 -0.00003074
atom 508 type 1 force = -0.04350551 -0.00153255 -0.00052602
atom 509 type 1 force = -0.04525810 -0.00227297 -0.00035665
atom 510 type 1 force = -0.04334374 -0.00030399 -0.00190326
atom 511 type 1 force = -0.04350551 -0.00052602 -0.00153255
atom 512 type 1 force = -0.04358316 -0.00229136 -0.00229136
The Hubbard contrib. to forces
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
atom 3 type 1 force = 0.00000000 0.00000000 0.00000000
atom 4 type 1 force = 0.00000000 0.00000000 0.00000000
atom 5 type 1 force = 0.00000000 0.00000000 0.00000000
atom 6 type 1 force = 0.00000000 0.00000000 0.00000000
atom 7 type 1 force = 0.00000000 0.00000000 0.00000000
atom 8 type 1 force = 0.00000000 0.00000000 0.00000000
atom 9 type 1 force = 0.00000000 0.00000000 0.00000000
atom 10 type 1 force = 0.00000000 0.00000000 0.00000000
atom 11 type 1 force = 0.00000000 0.00000000 0.00000000
atom 12 type 1 force = 0.00000000 0.00000000 0.00000000
atom 13 type 1 force = 0.00000000 0.00000000 0.00000000
atom 14 type 1 force = 0.00000000 0.00000000 0.00000000
atom 15 type 1 force = 0.00000000 0.00000000 0.00000000
atom 16 type 1 force = 0.00000000 0.00000000 0.00000000
atom 17 type 1 force = 0.00000000 0.00000000 0.00000000
atom 18 type 1 force = 0.00000000 0.00000000 0.00000000
atom 19 type 1 force = 0.00000000 0.00000000 0.00000000
atom 20 type 1 force = 0.00000000 0.00000000 0.00000000
atom 21 type 1 force = 0.00000000 0.00000000 0.00000000
atom 22 type 1 force = 0.00000000 0.00000000 0.00000000
atom 23 type 1 force = 0.00000000 0.00000000 0.00000000
atom 24 type 1 force = 0.00000000 0.00000000 0.00000000
atom 25 type 1 force = 0.00000000 0.00000000 0.00000000
atom 26 type 1 force = 0.00000000 0.00000000 0.00000000
atom 27 type 1 force = 0.00000000 0.00000000 0.00000000
atom 28 type 1 force = 0.00000000 0.00000000 0.00000000
atom 29 type 1 force = 0.00000000 0.00000000 0.00000000
atom 30 type 1 force = 0.00000000 0.00000000 0.00000000
atom 31 type 1 force = 0.00000000 0.00000000 0.00000000
atom 32 type 1 force = 0.00000000 0.00000000 0.00000000
atom 33 type 1 force = 0.00000000 0.00000000 0.00000000
atom 34 type 1 force = 0.00000000 0.00000000 0.00000000
atom 35 type 1 force = 0.00000000 0.00000000 0.00000000
atom 36 type 1 force = 0.00000000 0.00000000 0.00000000
atom 37 type 1 force = 0.00000000 0.00000000 0.00000000
atom 38 type 1 force = 0.00000000 0.00000000 0.00000000
atom 39 type 1 force = 0.00000000 0.00000000 0.00000000
atom 40 type 1 force = 0.00000000 0.00000000 0.00000000
atom 41 type 1 force = 0.00000000 0.00000000 0.00000000
atom 42 type 1 force = 0.00000000 0.00000000 0.00000000
atom 43 type 1 force = 0.00000000 0.00000000 0.00000000
atom 44 type 1 force = 0.00000000 0.00000000 0.00000000
atom 45 type 1 force = 0.00000000 0.00000000 0.00000000
atom 46 type 1 force = 0.00000000 0.00000000 0.00000000
atom 47 type 1 force = 0.00000000 0.00000000 0.00000000
atom 48 type 1 force = 0.00000000 0.00000000 0.00000000
atom 49 type 1 force = 0.00000000 0.00000000 0.00000000
atom 50 type 1 force = 0.00000000 0.00000000 0.00000000
atom 51 type 1 force = 0.00000000 0.00000000 0.00000000
atom 52 type 1 force = 0.00000000 0.00000000 0.00000000
atom 53 type 1 force = 0.00000000 0.00000000 0.00000000
atom 54 type 1 force = 0.00000000 0.00000000 0.00000000
atom 55 type 1 force = 0.00000000 0.00000000 0.00000000
atom 56 type 1 force = 0.00000000 0.00000000 0.00000000
atom 57 type 1 force = 0.00000000 0.00000000 0.00000000
atom 58 type 1 force = 0.00000000 0.00000000 0.00000000
atom 59 type 1 force = 0.00000000 0.00000000 0.00000000
atom 60 type 1 force = 0.00000000 0.00000000 0.00000000
atom 61 type 1 force = 0.00000000 0.00000000 0.00000000
atom 62 type 1 force = 0.00000000 0.00000000 0.00000000
atom 63 type 1 force = 0.00000000 0.00000000 0.00000000
atom 64 type 1 force = 0.00000000 0.00000000 0.00000000
atom 65 type 1 force = 0.00000000 0.00000000 0.00000000
atom 66 type 1 force = 0.00000000 0.00000000 0.00000000
atom 67 type 1 force = 0.00000000 0.00000000 0.00000000
atom 68 type 1 force = 0.00000000 0.00000000 0.00000000
atom 69 type 1 force = 0.00000000 0.00000000 0.00000000
atom 70 type 1 force = 0.00000000 0.00000000 0.00000000
atom 71 type 1 force = 0.00000000 0.00000000 0.00000000
atom 72 type 1 force = 0.00000000 0.00000000 0.00000000
atom 73 type 1 force = 0.00000000 0.00000000 0.00000000
atom 74 type 1 force = 0.00000000 0.00000000 0.00000000
atom 75 type 1 force = 0.00000000 0.00000000 0.00000000
atom 76 type 1 force = 0.00000000 0.00000000 0.00000000
atom 77 type 1 force = 0.00000000 0.00000000 0.00000000
atom 78 type 1 force = 0.00000000 0.00000000 0.00000000
atom 79 type 1 force = 0.00000000 0.00000000 0.00000000
atom 80 type 1 force = 0.00000000 0.00000000 0.00000000
atom 81 type 1 force = 0.00000000 0.00000000 0.00000000
atom 82 type 1 force = 0.00000000 0.00000000 0.00000000
atom 83 type 1 force = 0.00000000 0.00000000 0.00000000
atom 84 type 1 force = 0.00000000 0.00000000 0.00000000
atom 85 type 1 force = 0.00000000 0.00000000 0.00000000
atom 86 type 1 force = 0.00000000 0.00000000 0.00000000
atom 87 type 1 force = 0.00000000 0.00000000 0.00000000
atom 88 type 1 force = 0.00000000 0.00000000 0.00000000
atom 89 type 1 force = 0.00000000 0.00000000 0.00000000
atom 90 type 1 force = 0.00000000 0.00000000 0.00000000
atom 91 type 1 force = 0.00000000 0.00000000 0.00000000
atom 92 type 1 force = 0.00000000 0.00000000 0.00000000
atom 93 type 1 force = 0.00000000 0.00000000 0.00000000
atom 94 type 1 force = 0.00000000 0.00000000 0.00000000
atom 95 type 1 force = 0.00000000 0.00000000 0.00000000
atom 96 type 1 force = 0.00000000 0.00000000 0.00000000
atom 97 type 1 force = 0.00000000 0.00000000 0.00000000
atom 98 type 1 force = 0.00000000 0.00000000 0.00000000
atom 99 type 1 force = 0.00000000 0.00000000 0.00000000
atom 100 type 1 force = 0.00000000 0.00000000 0.00000000
atom 101 type 1 force = 0.00000000 0.00000000 0.00000000
atom 102 type 1 force = 0.00000000 0.00000000 0.00000000
atom 103 type 1 force = 0.00000000 0.00000000 0.00000000
atom 104 type 1 force = 0.00000000 0.00000000 0.00000000
atom 105 type 1 force = 0.00000000 0.00000000 0.00000000
atom 106 type 1 force = 0.00000000 0.00000000 0.00000000
atom 107 type 1 force = 0.00000000 0.00000000 0.00000000
atom 108 type 1 force = 0.00000000 0.00000000 0.00000000
atom 109 type 1 force = 0.00000000 0.00000000 0.00000000
atom 110 type 1 force = 0.00000000 0.00000000 0.00000000
atom 111 type 1 force = 0.00000000 0.00000000 0.00000000
atom 112 type 1 force = 0.00000000 0.00000000 0.00000000
atom 113 type 1 force = 0.00000000 0.00000000 0.00000000
atom 114 type 1 force = 0.00000000 0.00000000 0.00000000
atom 115 type 1 force = 0.00000000 0.00000000 0.00000000
atom 116 type 1 force = 0.00000000 0.00000000 0.00000000
atom 117 type 1 force = 0.00000000 0.00000000 0.00000000
atom 118 type 1 force = 0.00000000 0.00000000 0.00000000
atom 119 type 1 force = 0.00000000 0.00000000 0.00000000
atom 120 type 1 force = 0.00000000 0.00000000 0.00000000
atom 121 type 1 force = 0.00000000 0.00000000 0.00000000
atom 122 type 1 force = 0.00000000 0.00000000 0.00000000
atom 123 type 1 force = 0.00000000 0.00000000 0.00000000
atom 124 type 1 force = 0.00000000 0.00000000 0.00000000
atom 125 type 1 force = 0.00000000 0.00000000 0.00000000
atom 126 type 1 force = 0.00000000 0.00000000 0.00000000
atom 127 type 1 force = 0.00000000 0.00000000 0.00000000
atom 128 type 1 force = 0.00000000 0.00000000 0.00000000
atom 129 type 1 force = 0.00000000 0.00000000 0.00000000
atom 130 type 1 force = 0.00000000 0.00000000 0.00000000
atom 131 type 1 force = 0.00000000 0.00000000 0.00000000
atom 132 type 1 force = 0.00000000 0.00000000 0.00000000
atom 133 type 1 force = 0.00000000 0.00000000 0.00000000
atom 134 type 1 force = 0.00000000 0.00000000 0.00000000
atom 135 type 1 force = 0.00000000 0.00000000 0.00000000
atom 136 type 1 force = 0.00000000 0.00000000 0.00000000
atom 137 type 1 force = 0.00000000 0.00000000 0.00000000
atom 138 type 1 force = 0.00000000 0.00000000 0.00000000
atom 139 type 1 force = 0.00000000 0.00000000 0.00000000
atom 140 type 1 force = 0.00000000 0.00000000 0.00000000
atom 141 type 1 force = 0.00000000 0.00000000 0.00000000
atom 142 type 1 force = 0.00000000 0.00000000 0.00000000
atom 143 type 1 force = 0.00000000 0.00000000 0.00000000
atom 144 type 1 force = 0.00000000 0.00000000 0.00000000
atom 145 type 1 force = 0.00000000 0.00000000 0.00000000
atom 146 type 1 force = 0.00000000 0.00000000 0.00000000
atom 147 type 1 force = 0.00000000 0.00000000 0.00000000
atom 148 type 1 force = 0.00000000 0.00000000 0.00000000
atom 149 type 1 force = 0.00000000 0.00000000 0.00000000
atom 150 type 1 force = 0.00000000 0.00000000 0.00000000
atom 151 type 1 force = 0.00000000 0.00000000 0.00000000
atom 152 type 1 force = 0.00000000 0.00000000 0.00000000
atom 153 type 1 force = 0.00000000 0.00000000 0.00000000
atom 154 type 1 force = 0.00000000 0.00000000 0.00000000
atom 155 type 1 force = 0.00000000 0.00000000 0.00000000
atom 156 type 1 force = 0.00000000 0.00000000 0.00000000
atom 157 type 1 force = 0.00000000 0.00000000 0.00000000
atom 158 type 1 force = 0.00000000 0.00000000 0.00000000
atom 159 type 1 force = 0.00000000 0.00000000 0.00000000
atom 160 type 1 force = 0.00000000 0.00000000 0.00000000
atom 161 type 1 force = 0.00000000 0.00000000 0.00000000
atom 162 type 1 force = 0.00000000 0.00000000 0.00000000
atom 163 type 1 force = 0.00000000 0.00000000 0.00000000
atom 164 type 1 force = 0.00000000 0.00000000 0.00000000
atom 165 type 1 force = 0.00000000 0.00000000 0.00000000
atom 166 type 1 force = 0.00000000 0.00000000 0.00000000
atom 167 type 1 force = 0.00000000 0.00000000 0.00000000
atom 168 type 1 force = 0.00000000 0.00000000 0.00000000
atom 169 type 1 force = 0.00000000 0.00000000 0.00000000
atom 170 type 1 force = 0.00000000 0.00000000 0.00000000
atom 171 type 1 force = 0.00000000 0.00000000 0.00000000
atom 172 type 1 force = 0.00000000 0.00000000 0.00000000
atom 173 type 1 force = 0.00000000 0.00000000 0.00000000
atom 174 type 1 force = 0.00000000 0.00000000 0.00000000
atom 175 type 1 force = 0.00000000 0.00000000 0.00000000
atom 176 type 1 force = 0.00000000 0.00000000 0.00000000
atom 177 type 1 force = 0.00000000 0.00000000 0.00000000
atom 178 type 1 force = 0.00000000 0.00000000 0.00000000
atom 179 type 1 force = 0.00000000 0.00000000 0.00000000
atom 180 type 1 force = 0.00000000 0.00000000 0.00000000
atom 181 type 1 force = 0.00000000 0.00000000 0.00000000
atom 182 type 1 force = 0.00000000 0.00000000 0.00000000
atom 183 type 1 force = 0.00000000 0.00000000 0.00000000
atom 184 type 1 force = 0.00000000 0.00000000 0.00000000
atom 185 type 1 force = 0.00000000 0.00000000 0.00000000
atom 186 type 1 force = 0.00000000 0.00000000 0.00000000
atom 187 type 1 force = 0.00000000 0.00000000 0.00000000
atom 188 type 1 force = 0.00000000 0.00000000 0.00000000
atom 189 type 1 force = 0.00000000 0.00000000 0.00000000
atom 190 type 1 force = 0.00000000 0.00000000 0.00000000
atom 191 type 1 force = 0.00000000 0.00000000 0.00000000
atom 192 type 1 force = 0.00000000 0.00000000 0.00000000
atom 193 type 1 force = 0.00000000 0.00000000 0.00000000
atom 194 type 1 force = 0.00000000 0.00000000 0.00000000
atom 195 type 1 force = 0.00000000 0.00000000 0.00000000
atom 196 type 1 force = 0.00000000 0.00000000 0.00000000
atom 197 type 1 force = 0.00000000 0.00000000 0.00000000
atom 198 type 1 force = 0.00000000 0.00000000 0.00000000
atom 199 type 1 force = 0.00000000 0.00000000 0.00000000
atom 200 type 1 force = 0.00000000 0.00000000 0.00000000
atom 201 type 1 force = 0.00000000 0.00000000 0.00000000
atom 202 type 1 force = 0.00000000 0.00000000 0.00000000
atom 203 type 1 force = 0.00000000 0.00000000 0.00000000
atom 204 type 1 force = 0.00000000 0.00000000 0.00000000
atom 205 type 1 force = 0.00000000 0.00000000 0.00000000
atom 206 type 1 force = 0.00000000 0.00000000 0.00000000
atom 207 type 1 force = 0.00000000 0.00000000 0.00000000
atom 208 type 1 force = 0.00000000 0.00000000 0.00000000
atom 209 type 1 force = 0.00000000 0.00000000 0.00000000
atom 210 type 1 force = 0.00000000 0.00000000 0.00000000
atom 211 type 1 force = 0.00000000 0.00000000 0.00000000
atom 212 type 1 force = 0.00000000 0.00000000 0.00000000
atom 213 type 1 force = 0.00000000 0.00000000 0.00000000
atom 214 type 1 force = 0.00000000 0.00000000 0.00000000
atom 215 type 1 force = 0.00000000 0.00000000 0.00000000
atom 216 type 1 force = 0.00000000 0.00000000 0.00000000
atom 217 type 1 force = 0.00000000 0.00000000 0.00000000
atom 218 type 1 force = 0.00000000 0.00000000 0.00000000
atom 219 type 1 force = 0.00000000 0.00000000 0.00000000
atom 220 type 1 force = 0.00000000 0.00000000 0.00000000
atom 221 type 1 force = 0.00000000 0.00000000 0.00000000
atom 222 type 1 force = 0.00000000 0.00000000 0.00000000
atom 223 type 1 force = 0.00000000 0.00000000 0.00000000
atom 224 type 1 force = 0.00000000 0.00000000 0.00000000
atom 225 type 1 force = 0.00000000 0.00000000 0.00000000
atom 226 type 1 force = 0.00000000 0.00000000 0.00000000
atom 227 type 1 force = 0.00000000 0.00000000 0.00000000
atom 228 type 1 force = 0.00000000 0.00000000 0.00000000
atom 229 type 1 force = 0.00000000 0.00000000 0.00000000
atom 230 type 1 force = 0.00000000 0.00000000 0.00000000
atom 231 type 1 force = 0.00000000 0.00000000 0.00000000
atom 232 type 1 force = 0.00000000 0.00000000 0.00000000
atom 233 type 1 force = 0.00000000 0.00000000 0.00000000
atom 234 type 1 force = 0.00000000 0.00000000 0.00000000
atom 235 type 1 force = 0.00000000 0.00000000 0.00000000
atom 236 type 1 force = 0.00000000 0.00000000 0.00000000
atom 237 type 1 force = 0.00000000 0.00000000 0.00000000
atom 238 type 1 force = 0.00000000 0.00000000 0.00000000
atom 239 type 1 force = 0.00000000 0.00000000 0.00000000
atom 240 type 1 force = 0.00000000 0.00000000 0.00000000
atom 241 type 1 force = 0.00000000 0.00000000 0.00000000
atom 242 type 1 force = 0.00000000 0.00000000 0.00000000
atom 243 type 1 force = 0.00000000 0.00000000 0.00000000
atom 244 type 1 force = 0.00000000 0.00000000 0.00000000
atom 245 type 1 force = 0.00000000 0.00000000 0.00000000
atom 246 type 1 force = 0.00000000 0.00000000 0.00000000
atom 247 type 1 force = 0.00000000 0.00000000 0.00000000
atom 248 type 1 force = 0.00000000 0.00000000 0.00000000
atom 249 type 1 force = 0.00000000 0.00000000 0.00000000
atom 250 type 1 force = 0.00000000 0.00000000 0.00000000
atom 251 type 1 force = 0.00000000 0.00000000 0.00000000
atom 252 type 1 force = 0.00000000 0.00000000 0.00000000
atom 253 type 1 force = 0.00000000 0.00000000 0.00000000
atom 254 type 1 force = 0.00000000 0.00000000 0.00000000
atom 255 type 1 force = 0.00000000 0.00000000 0.00000000
atom 256 type 1 force = 0.00000000 0.00000000 0.00000000
atom 257 type 1 force = 0.00000000 0.00000000 0.00000000
atom 258 type 1 force = 0.00000000 0.00000000 0.00000000
atom 259 type 1 force = 0.00000000 0.00000000 0.00000000
atom 260 type 1 force = 0.00000000 0.00000000 0.00000000
atom 261 type 1 force = 0.00000000 0.00000000 0.00000000
atom 262 type 1 force = 0.00000000 0.00000000 0.00000000
atom 263 type 1 force = 0.00000000 0.00000000 0.00000000
atom 264 type 1 force = 0.00000000 0.00000000 0.00000000
atom 265 type 1 force = 0.00000000 0.00000000 0.00000000
atom 266 type 1 force = 0.00000000 0.00000000 0.00000000
atom 267 type 1 force = 0.00000000 0.00000000 0.00000000
atom 268 type 1 force = 0.00000000 0.00000000 0.00000000
atom 269 type 1 force = 0.00000000 0.00000000 0.00000000
atom 270 type 1 force = 0.00000000 0.00000000 0.00000000
atom 271 type 1 force = 0.00000000 0.00000000 0.00000000
atom 272 type 1 force = 0.00000000 0.00000000 0.00000000
atom 273 type 1 force = 0.00000000 0.00000000 0.00000000
atom 274 type 1 force = 0.00000000 0.00000000 0.00000000
atom 275 type 1 force = 0.00000000 0.00000000 0.00000000
atom 276 type 1 force = 0.00000000 0.00000000 0.00000000
atom 277 type 1 force = 0.00000000 0.00000000 0.00000000
atom 278 type 1 force = 0.00000000 0.00000000 0.00000000
atom 279 type 1 force = 0.00000000 0.00000000 0.00000000
atom 280 type 1 force = 0.00000000 0.00000000 0.00000000
atom 281 type 1 force = 0.00000000 0.00000000 0.00000000
atom 282 type 1 force = 0.00000000 0.00000000 0.00000000
atom 283 type 1 force = 0.00000000 0.00000000 0.00000000
atom 284 type 1 force = 0.00000000 0.00000000 0.00000000
atom 285 type 1 force = 0.00000000 0.00000000 0.00000000
atom 286 type 1 force = 0.00000000 0.00000000 0.00000000
atom 287 type 1 force = 0.00000000 0.00000000 0.00000000
atom 288 type 1 force = 0.00000000 0.00000000 0.00000000
atom 289 type 1 force = 0.00000000 0.00000000 0.00000000
atom 290 type 1 force = 0.00000000 0.00000000 0.00000000
atom 291 type 1 force = 0.00000000 0.00000000 0.00000000
atom 292 type 1 force = 0.00000000 0.00000000 0.00000000
atom 293 type 1 force = 0.00000000 0.00000000 0.00000000
atom 294 type 1 force = 0.00000000 0.00000000 0.00000000
atom 295 type 1 force = 0.00000000 0.00000000 0.00000000
atom 296 type 1 force = 0.00000000 0.00000000 0.00000000
atom 297 type 1 force = 0.00000000 0.00000000 0.00000000
atom 298 type 1 force = 0.00000000 0.00000000 0.00000000
atom 299 type 1 force = 0.00000000 0.00000000 0.00000000
atom 300 type 1 force = 0.00000000 0.00000000 0.00000000
atom 301 type 1 force = 0.00000000 0.00000000 0.00000000
atom 302 type 1 force = 0.00000000 0.00000000 0.00000000
atom 303 type 1 force = 0.00000000 0.00000000 0.00000000
atom 304 type 1 force = 0.00000000 0.00000000 0.00000000
atom 305 type 1 force = 0.00000000 0.00000000 0.00000000
atom 306 type 1 force = 0.00000000 0.00000000 0.00000000
atom 307 type 1 force = 0.00000000 0.00000000 0.00000000
atom 308 type 1 force = 0.00000000 0.00000000 0.00000000
atom 309 type 1 force = 0.00000000 0.00000000 0.00000000
atom 310 type 1 force = 0.00000000 0.00000000 0.00000000
atom 311 type 1 force = 0.00000000 0.00000000 0.00000000
atom 312 type 1 force = 0.00000000 0.00000000 0.00000000
atom 313 type 1 force = 0.00000000 0.00000000 0.00000000
atom 314 type 1 force = 0.00000000 0.00000000 0.00000000
atom 315 type 1 force = 0.00000000 0.00000000 0.00000000
atom 316 type 1 force = 0.00000000 0.00000000 0.00000000
atom 317 type 1 force = 0.00000000 0.00000000 0.00000000
atom 318 type 1 force = 0.00000000 0.00000000 0.00000000
atom 319 type 1 force = 0.00000000 0.00000000 0.00000000
atom 320 type 1 force = 0.00000000 0.00000000 0.00000000
atom 321 type 1 force = 0.00000000 0.00000000 0.00000000
atom 322 type 1 force = 0.00000000 0.00000000 0.00000000
atom 323 type 1 force = 0.00000000 0.00000000 0.00000000
atom 324 type 1 force = 0.00000000 0.00000000 0.00000000
atom 325 type 1 force = 0.00000000 0.00000000 0.00000000
atom 326 type 1 force = 0.00000000 0.00000000 0.00000000
atom 327 type 1 force = 0.00000000 0.00000000 0.00000000
atom 328 type 1 force = 0.00000000 0.00000000 0.00000000
atom 329 type 1 force = 0.00000000 0.00000000 0.00000000
atom 330 type 1 force = 0.00000000 0.00000000 0.00000000
atom 331 type 1 force = 0.00000000 0.00000000 0.00000000
atom 332 type 1 force = 0.00000000 0.00000000 0.00000000
atom 333 type 1 force = 0.00000000 0.00000000 0.00000000
atom 334 type 1 force = 0.00000000 0.00000000 0.00000000
atom 335 type 1 force = 0.00000000 0.00000000 0.00000000
atom 336 type 1 force = 0.00000000 0.00000000 0.00000000
atom 337 type 1 force = 0.00000000 0.00000000 0.00000000
atom 338 type 1 force = 0.00000000 0.00000000 0.00000000
atom 339 type 1 force = 0.00000000 0.00000000 0.00000000
atom 340 type 1 force = 0.00000000 0.00000000 0.00000000
atom 341 type 1 force = 0.00000000 0.00000000 0.00000000
atom 342 type 1 force = 0.00000000 0.00000000 0.00000000
atom 343 type 1 force = 0.00000000 0.00000000 0.00000000
atom 344 type 1 force = 0.00000000 0.00000000 0.00000000
atom 345 type 1 force = 0.00000000 0.00000000 0.00000000
atom 346 type 1 force = 0.00000000 0.00000000 0.00000000
atom 347 type 1 force = 0.00000000 0.00000000 0.00000000
atom 348 type 1 force = 0.00000000 0.00000000 0.00000000
atom 349 type 1 force = 0.00000000 0.00000000 0.00000000
atom 350 type 1 force = 0.00000000 0.00000000 0.00000000
atom 351 type 1 force = 0.00000000 0.00000000 0.00000000
atom 352 type 1 force = 0.00000000 0.00000000 0.00000000
atom 353 type 1 force = 0.00000000 0.00000000 0.00000000
atom 354 type 1 force = 0.00000000 0.00000000 0.00000000
atom 355 type 1 force = 0.00000000 0.00000000 0.00000000
atom 356 type 1 force = 0.00000000 0.00000000 0.00000000
atom 357 type 1 force = 0.00000000 0.00000000 0.00000000
atom 358 type 1 force = 0.00000000 0.00000000 0.00000000
atom 359 type 1 force = 0.00000000 0.00000000 0.00000000
atom 360 type 1 force = 0.00000000 0.00000000 0.00000000
atom 361 type 1 force = 0.00000000 0.00000000 0.00000000
atom 362 type 1 force = 0.00000000 0.00000000 0.00000000
atom 363 type 1 force = 0.00000000 0.00000000 0.00000000
atom 364 type 1 force = 0.00000000 0.00000000 0.00000000
atom 365 type 1 force = 0.00000000 0.00000000 0.00000000
atom 366 type 1 force = 0.00000000 0.00000000 0.00000000
atom 367 type 1 force = 0.00000000 0.00000000 0.00000000
atom 368 type 1 force = 0.00000000 0.00000000 0.00000000
atom 369 type 1 force = 0.00000000 0.00000000 0.00000000
atom 370 type 1 force = 0.00000000 0.00000000 0.00000000
atom 371 type 1 force = 0.00000000 0.00000000 0.00000000
atom 372 type 1 force = 0.00000000 0.00000000 0.00000000
atom 373 type 1 force = 0.00000000 0.00000000 0.00000000
atom 374 type 1 force = 0.00000000 0.00000000 0.00000000
atom 375 type 1 force = 0.00000000 0.00000000 0.00000000
atom 376 type 1 force = 0.00000000 0.00000000 0.00000000
atom 377 type 1 force = 0.00000000 0.00000000 0.00000000
atom 378 type 1 force = 0.00000000 0.00000000 0.00000000
atom 379 type 1 force = 0.00000000 0.00000000 0.00000000
atom 380 type 1 force = 0.00000000 0.00000000 0.00000000
atom 381 type 1 force = 0.00000000 0.00000000 0.00000000
atom 382 type 1 force = 0.00000000 0.00000000 0.00000000
atom 383 type 1 force = 0.00000000 0.00000000 0.00000000
atom 384 type 1 force = 0.00000000 0.00000000 0.00000000
atom 385 type 1 force = 0.00000000 0.00000000 0.00000000
atom 386 type 1 force = 0.00000000 0.00000000 0.00000000
atom 387 type 1 force = 0.00000000 0.00000000 0.00000000
atom 388 type 1 force = 0.00000000 0.00000000 0.00000000
atom 389 type 1 force = 0.00000000 0.00000000 0.00000000
atom 390 type 1 force = 0.00000000 0.00000000 0.00000000
atom 391 type 1 force = 0.00000000 0.00000000 0.00000000
atom 392 type 1 force = 0.00000000 0.00000000 0.00000000
atom 393 type 1 force = 0.00000000 0.00000000 0.00000000
atom 394 type 1 force = 0.00000000 0.00000000 0.00000000
atom 395 type 1 force = 0.00000000 0.00000000 0.00000000
atom 396 type 1 force = 0.00000000 0.00000000 0.00000000
atom 397 type 1 force = 0.00000000 0.00000000 0.00000000
atom 398 type 1 force = 0.00000000 0.00000000 0.00000000
atom 399 type 1 force = 0.00000000 0.00000000 0.00000000
atom 400 type 1 force = 0.00000000 0.00000000 0.00000000
atom 401 type 1 force = 0.00000000 0.00000000 0.00000000
atom 402 type 1 force = 0.00000000 0.00000000 0.00000000
atom 403 type 1 force = 0.00000000 0.00000000 0.00000000
atom 404 type 1 force = 0.00000000 0.00000000 0.00000000
atom 405 type 1 force = 0.00000000 0.00000000 0.00000000
atom 406 type 1 force = 0.00000000 0.00000000 0.00000000
atom 407 type 1 force = 0.00000000 0.00000000 0.00000000
atom 408 type 1 force = 0.00000000 0.00000000 0.00000000
atom 409 type 1 force = 0.00000000 0.00000000 0.00000000
atom 410 type 1 force = 0.00000000 0.00000000 0.00000000
atom 411 type 1 force = 0.00000000 0.00000000 0.00000000
atom 412 type 1 force = 0.00000000 0.00000000 0.00000000
atom 413 type 1 force = 0.00000000 0.00000000 0.00000000
atom 414 type 1 force = 0.00000000 0.00000000 0.00000000
atom 415 type 1 force = 0.00000000 0.00000000 0.00000000
atom 416 type 1 force = 0.00000000 0.00000000 0.00000000
atom 417 type 1 force = 0.00000000 0.00000000 0.00000000
atom 418 type 1 force = 0.00000000 0.00000000 0.00000000
atom 419 type 1 force = 0.00000000 0.00000000 0.00000000
atom 420 type 1 force = 0.00000000 0.00000000 0.00000000
atom 421 type 1 force = 0.00000000 0.00000000 0.00000000
atom 422 type 1 force = 0.00000000 0.00000000 0.00000000
atom 423 type 1 force = 0.00000000 0.00000000 0.00000000
atom 424 type 1 force = 0.00000000 0.00000000 0.00000000
atom 425 type 1 force = 0.00000000 0.00000000 0.00000000
atom 426 type 1 force = 0.00000000 0.00000000 0.00000000
atom 427 type 1 force = 0.00000000 0.00000000 0.00000000
atom 428 type 1 force = 0.00000000 0.00000000 0.00000000
atom 429 type 1 force = 0.00000000 0.00000000 0.00000000
atom 430 type 1 force = 0.00000000 0.00000000 0.00000000
atom 431 type 1 force = 0.00000000 0.00000000 0.00000000
atom 432 type 1 force = 0.00000000 0.00000000 0.00000000
atom 433 type 1 force = 0.00000000 0.00000000 0.00000000
atom 434 type 1 force = 0.00000000 0.00000000 0.00000000
atom 435 type 1 force = 0.00000000 0.00000000 0.00000000
atom 436 type 1 force = 0.00000000 0.00000000 0.00000000
atom 437 type 1 force = 0.00000000 0.00000000 0.00000000
atom 438 type 1 force = 0.00000000 0.00000000 0.00000000
atom 439 type 1 force = 0.00000000 0.00000000 0.00000000
atom 440 type 1 force = 0.00000000 0.00000000 0.00000000
atom 441 type 1 force = 0.00000000 0.00000000 0.00000000
atom 442 type 1 force = 0.00000000 0.00000000 0.00000000
atom 443 type 1 force = 0.00000000 0.00000000 0.00000000
atom 444 type 1 force = 0.00000000 0.00000000 0.00000000
atom 445 type 1 force = 0.00000000 0.00000000 0.00000000
atom 446 type 1 force = 0.00000000 0.00000000 0.00000000
atom 447 type 1 force = 0.00000000 0.00000000 0.00000000
atom 448 type 1 force = 0.00000000 0.00000000 0.00000000
atom 449 type 1 force = 0.00000000 0.00000000 0.00000000
atom 450 type 1 force = 0.00000000 0.00000000 0.00000000
atom 451 type 1 force = 0.00000000 0.00000000 0.00000000
atom 452 type 1 force = 0.00000000 0.00000000 0.00000000
atom 453 type 1 force = 0.00000000 0.00000000 0.00000000
atom 454 type 1 force = 0.00000000 0.00000000 0.00000000
atom 455 type 1 force = 0.00000000 0.00000000 0.00000000
atom 456 type 1 force = 0.00000000 0.00000000 0.00000000
atom 457 type 1 force = 0.00000000 0.00000000 0.00000000
atom 458 type 1 force = 0.00000000 0.00000000 0.00000000
atom 459 type 1 force = 0.00000000 0.00000000 0.00000000
atom 460 type 1 force = 0.00000000 0.00000000 0.00000000
atom 461 type 1 force = 0.00000000 0.00000000 0.00000000
atom 462 type 1 force = 0.00000000 0.00000000 0.00000000
atom 463 type 1 force = 0.00000000 0.00000000 0.00000000
atom 464 type 1 force = 0.00000000 0.00000000 0.00000000
atom 465 type 1 force = 0.00000000 0.00000000 0.00000000
atom 466 type 1 force = 0.00000000 0.00000000 0.00000000
atom 467 type 1 force = 0.00000000 0.00000000 0.00000000
atom 468 type 1 force = 0.00000000 0.00000000 0.00000000
atom 469 type 1 force = 0.00000000 0.00000000 0.00000000
atom 470 type 1 force = 0.00000000 0.00000000 0.00000000
atom 471 type 1 force = 0.00000000 0.00000000 0.00000000
atom 472 type 1 force = 0.00000000 0.00000000 0.00000000
atom 473 type 1 force = 0.00000000 0.00000000 0.00000000
atom 474 type 1 force = 0.00000000 0.00000000 0.00000000
atom 475 type 1 force = 0.00000000 0.00000000 0.00000000
atom 476 type 1 force = 0.00000000 0.00000000 0.00000000
atom 477 type 1 force = 0.00000000 0.00000000 0.00000000
atom 478 type 1 force = 0.00000000 0.00000000 0.00000000
atom 479 type 1 force = 0.00000000 0.00000000 0.00000000
atom 480 type 1 force = 0.00000000 0.00000000 0.00000000
atom 481 type 1 force = 0.00000000 0.00000000 0.00000000
atom 482 type 1 force = 0.00000000 0.00000000 0.00000000
atom 483 type 1 force = 0.00000000 0.00000000 0.00000000
atom 484 type 1 force = 0.00000000 0.00000000 0.00000000
atom 485 type 1 force = 0.00000000 0.00000000 0.00000000
atom 486 type 1 force = 0.00000000 0.00000000 0.00000000
atom 487 type 1 force = 0.00000000 0.00000000 0.00000000
atom 488 type 1 force = 0.00000000 0.00000000 0.00000000
atom 489 type 1 force = 0.00000000 0.00000000 0.00000000
atom 490 type 1 force = 0.00000000 0.00000000 0.00000000
atom 491 type 1 force = 0.00000000 0.00000000 0.00000000
atom 492 type 1 force = 0.00000000 0.00000000 0.00000000
atom 493 type 1 force = 0.00000000 0.00000000 0.00000000
atom 494 type 1 force = 0.00000000 0.00000000 0.00000000
atom 495 type 1 force = 0.00000000 0.00000000 0.00000000
atom 496 type 1 force = 0.00000000 0.00000000 0.00000000
atom 497 type 1 force = 0.00000000 0.00000000 0.00000000
atom 498 type 1 force = 0.00000000 0.00000000 0.00000000
atom 499 type 1 force = 0.00000000 0.00000000 0.00000000
atom 500 type 1 force = 0.00000000 0.00000000 0.00000000
atom 501 type 1 force = 0.00000000 0.00000000 0.00000000
atom 502 type 1 force = 0.00000000 0.00000000 0.00000000
atom 503 type 1 force = 0.00000000 0.00000000 0.00000000
atom 504 type 1 force = 0.00000000 0.00000000 0.00000000
atom 505 type 1 force = 0.00000000 0.00000000 0.00000000
atom 506 type 1 force = 0.00000000 0.00000000 0.00000000
atom 507 type 1 force = 0.00000000 0.00000000 0.00000000
atom 508 type 1 force = 0.00000000 0.00000000 0.00000000
atom 509 type 1 force = 0.00000000 0.00000000 0.00000000
atom 510 type 1 force = 0.00000000 0.00000000 0.00000000
atom 511 type 1 force = 0.00000000 0.00000000 0.00000000
atom 512 type 1 force = 0.00000000 0.00000000 0.00000000
The SCF correction term to forces
atom 1 type 1 force = 0.00120073 0.00120073 0.00234677
atom 2 type 1 force = 0.00235862 0.00235862 -0.00197232
atom 3 type 1 force = -0.00077837 -0.00077837 -0.00379518
atom 4 type 1 force = -0.00216484 -0.00216484 0.00089698
atom 5 type 1 force = 0.00319966 0.00173742 0.00333904
atom 6 type 1 force = 0.00346168 0.00230886 -0.00161779
atom 7 type 1 force = 0.00039568 0.00410338 -0.00479033
atom 8 type 1 force = -0.00235753 0.00283810 -0.00039420
atom 9 type 1 force = 0.00175018 -0.00551851 0.00366532
atom 10 type 1 force = 0.00227801 -0.00318263 0.00106732
atom 11 type 1 force = 0.00117903 0.00111916 -0.00221347
atom 12 type 1 force = -0.00031217 0.00364443 -0.00156811
atom 13 type 1 force = -0.00211550 -0.00178873 0.00228005
atom 14 type 1 force = -0.00053057 -0.00300996 0.00387806
atom 15 type 1 force = 0.00131705 -0.00047541 0.00197895
atom 16 type 1 force = 0.00221553 0.00212666 -0.00069176
atom 17 type 1 force = 0.00173742 0.00319966 0.00333904
atom 18 type 1 force = 0.00230886 0.00346168 -0.00161779
atom 19 type 1 force = 0.00410338 0.00039568 -0.00479033
atom 20 type 1 force = 0.00283810 -0.00235753 -0.00039420
atom 21 type 1 force = 0.00138439 0.00138439 0.00182035
atom 22 type 1 force = -0.00037558 -0.00037558 -0.00251631
atom 23 type 1 force = 0.00114425 0.00114425 -0.00587223
atom 24 type 1 force = 0.00146785 0.00146785 -0.00198582
atom 25 type 1 force = 0.00241248 -0.00561538 0.00137913
atom 26 type 1 force = -0.00174804 -0.00387061 -0.00123822
atom 27 type 1 force = -0.00296830 0.00002168 -0.00245850
atom 28 type 1 force = -0.00218569 0.00369173 -0.00184625
atom 29 type 1 force = 0.00354390 -0.00423766 0.00054130
atom 30 type 1 force = -0.00071274 -0.00404706 0.00184857
atom 31 type 1 force = -0.00395154 -0.00028652 0.00242766
atom 32 type 1 force = -0.00393782 0.00283870 -0.00047998
atom 33 type 1 force = -0.00551851 0.00175018 0.00366532
atom 34 type 1 force = -0.00318263 0.00227801 0.00106732
atom 35 type 1 force = 0.00111916 0.00117903 -0.00221347
atom 36 type 1 force = 0.00364443 -0.00031217 -0.00156811
atom 37 type 1 force = -0.00561538 0.00241248 0.00137913
atom 38 type 1 force = -0.00387061 -0.00174804 -0.00123822
atom 39 type 1 force = 0.00002168 -0.00296830 -0.00245850
atom 40 type 1 force = 0.00369173 -0.00218569 -0.00184625
atom 41 type 1 force = -0.00154934 -0.00154934 -0.00126348
atom 42 type 1 force = -0.00259138 -0.00259138 -0.00291333
atom 43 type 1 force = -0.00208255 -0.00208255 -0.00191136
atom 44 type 1 force = -0.00043438 -0.00043438 -0.00047225
atom 45 type 1 force = 0.00336924 -0.00259965 -0.00154735
atom 46 type 1 force = 0.00046050 -0.00201607 -0.00251737
atom 47 type 1 force = -0.00256379 -0.00021270 0.00023974
atom 48 type 1 force = -0.00253040 0.00252836 0.00145937
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atom 378 type 1 force = 0.00071142 0.00271252 -0.00304427
atom 379 type 1 force = 0.00176821 0.00205250 0.00205250
atom 380 type 1 force = 0.00103485 0.00106621 0.00103485
atom 381 type 1 force = -0.00192263 -0.00192263 -0.00194062
atom 382 type 1 force = 0.00045039 0.00045039 -0.00235065
atom 383 type 1 force = 0.00103485 0.00103485 0.00106621
atom 384 type 1 force = -0.00046164 -0.00046164 -0.00046164
atom 385 type 1 force = 0.00375104 0.00375104 0.00375104
atom 386 type 1 force = 0.00303477 0.00303477 -0.00290268
atom 387 type 1 force = 0.00327983 0.00327983 -0.00623582
atom 388 type 1 force = 0.00059919 0.00059919 -0.00025689
atom 389 type 1 force = 0.00303477 -0.00290268 0.00303477
atom 390 type 1 force = 0.00028431 -0.00144860 -0.00144860
atom 391 type 1 force = -0.00043264 0.00232503 -0.00479905
atom 392 type 1 force = -0.00131056 0.00387870 -0.00205028
atom 393 type 1 force = 0.00327983 -0.00623582 0.00327983
atom 394 type 1 force = -0.00043264 -0.00479905 0.00232503
atom 395 type 1 force = -0.00172012 0.00017094 0.00017094
atom 396 type 1 force = -0.00134875 0.00406262 -0.00139579
atom 397 type 1 force = 0.00059919 -0.00025689 0.00059919
atom 398 type 1 force = -0.00131056 -0.00205028 0.00387870
atom 399 type 1 force = -0.00134875 -0.00139579 0.00406262
atom 400 type 1 force = -0.00025553 -0.00023521 -0.00023521
atom 401 type 1 force = -0.00290268 0.00303477 0.00303477
atom 402 type 1 force = -0.00144860 0.00028431 -0.00144860
atom 403 type 1 force = 0.00232503 -0.00043264 -0.00479905
atom 404 type 1 force = 0.00387870 -0.00131056 -0.00205028
atom 405 type 1 force = -0.00144860 -0.00144860 0.00028431
atom 406 type 1 force = -0.00263442 -0.00263442 -0.00263442
atom 407 type 1 force = -0.00152203 -0.00152203 -0.00359464
atom 408 type 1 force = 0.00026396 0.00026396 -0.00178267
atom 409 type 1 force = 0.00232503 -0.00479905 -0.00043264
atom 410 type 1 force = -0.00152203 -0.00359464 -0.00152203
atom 411 type 1 force = -0.00370287 -0.00058687 -0.00058687
atom 412 type 1 force = -0.00383396 0.00278685 -0.00030675
atom 413 type 1 force = 0.00387870 -0.00205028 -0.00131056
atom 414 type 1 force = 0.00026396 -0.00178267 0.00026396
atom 415 type 1 force = -0.00383396 -0.00030675 0.00278685
atom 416 type 1 force = -0.00439284 0.00096736 0.00096736
atom 417 type 1 force = -0.00623582 0.00327983 0.00327983
atom 418 type 1 force = -0.00479905 -0.00043264 0.00232503
atom 419 type 1 force = 0.00017094 -0.00172012 0.00017094
atom 420 type 1 force = 0.00406262 -0.00134875 -0.00139579
atom 421 type 1 force = -0.00479905 0.00232503 -0.00043264
atom 422 type 1 force = -0.00359464 -0.00152203 -0.00152203
atom 423 type 1 force = -0.00058687 -0.00370287 -0.00058687
atom 424 type 1 force = 0.00278685 -0.00383396 -0.00030675
atom 425 type 1 force = 0.00017094 0.00017094 -0.00172012
atom 426 type 1 force = -0.00058687 -0.00058687 -0.00370287
atom 427 type 1 force = -0.00090920 -0.00090920 -0.00090920
atom 428 type 1 force = 0.00065601 0.00065601 0.00123622
atom 429 type 1 force = 0.00406262 -0.00139579 -0.00134875
atom 430 type 1 force = 0.00278685 -0.00030675 -0.00383396
atom 431 type 1 force = 0.00065601 0.00123622 0.00065601
atom 432 type 1 force = 0.00063589 0.00224819 0.00224819
atom 433 type 1 force = -0.00025689 0.00059919 0.00059919
atom 434 type 1 force = -0.00205028 -0.00131056 0.00387870
atom 435 type 1 force = -0.00139579 -0.00134875 0.00406262
atom 436 type 1 force = -0.00023521 -0.00025553 -0.00023521
atom 437 type 1 force = -0.00205028 0.00387870 -0.00131056
atom 438 type 1 force = -0.00178267 0.00026396 0.00026396
atom 439 type 1 force = -0.00030675 -0.00383396 0.00278685
atom 440 type 1 force = 0.00096736 -0.00439284 0.00096736
atom 441 type 1 force = -0.00139579 0.00406262 -0.00134875
atom 442 type 1 force = -0.00030675 0.00278685 -0.00383396
atom 443 type 1 force = 0.00123622 0.00065601 0.00065601
atom 444 type 1 force = 0.00224819 0.00063589 0.00224819
atom 445 type 1 force = -0.00023521 -0.00023521 -0.00025553
atom 446 type 1 force = 0.00096736 0.00096736 -0.00439284
atom 447 type 1 force = 0.00224819 0.00224819 0.00063589
atom 448 type 1 force = 0.00162070 0.00162070 0.00162070
atom 449 type 1 force = 0.00376614 0.00328033 0.00328033
atom 450 type 1 force = 0.00269717 0.00326137 0.00010989
atom 451 type 1 force = 0.00422064 0.00201057 -0.00634117
atom 452 type 1 force = 0.00304603 -0.00069922 -0.00179639
atom 453 type 1 force = 0.00269717 0.00010989 0.00326137
atom 454 type 1 force = 0.00018401 -0.00057766 -0.00057766
atom 455 type 1 force = -0.00008186 0.00109387 -0.00538494
atom 456 type 1 force = 0.00008134 0.00298108 -0.00342825
atom 457 type 1 force = 0.00422064 -0.00634117 0.00201057
atom 458 type 1 force = -0.00008186 -0.00538494 0.00109387
atom 459 type 1 force = -0.00276873 -0.00091348 -0.00091348
atom 460 type 1 force = -0.00269710 0.00380535 -0.00167510
atom 461 type 1 force = 0.00304603 -0.00179639 -0.00069922
atom 462 type 1 force = 0.00008134 -0.00342825 0.00298108
atom 463 type 1 force = -0.00269710 -0.00167510 0.00380535
atom 464 type 1 force = -0.00273506 0.00137579 0.00137579
atom 465 type 1 force = -0.00484409 0.00319302 0.00319302
atom 466 type 1 force = -0.00329994 0.00148339 0.00125432
atom 467 type 1 force = 0.00073490 -0.00015448 -0.00325778
atom 468 type 1 force = 0.00418309 -0.00109019 -0.00265088
atom 469 type 1 force = -0.00329994 0.00125432 0.00148339
atom 470 type 1 force = -0.00354419 -0.00172505 -0.00172505
atom 471 type 1 force = -0.00150395 -0.00250144 -0.00328495
atom 472 type 1 force = 0.00168666 -0.00162234 -0.00261017
atom 473 type 1 force = 0.00073490 -0.00325778 -0.00015448
atom 474 type 1 force = -0.00150395 -0.00328495 -0.00250144
atom 475 type 1 force = -0.00295431 -0.00188687 -0.00188687
atom 476 type 1 force = -0.00271287 0.00087777 -0.00071784
atom 477 type 1 force = 0.00418309 -0.00265088 -0.00109019
atom 478 type 1 force = 0.00168666 -0.00261017 -0.00162234
atom 479 type 1 force = -0.00271287 -0.00071784 0.00087777
atom 480 type 1 force = -0.00417629 0.00181843 0.00181843
atom 481 type 1 force = -0.00273234 0.00129204 0.00129204
atom 482 type 1 force = -0.00460214 -0.00000611 0.00395264
atom 483 type 1 force = -0.00142173 -0.00021897 0.00173619
atom 484 type 1 force = 0.00264296 0.00021329 -0.00011392
atom 485 type 1 force = -0.00460214 0.00395264 -0.00000611
atom 486 type 1 force = -0.00461117 0.00015734 0.00015734
atom 487 type 1 force = -0.00125920 -0.00369956 0.00065298
atom 488 type 1 force = 0.00285577 -0.00469493 0.00039388
atom 489 type 1 force = -0.00142173 0.00173619 -0.00021897
atom 490 type 1 force = -0.00125920 0.00065298 -0.00369956
atom 491 type 1 force = -0.00106140 -0.00138136 -0.00138136
atom 492 type 1 force = 0.00162939 -0.00133670 0.00094863
atom 493 type 1 force = 0.00264296 -0.00011392 0.00021329
atom 494 type 1 force = 0.00285577 0.00039388 -0.00469493
atom 495 type 1 force = 0.00162939 0.00094863 -0.00133670
atom 496 type 1 force = 0.00154612 0.00254371 0.00254371
atom 497 type 1 force = 0.00226322 -0.00099315 -0.00099315
atom 498 type 1 force = 0.00029258 -0.00165577 0.00317670
atom 499 type 1 force = -0.00186006 -0.00060158 0.00398191
atom 500 type 1 force = -0.00250858 0.00109417 0.00118620
atom 501 type 1 force = 0.00029258 0.00317670 -0.00165577
atom 502 type 1 force = -0.00011618 0.00086745 0.00086745
atom 503 type 1 force = -0.00031446 -0.00267764 0.00339574
atom 504 type 1 force = -0.00109160 -0.00389963 0.00187267
atom 505 type 1 force = -0.00186006 0.00398191 -0.00060158
atom 506 type 1 force = -0.00031446 0.00339574 -0.00267764
atom 507 type 1 force = 0.00151196 0.00011810 0.00011810
atom 508 type 1 force = 0.00146200 -0.00053575 0.00275670
atom 509 type 1 force = -0.00250858 0.00118620 0.00109417
atom 510 type 1 force = -0.00109160 0.00187267 -0.00389963
atom 511 type 1 force = 0.00146200 0.00275670 -0.00053575
atom 512 type 1 force = 0.00119216 0.00227562 0.00227562
Total force = 7.885082 Total SCF correction = 0.094882
Computing stress (Cartesian axis) and pressure
2 total processes killed (some possibly by mpirun during cleanup)
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