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-rw-r--r--src/labat/aprtout.dat1175
1 files changed, 1175 insertions, 0 deletions
diff --git a/src/labat/aprtout.dat b/src/labat/aprtout.dat
new file mode 100644
index 0000000..e55c256
--- /dev/null
+++ b/src/labat/aprtout.dat
@@ -0,0 +1,1175 @@
1
2 atom number: 13. ionicity: 0.
3
4 perdew - wang xc
5
6 hermann-skillmann mesh
7 blocks, nbl, c: 10, 40, 0.2000000
8 first interval, last interval, final r: 0.000500, 0.256000, 20.460000
9
10 energy eigenvalue threshold, screening parameter, feedback: 0.000010, 0.005000, 0.500
11
12
13 initial bound state configuration
14 nlm energy occup. val.el. d-band el.
15 100 -0.8450E+02 1.00 1 0
16 200 -0.1625E+02 1.00 1 0
17 210 -0.5336E+01 3.00 1 0
18 300 -0.7812E+00 1.00 1 0
19 310 -0.2312E+00 1.00 1 0
20 100 -0.8450E+02 1.00 1 0
21 200 -0.1625E+02 1.00 1 0
22 210 -0.5336E+01 3.00 1 0
23 300 -0.7812E+00 1.00 1 0
24 310 -0.2312E+00 0.00 1 0
25
26 number of valence electrons: 13.0
27
28 initial potentials
29
30
31
32
33 ********************* iteration: 1 ***********************
34
35 l = 0, 3 bound states
36 l = 1, 1 bound states
37 l = 0, 3 bound states
38 l = 1, 1 bound states
39
40
41 bound states
42
43 100 energy: -51.97833 iteration loops: 7
44 200 energy: -3.47892 iteration loops: 10
45 300 energy: -0.08955 iteration loops: 15
46 210 energy: -2.09653 iteration loops: 13
47 100 energy: -51.97833 iteration loops: 7
48 200 energy: -3.47892 iteration loops: 10
49 300 energy: -0.08955 iteration loops: 15
50 210 energy: -2.09653 iteration loops: 13
51
52 integr charges: total 12.0000000 valence: 12.0000000 0.0000000
53 induced moment: 0.00000
54
55 energy terms
56 energy eigenvalue sum: -0.123673E+03
57 kin: 0.175039E+03 0.175039E+03 coul: -0.451615E+03 exc: -0.175124E+02
58
59 total energy: -0.2427229E+03
60
61 charge and spin density profiles
62
63 valence energy: -0.2423878E+03
640
65 potentials vs. distance after 1 iterations
66
67 0.00050 -0.25944E+05 -0.81015E+02 -0.81015E+02 -0.25978E+05 -0.25978E+05
68 0.00100 -0.12948E+05 -0.46840E+02 -0.46840E+02 -0.12967E+05 -0.12967E+05
69 0.00150 -0.86168E+04 -0.35293E+02 -0.35293E+02 -0.86307E+04 -0.86307E+04
70 0.00200 -0.64512E+04 -0.28887E+02 -0.28887E+02 -0.64625E+04 -0.64625E+04
71 0.00250 -0.51519E+04 -0.25299E+02 -0.25299E+02 -0.51618E+04 -0.51618E+04
72 0.00300 -0.42858E+04 -0.22804E+02 -0.22804E+02 -0.42947E+04 -0.42947E+04
73 0.00350 -0.36672E+04 -0.21035E+02 -0.21035E+02 -0.36755E+04 -0.36755E+04
74 0.00400 -0.32033E+04 -0.19689E+02 -0.19689E+02 -0.32111E+04 -0.32111E+04
75 0.00450 -0.28425E+04 -0.18635E+02 -0.18635E+02 -0.28499E+04 -0.28499E+04
76 0.00500 -0.25539E+04 -0.17782E+02 -0.17782E+02 -0.25610E+04 -0.25610E+04
77 0.00550 -0.23178E+04 -0.17076E+02 -0.17076E+02 -0.23246E+04 -0.23246E+04
78 0.00600 -0.21210E+04 -0.16480E+02 -0.16480E+02 -0.21277E+04 -0.21277E+04
79 0.00650 -0.19546E+04 -0.15970E+02 -0.15970E+02 -0.19611E+04 -0.19611E+04
80 0.00700 -0.18119E+04 -0.15526E+02 -0.15526E+02 -0.18183E+04 -0.18183E+04
81 0.00750 -0.16883E+04 -0.15135E+02 -0.15135E+02 -0.16945E+04 -0.16945E+04
82 0.00800 -0.15801E+04 -0.14788E+02 -0.14788E+02 -0.15862E+04 -0.15862E+04
83 0.00850 -0.14847E+04 -0.14477E+02 -0.14477E+02 -0.14907E+04 -0.14907E+04
84 0.00900 -0.13998E+04 -0.14196E+02 -0.14196E+02 -0.14058E+04 -0.14058E+04
85 0.00950 -0.13239E+04 -0.13940E+02 -0.13940E+02 -0.13298E+04 -0.13298E+04
86 0.01000 -0.12556E+04 -0.13705E+02 -0.13705E+02 -0.12615E+04 -0.12615E+04
87 0.01050 -0.11939E+04 -0.13489E+02 -0.13489E+02 -0.11996E+04 -0.11996E+04
88 0.01100 -0.11377E+04 -0.13289E+02 -0.13289E+02 -0.11434E+04 -0.11434E+04
89 0.01150 -0.10864E+04 -0.13102E+02 -0.13102E+02 -0.10921E+04 -0.10921E+04
90 0.01200 -0.10394E+04 -0.12928E+02 -0.12928E+02 -0.10451E+04 -0.10451E+04
91 0.01250 -0.99622E+03 -0.12764E+02 -0.12764E+02 -0.10018E+04 -0.10018E+04
92 0.01300 -0.95632E+03 -0.12610E+02 -0.12610E+02 -0.96186E+03 -0.96186E+03
93 0.01350 -0.91938E+03 -0.12465E+02 -0.12465E+02 -0.92489E+03 -0.92489E+03
94 0.01400 -0.88509E+03 -0.12327E+02 -0.12327E+02 -0.89056E+03 -0.89056E+03
95 0.01450 -0.85317E+03 -0.12195E+02 -0.12195E+02 -0.85860E+03 -0.85860E+03
96 0.01500 -0.82337E+03 -0.12070E+02 -0.12070E+02 -0.82878E+03 -0.82878E+03
97 0.01550 -0.79551E+03 -0.11951E+02 -0.11951E+02 -0.80089E+03 -0.80089E+03
98 0.01600 -0.76939E+03 -0.11836E+02 -0.11836E+02 -0.77474E+03 -0.77474E+03
99 0.01650 -0.74485E+03 -0.11727E+02 -0.11727E+02 -0.75018E+03 -0.75018E+03
100 0.01700 -0.72177E+03 -0.11621E+02 -0.11621E+02 -0.72706E+03 -0.72706E+03
101 0.01750 -0.70000E+03 -0.11519E+02 -0.11519E+02 -0.70527E+03 -0.70527E+03
102 0.01800 -0.67945E+03 -0.11421E+02 -0.11421E+02 -0.68470E+03 -0.68470E+03
103 0.01850 -0.66002E+03 -0.11327E+02 -0.11327E+02 -0.66524E+03 -0.66524E+03
104 0.01900 -0.64161E+03 -0.11235E+02 -0.11235E+02 -0.64680E+03 -0.64680E+03
105 0.01950 -0.62414E+03 -0.11146E+02 -0.11146E+02 -0.62932E+03 -0.62932E+03
106 0.02000 -0.60756E+03 -0.11060E+02 -0.11060E+02 -0.61271E+03 -0.61271E+03
107 0.02100 -0.57676E+03 -0.10894E+02 -0.10894E+02 -0.58187E+03 -0.58187E+03
108 0.02200 -0.54877E+03 -0.10737E+02 -0.10737E+02 -0.55384E+03 -0.55384E+03
109 0.02300 -0.52323E+03 -0.10588E+02 -0.10588E+02 -0.52826E+03 -0.52826E+03
110 0.02400 -0.49983E+03 -0.10445E+02 -0.10445E+02 -0.50482E+03 -0.50482E+03
111 0.02500 -0.47831E+03 -0.10308E+02 -0.10308E+02 -0.48326E+03 -0.48326E+03
112 0.02600 -0.45845E+03 -0.10177E+02 -0.10177E+02 -0.46337E+03 -0.46337E+03
113 0.02700 -0.44008E+03 -0.10050E+02 -0.10050E+02 -0.44495E+03 -0.44495E+03
114 0.02800 -0.42302E+03 -0.99279E+01 -0.99279E+01 -0.42786E+03 -0.42786E+03
115 0.02900 -0.40715E+03 -0.98095E+01 -0.98095E+01 -0.41195E+03 -0.41195E+03
116 0.03000 -0.39234E+03 -0.96948E+01 -0.96948E+01 -0.39711E+03 -0.39711E+03
117 0.03100 -0.37850E+03 -0.95835E+01 -0.95835E+01 -0.38323E+03 -0.38323E+03
118 0.03200 -0.36553E+03 -0.94752E+01 -0.94752E+01 -0.37023E+03 -0.37023E+03
119 0.03300 -0.35335E+03 -0.93697E+01 -0.93697E+01 -0.35801E+03 -0.35801E+03
120 0.03400 -0.34190E+03 -0.92669E+01 -0.92669E+01 -0.34653E+03 -0.34653E+03
121 0.03500 -0.33111E+03 -0.91665E+01 -0.91665E+01 -0.33570E+03 -0.33570E+03
122 0.03600 -0.32092E+03 -0.90685E+01 -0.90685E+01 -0.32548E+03 -0.32548E+03
123 0.03700 -0.31129E+03 -0.89726E+01 -0.89726E+01 -0.31581E+03 -0.31581E+03
124 0.03800 -0.30217E+03 -0.88787E+01 -0.88787E+01 -0.30666E+03 -0.30666E+03
125 0.03900 -0.29353E+03 -0.87868E+01 -0.87868E+01 -0.29798E+03 -0.29798E+03
126 0.04000 -0.28532E+03 -0.86967E+01 -0.86967E+01 -0.28974E+03 -0.28974E+03
127 0.04100 -0.27752E+03 -0.86083E+01 -0.86083E+01 -0.28191E+03 -0.28191E+03
128 0.04200 -0.27010E+03 -0.85215E+01 -0.85215E+01 -0.27445E+03 -0.27445E+03
129 0.04300 -0.26302E+03 -0.84363E+01 -0.84363E+01 -0.26734E+03 -0.26734E+03
130 0.04400 -0.25627E+03 -0.83525E+01 -0.83525E+01 -0.26056E+03 -0.26056E+03
131 0.04500 -0.24983E+03 -0.82702E+01 -0.82702E+01 -0.25408E+03 -0.25408E+03
132 0.04600 -0.24367E+03 -0.81892E+01 -0.81892E+01 -0.24789E+03 -0.24789E+03
133 0.04700 -0.23778E+03 -0.81096E+01 -0.81096E+01 -0.24197E+03 -0.24197E+03
134 0.04800 -0.23214E+03 -0.80312E+01 -0.80312E+01 -0.23629E+03 -0.23629E+03
135 0.04900 -0.22673E+03 -0.79540E+01 -0.79540E+01 -0.23085E+03 -0.23085E+03
136 0.05000 -0.22155E+03 -0.78779E+01 -0.78779E+01 -0.22563E+03 -0.22563E+03
137 0.05100 -0.21657E+03 -0.78030E+01 -0.78030E+01 -0.22062E+03 -0.22062E+03
138 0.05200 -0.21179E+03 -0.77291E+01 -0.77291E+01 -0.21581E+03 -0.21581E+03
139 0.05300 -0.20719E+03 -0.76563E+01 -0.76563E+01 -0.21117E+03 -0.21117E+03
140 0.05400 -0.20276E+03 -0.75845E+01 -0.75845E+01 -0.20672E+03 -0.20672E+03
141 0.05500 -0.19850E+03 -0.75137E+01 -0.75137E+01 -0.20242E+03 -0.20242E+03
142 0.05600 -0.19440E+03 -0.74438E+01 -0.74438E+01 -0.19829E+03 -0.19829E+03
143 0.05700 -0.19044E+03 -0.73749E+01 -0.73749E+01 -0.19430E+03 -0.19430E+03
144 0.05800 -0.18662E+03 -0.73068E+01 -0.73068E+01 -0.19045E+03 -0.19045E+03
145 0.05900 -0.18294E+03 -0.72396E+01 -0.72396E+01 -0.18673E+03 -0.18673E+03
146 0.06000 -0.17938E+03 -0.71736E+01 -0.71736E+01 -0.18314E+03 -0.18314E+03
147 0.06200 -0.17261E+03 -0.70436E+01 -0.70436E+01 -0.17631E+03 -0.17631E+03
148 0.06400 -0.16628E+03 -0.69162E+01 -0.69162E+01 -0.16992E+03 -0.16992E+03
149 0.06600 -0.16035E+03 -0.67924E+01 -0.67924E+01 -0.16392E+03 -0.16392E+03
150 0.06800 -0.15477E+03 -0.66713E+01 -0.66713E+01 -0.15828E+03 -0.15828E+03
151 0.07000 -0.14952E+03 -0.65531E+01 -0.65531E+01 -0.15298E+03 -0.15298E+03
152 0.07200 -0.14458E+03 -0.64375E+01 -0.64375E+01 -0.14797E+03 -0.14797E+03
153 0.07400 -0.13991E+03 -0.63245E+01 -0.63245E+01 -0.14324E+03 -0.14324E+03
154 0.07600 -0.13549E+03 -0.62141E+01 -0.62141E+01 -0.13877E+03 -0.13877E+03
155 0.07800 -0.13131E+03 -0.61061E+01 -0.61061E+01 -0.13453E+03 -0.13453E+03
156 0.08000 -0.12735E+03 -0.60004E+01 -0.60004E+01 -0.13051E+03 -0.13051E+03
157 0.08200 -0.12359E+03 -0.58971E+01 -0.58971E+01 -0.12669E+03 -0.12669E+03
158 0.08400 -0.12001E+03 -0.57959E+01 -0.57959E+01 -0.12306E+03 -0.12306E+03
159 0.08600 -0.11661E+03 -0.56970E+01 -0.56970E+01 -0.11960E+03 -0.11960E+03
160 0.08800 -0.11337E+03 -0.56001E+01 -0.56001E+01 -0.11631E+03 -0.11631E+03
161 0.09000 -0.11028E+03 -0.55053E+01 -0.55053E+01 -0.11316E+03 -0.11316E+03
162 0.09200 -0.10733E+03 -0.54126E+01 -0.54126E+01 -0.11016E+03 -0.11016E+03
163 0.09400 -0.10451E+03 -0.53218E+01 -0.53218E+01 -0.10729E+03 -0.10729E+03
164 0.09600 -0.10181E+03 -0.52330E+01 -0.52330E+01 -0.10455E+03 -0.10455E+03
165 0.09800 -0.99229E+02 -0.51460E+01 -0.51460E+01 -0.10192E+03 -0.10192E+03
166 0.10000 -0.96757E+02 -0.50609E+01 -0.50609E+01 -0.99396E+02 -0.99396E+02
167 0.10200 -0.94386E+02 -0.49776E+01 -0.49776E+01 -0.96978E+02 -0.96978E+02
168 0.10400 -0.92112E+02 -0.48961E+01 -0.48961E+01 -0.94657E+02 -0.94657E+02
169 0.10600 -0.89927E+02 -0.48164E+01 -0.48164E+01 -0.92427E+02 -0.92427E+02
170 0.10800 -0.87828E+02 -0.47384E+01 -0.47384E+01 -0.90283E+02 -0.90283E+02
171 0.11000 -0.85809E+02 -0.46621E+01 -0.46621E+01 -0.88221E+02 -0.88221E+02
172 0.11200 -0.83867E+02 -0.45874E+01 -0.45874E+01 -0.86236E+02 -0.86236E+02
173 0.11400 -0.81996E+02 -0.45144E+01 -0.45144E+01 -0.84324E+02 -0.84324E+02
174 0.11600 -0.80194E+02 -0.44430E+01 -0.44430E+01 -0.82481E+02 -0.82481E+02
175 0.11800 -0.78456E+02 -0.43732E+01 -0.43732E+01 -0.80703E+02 -0.80703E+02
176 0.12000 -0.76780E+02 -0.43049E+01 -0.43049E+01 -0.78987E+02 -0.78987E+02
177 0.12200 -0.75162E+02 -0.42382E+01 -0.42382E+01 -0.77331E+02 -0.77331E+02
178 0.12400 -0.73600E+02 -0.41730E+01 -0.41730E+01 -0.75731E+02 -0.75731E+02
179 0.12600 -0.72089E+02 -0.41092E+01 -0.41092E+01 -0.74185E+02 -0.74185E+02
180 0.12800 -0.70630E+02 -0.40469E+01 -0.40469E+01 -0.72689E+02 -0.72689E+02
181 0.13000 -0.69217E+02 -0.39861E+01 -0.39861E+01 -0.71242E+02 -0.71242E+02
182 0.13200 -0.67851E+02 -0.39266E+01 -0.39266E+01 -0.69842E+02 -0.69842E+02
183 0.13400 -0.66528E+02 -0.38685E+01 -0.38685E+01 -0.68486E+02 -0.68486E+02
184 0.13600 -0.65246E+02 -0.38118E+01 -0.38118E+01 -0.67172E+02 -0.67172E+02
185 0.13800 -0.64004E+02 -0.37563E+01 -0.37563E+01 -0.65898E+02 -0.65898E+02
186 0.14000 -0.62800E+02 -0.37027E+01 -0.37027E+01 -0.64664E+02 -0.64664E+02
187 0.14400 -0.60498E+02 -0.35986E+01 -0.35986E+01 -0.62303E+02 -0.62303E+02
188 0.14800 -0.58330E+02 -0.34985E+01 -0.34985E+01 -0.60079E+02 -0.60079E+02
189 0.15200 -0.56283E+02 -0.34037E+01 -0.34037E+01 -0.57980E+02 -0.57980E+02
190 0.15600 -0.54350E+02 -0.33131E+01 -0.33131E+01 -0.55996E+02 -0.55996E+02
191 0.16000 -0.52519E+02 -0.32267E+01 -0.32267E+01 -0.54118E+02 -0.54118E+02
192 0.16400 -0.50786E+02 -0.31442E+01 -0.31442E+01 -0.52339E+02 -0.52339E+02
193 0.16800 -0.49140E+02 -0.30654E+01 -0.30654E+01 -0.50651E+02 -0.50651E+02
194 0.17200 -0.47577E+02 -0.29900E+01 -0.29900E+01 -0.49048E+02 -0.49048E+02
195 0.17600 -0.46090E+02 -0.29178E+01 -0.29178E+01 -0.47523E+02 -0.47523E+02
196 0.18000 -0.44676E+02 -0.28487E+01 -0.28487E+01 -0.46072E+02 -0.46072E+02
197 0.18400 -0.43327E+02 -0.27823E+01 -0.27823E+01 -0.44689E+02 -0.44689E+02
198 0.18800 -0.42041E+02 -0.27188E+01 -0.27188E+01 -0.43370E+02 -0.43370E+02
199 0.19200 -0.40812E+02 -0.26578E+01 -0.26578E+01 -0.42111E+02 -0.42111E+02
200 0.19600 -0.39638E+02 -0.25995E+01 -0.25995E+01 -0.40908E+02 -0.40908E+02
201 0.20000 -0.38515E+02 -0.25437E+01 -0.25437E+01 -0.39758E+02 -0.39758E+02
202 0.20400 -0.37441E+02 -0.24906E+01 -0.24906E+01 -0.38657E+02 -0.38657E+02
203 0.20800 -0.36411E+02 -0.24402E+01 -0.24402E+01 -0.37603E+02 -0.37603E+02
204 0.21200 -0.35424E+02 -0.23927E+01 -0.23927E+01 -0.36594E+02 -0.36594E+02
205 0.21600 -0.34476E+02 -0.23481E+01 -0.23481E+01 -0.35626E+02 -0.35626E+02
206 0.22000 -0.33567E+02 -0.23066E+01 -0.23066E+01 -0.34697E+02 -0.34697E+02
207 0.22400 -0.32693E+02 -0.22684E+01 -0.22684E+01 -0.33807E+02 -0.33807E+02
208 0.22800 -0.31853E+02 -0.22336E+01 -0.22336E+01 -0.32952E+02 -0.32952E+02
209 0.23200 -0.31044E+02 -0.22023E+01 -0.22023E+01 -0.32130E+02 -0.32130E+02
210 0.23600 -0.30267E+02 -0.21745E+01 -0.21745E+01 -0.31341E+02 -0.31341E+02
211 0.24000 -0.29517E+02 -0.21503E+01 -0.21503E+01 -0.30583E+02 -0.30583E+02
212 0.24400 -0.28795E+02 -0.21295E+01 -0.21295E+01 -0.29853E+02 -0.29853E+02
213 0.24800 -0.28099E+02 -0.21120E+01 -0.21120E+01 -0.29151E+02 -0.29151E+02
214 0.25200 -0.27427E+02 -0.20977E+01 -0.20977E+01 -0.28476E+02 -0.28476E+02
215 0.25600 -0.26779E+02 -0.20862E+01 -0.20862E+01 -0.27825E+02 -0.27825E+02
216 0.26000 -0.26153E+02 -0.20772E+01 -0.20772E+01 -0.27199E+02 -0.27199E+02
217 0.26400 -0.25548E+02 -0.20703E+01 -0.20703E+01 -0.26594E+02 -0.26594E+02
218 0.26800 -0.24964E+02 -0.20653E+01 -0.20653E+01 -0.26011E+02 -0.26011E+02
219 0.27200 -0.24399E+02 -0.20618E+01 -0.20618E+01 -0.25448E+02 -0.25448E+02
220 0.27600 -0.23853E+02 -0.20594E+01 -0.20594E+01 -0.24904E+02 -0.24904E+02
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390 5.61200 -0.10116E+00 -0.74745E-01 -0.74745E-01 -0.10062E+00 -0.10062E+00
391 5.74000 -0.98065E-01 -0.71291E-01 -0.71291E-01 -0.96482E-01 -0.96482E-01
392 5.86800 -0.95170E-01 -0.68216E-01 -0.68216E-01 -0.92711E-01 -0.92711E-01
393 5.99600 -0.92443E-01 -0.65512E-01 -0.65512E-01 -0.89276E-01 -0.89276E-01
394 6.12400 -0.89883E-01 -0.63184E-01 -0.63184E-01 -0.86170E-01 -0.86170E-01
395 6.25200 -0.87463E-01 -0.61228E-01 -0.61228E-01 -0.83374E-01 -0.83374E-01
396 6.38000 -0.85182E-01 -0.59642E-01 -0.59642E-01 -0.80880E-01 -0.80880E-01
397 6.50800 -0.83019E-01 -0.58416E-01 -0.58416E-01 -0.78668E-01 -0.78668E-01
398 6.63600 -0.80972E-01 -0.57536E-01 -0.57536E-01 -0.76728E-01 -0.76728E-01
399 6.76400 -0.79026E-01 -0.56982E-01 -0.56982E-01 -0.75036E-01 -0.75036E-01
400 6.89200 -0.77178E-01 -0.56723E-01 -0.56723E-01 -0.73573E-01 -0.73573E-01
401 7.02000 -0.75417E-01 -0.56719E-01 -0.56719E-01 -0.72311E-01 -0.72311E-01
402 7.14800 -0.73740E-01 -0.56920E-01 -0.56920E-01 -0.71221E-01 -0.71221E-01
403 7.27600 -0.72138E-01 -0.57265E-01 -0.57265E-01 -0.70266E-01 -0.70266E-01
404 7.40400 -0.70608E-01 -0.57687E-01 -0.57687E-01 -0.69407E-01 -0.69407E-01
405 7.53200 -0.69144E-01 -0.58111E-01 -0.58111E-01 -0.68603E-01 -0.68603E-01
406 7.66000 -0.67742E-01 -0.58459E-01 -0.58459E-01 -0.67811E-01 -0.67811E-01
407 7.78800 -0.66397E-01 -0.58657E-01 -0.58657E-01 -0.66990E-01 -0.66990E-01
408 7.91600 -0.65107E-01 -0.58635E-01 -0.58635E-01 -0.66104E-01 -0.66104E-01
409 8.04400 -0.63867E-01 -0.58337E-01 -0.58337E-01 -0.65119E-01 -0.65119E-01
410 8.17200 -0.62676E-01 -0.57718E-01 -0.57718E-01 -0.64012E-01 -0.64012E-01
411 8.30000 -0.61529E-01 -0.56754E-01 -0.56754E-01 -0.62766E-01 -0.62766E-01
412 8.42800 -0.60424E-01 -0.55435E-01 -0.55435E-01 -0.61377E-01 -0.61377E-01
413 8.55600 -0.59359E-01 -0.53772E-01 -0.53772E-01 -0.59846E-01 -0.59846E-01
414 8.68400 -0.58332E-01 -0.51790E-01 -0.51790E-01 -0.58185E-01 -0.58185E-01
415 8.81200 -0.57341E-01 -0.49529E-01 -0.49529E-01 -0.56411E-01 -0.56411E-01
416 8.94000 -0.56383E-01 -0.47038E-01 -0.47038E-01 -0.54548E-01 -0.54548E-01
417 9.06800 -0.55457E-01 -0.44369E-01 -0.44369E-01 -0.52620E-01 -0.52620E-01
418 9.19600 -0.54562E-01 -0.41581E-01 -0.41581E-01 -0.50655E-01 -0.50655E-01
419 9.32400 -0.53695E-01 -0.38728E-01 -0.38728E-01 -0.48679E-01 -0.48679E-01
420 9.45200 -0.52856E-01 -0.35862E-01 -0.35862E-01 -0.46717E-01 -0.46717E-01
421 9.58000 -0.52042E-01 -0.33028E-01 -0.33028E-01 -0.44790E-01 -0.44790E-01
422 9.70800 -0.51254E-01 -0.30266E-01 -0.30266E-01 -0.42917E-01 -0.42917E-01
423 9.83600 -0.50489E-01 -0.27608E-01 -0.27608E-01 -0.41113E-01 -0.41113E-01
424 9.96400 -0.49746E-01 -0.25075E-01 -0.25075E-01 -0.39388E-01 -0.39388E-01
425 10.09200 -0.49025E-01 -0.22687E-01 -0.22687E-01 -0.37750E-01 -0.37750E-01
426 10.22000 -0.48325E-01 -0.20526E-01 -0.20526E-01 -0.36241E-01 -0.36241E-01
427 10.47600 -0.46982E-01 -0.16523E-01 -0.16523E-01 -0.33423E-01 -0.33423E-01
428 10.73200 -0.45712E-01 -0.13072E-01 -0.13072E-01 -0.30931E-01 -0.30931E-01
429 10.98800 -0.44508E-01 -0.10367E-01 -0.10367E-01 -0.28859E-01 -0.28859E-01
430 11.24400 -0.43365E-01 -0.81480E-02 -0.81480E-02 -0.27071E-01 -0.27071E-01
431 11.50000 -0.42278E-01 -0.63810E-02 -0.63810E-02 -0.25547E-01 -0.25547E-01
432 11.75600 -0.41244E-01 -0.49785E-02 -0.49785E-02 -0.24241E-01 -0.24241E-01
433 12.01200 -0.40258E-01 -0.38752E-02 -0.38752E-02 -0.23116E-01 -0.23116E-01
434 12.26800 -0.39317E-01 -0.30111E-02 -0.30111E-02 -0.22140E-01 -0.22140E-01
435 12.52400 -0.38418E-01 -0.23370E-02 -0.23370E-02 -0.21287E-01 -0.21287E-01
436 12.78000 -0.37559E-01 -0.18126E-02 -0.18126E-02 -0.20534E-01 -0.20534E-01
437 13.03600 -0.36735E-01 -0.14055E-02 -0.14055E-02 -0.19863E-01 -0.19863E-01
438 13.29200 -0.35947E-01 -0.10897E-02 -0.10897E-02 -0.19259E-01 -0.19259E-01
439 13.54800 -0.35190E-01 -0.84505E-03 -0.84505E-03 -0.18711E-01 -0.18711E-01
440 13.80400 -0.34463E-01 -0.65552E-03 -0.65552E-03 -0.18209E-01 -0.18209E-01
441 14.06000 -0.33765E-01 -0.50871E-03 -0.50871E-03 -0.17746E-01 -0.17746E-01
442 14.31600 -0.33093E-01 -0.39498E-03 -0.39498E-03 -0.17316E-01 -0.17316E-01
443 14.57200 -0.32446E-01 -0.30685E-03 -0.30685E-03 -0.16915E-01 -0.16915E-01
444 14.82800 -0.31824E-01 -0.23853E-03 -0.23853E-03 -0.16538E-01 -0.16538E-01
445 15.08400 -0.31223E-01 -0.18554E-03 -0.18554E-03 -0.16181E-01 -0.16181E-01
446 15.34000 -0.30644E-01 -0.14441E-03 -0.14441E-03 -0.15844E-01 -0.15844E-01
447 15.59600 -0.30085E-01 -0.11247E-03 -0.11247E-03 -0.15523E-01 -0.15523E-01
448 15.85200 -0.29545E-01 -0.87651E-04 -0.87651E-04 -0.15217E-01 -0.15217E-01
449 16.10800 -0.29024E-01 -0.68351E-04 -0.68351E-04 -0.14925E-01 -0.14925E-01
450 16.36400 -0.28519E-01 -0.53333E-04 -0.53333E-04 -0.14645E-01 -0.14645E-01
451 16.62000 -0.28031E-01 -0.41639E-04 -0.41639E-04 -0.14375E-01 -0.14375E-01
452 16.87600 -0.27558E-01 -0.32528E-04 -0.32528E-04 -0.14117E-01 -0.14117E-01
453 17.13200 -0.27100E-01 -0.25424E-04 -0.25424E-04 -0.13867E-01 -0.13867E-01
454 17.38800 -0.26656E-01 -0.19882E-04 -0.19882E-04 -0.13627E-01 -0.13627E-01
455 17.64400 -0.26226E-01 -0.15556E-04 -0.15556E-04 -0.13395E-01 -0.13395E-01
456 17.90000 -0.25808E-01 -0.12176E-04 -0.12176E-04 -0.13171E-01 -0.13171E-01
457 18.15600 -0.25403E-01 -0.95354E-05 -0.95354E-05 -0.12954E-01 -0.12954E-01
458 18.41200 -0.25009E-01 -0.74700E-05 -0.74700E-05 -0.12744E-01 -0.12744E-01
459 18.66800 -0.24627E-01 -0.58546E-05 -0.58546E-05 -0.12541E-01 -0.12541E-01
460 18.92400 -0.24255E-01 -0.45881E-05 -0.45881E-05 -0.12344E-01 -0.12344E-01
461 19.18000 -0.23894E-01 -0.36023E-05 -0.36023E-05 -0.12153E-01 -0.12153E-01
462 19.43600 -0.23543E-01 -0.28114E-05 -0.28114E-05 -0.11967E-01 -0.11967E-01
463 19.69200 -0.23201E-01 -0.22450E-05 -0.22450E-05 -0.11787E-01 -0.11787E-01
464 19.94800 -0.22868E-01 -0.16590E-05 -0.16590E-05 -0.11612E-01 -0.11612E-01
465 20.20400 -0.22544E-01 -0.15366E-05 -0.15366E-05 -0.11442E-01 -0.11442E-01
466 20.46000 -0.22228E-01 -0.13842E-05 -0.13842E-05 -0.11277E-01 -0.11277E-01
467
468
469
470 ********************* iteration: 2 ***********************
471
472 l = 0, 5 bound states
473 l = 1, 3 bound states
474 l = 2, 1 bound states
475 l = 0, 5 bound states
476 l = 1, 3 bound states
477 l = 2, 1 bound states
478
479
480 bound states
481
482 100 energy: -54.47671 iteration loops: 6
483 200 energy: -4.17535 iteration loops: 11
484 300 energy: -0.29422 iteration loops: 12
485 210 energy: -2.79007 iteration loops: 8
486 310 energy: -0.11055 iteration loops: 9
487 100 energy: -54.47671 iteration loops: 6
488 200 energy: -4.17535 iteration loops: 11
489 300 energy: -0.29422 iteration loops: 12
490 210 energy: -2.79007 iteration loops: 8
491
492 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
493 induced moment: 1.00000
494
495 energy terms
496 energy eigenvalue sum: -0.134744E+03
497 kin: 0.187132E+03 0.186409E+03 coul: -0.468433E+03 exc: -0.184789E+02
498
499 total energy: -0.2481140E+03
500 valence energy: -0.2422917E+03
501
502
503
504 ********************* iteration: 3 ***********************
505
506 l = 0, 5 bound states
507 l = 1, 3 bound states
508 l = 2, 1 bound states
509 l = 0, 5 bound states
510 l = 1, 3 bound states
511 l = 2, 1 bound states
512
513
514 bound states
515
516 100 energy: -55.36892 iteration loops: 5
517 200 energy: -4.29777 iteration loops: 5
518 300 energy: -0.36089 iteration loops: 7
519 210 energy: -2.91215 iteration loops: 6
520 310 energy: -0.16411 iteration loops: 8
521 100 energy: -55.36808 iteration loops: 5
522 200 energy: -4.29667 iteration loops: 5
523 300 energy: -0.34758 iteration loops: 7
524 210 energy: -2.91076 iteration loops: 6
525
526 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
527 induced moment: 1.00000
528
529 energy terms
530 energy eigenvalue sum: -0.137673E+03
531 kin: 0.190704E+03 0.189800E+03 coul: -0.470290E+03 exc: -0.186975E+02
532
533 total energy: -0.2461560E+03
534 valence energy: -0.2469787E+03
535
536
537
538 ********************* iteration: 4 ***********************
539
540 l = 0, 5 bound states
541 l = 1, 3 bound states
542 l = 2, 1 bound states
543 l = 0, 4 bound states
544 l = 1, 3 bound states
545
546
547 bound states
548
549 100 energy: -55.55097 iteration loops: 4
550 200 energy: -4.20776 iteration loops: 4
551 300 energy: -0.35526 iteration loops: 7
552 210 energy: -2.81804 iteration loops: 5
553 310 energy: -0.15966 iteration loops: 6
554 100 energy: -55.54955 iteration loops: 4
555 200 energy: -4.20596 iteration loops: 4
556 300 energy: -0.33342 iteration loops: 6
557 210 energy: -2.81575 iteration loops: 5
558
559 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
560 induced moment: 1.00000
561
562 energy terms
563 energy eigenvalue sum: -0.137264E+03
564 kin: 0.190734E+03 0.189832E+03 coul: -0.468741E+03 exc: -0.186828E+02
565
566 total energy: -0.2441225E+03
567 valence energy: -0.2463262E+03
568
569
570
571 ********************* iteration: 5 ***********************
572
573 l = 0, 4 bound states
574 l = 1, 3 bound states
575 l = 0, 4 bound states
576 l = 1, 2 bound states
577
578
579 bound states
580
581 100 energy: -55.51177 iteration loops: 4
582 200 energy: -4.09189 iteration loops: 5
583 300 energy: -0.33274 iteration loops: 6
584 210 energy: -2.69809 iteration loops: 6
585 310 energy: -0.14172 iteration loops: 8
586 100 energy: -55.51008 iteration loops: 4
587 200 energy: -4.08978 iteration loops: 5
588 300 energy: -0.30655 iteration loops: 5
589 210 energy: -2.69538 iteration loops: 6
590
591 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
592 induced moment: 1.00000
593
594 energy terms
595 energy eigenvalue sum: -0.136165E+03
596 kin: 0.189870E+03 0.189016E+03 coul: -0.466985E+03 exc: -0.186108E+02
597
598 total energy: -0.2428752E+03
599 valence energy: -0.2445257E+03
600
601
602
603 ********************* iteration: 6 ***********************
604
605 l = 0, 4 bound states
606 l = 1, 3 bound states
607 l = 0, 4 bound states
608 l = 1, 2 bound states
609
610
611 bound states
612
613 100 energy: -55.45132 iteration loops: 4
614 200 energy: -4.01239 iteration loops: 4
615 300 energy: -0.31424 iteration loops: 5
616 210 energy: -2.61641 iteration loops: 5
617 310 energy: -0.12716 iteration loops: 9
618 100 energy: -55.44954 iteration loops: 4
619 200 energy: -4.01021 iteration loops: 4
620 300 energy: -0.28628 iteration loops: 5
621 210 energy: -2.61358 iteration loops: 5
622
623 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
624 induced moment: 1.00000
625
626 energy terms
627 energy eigenvalue sum: -0.135341E+03
628 kin: 0.189155E+03 0.188346E+03 coul: -0.465936E+03 exc: -0.185527E+02
629
630 total energy: -0.2423289E+03
631 valence energy: -0.2431501E+03
632
633
634
635 ********************* iteration: 7 ***********************
636
637 l = 0, 4 bound states
638 l = 1, 3 bound states
639 l = 0, 4 bound states
640 l = 1, 2 bound states
641
642
643 bound states
644
645 100 energy: -55.42092 iteration loops: 3
646 200 energy: -3.97283 iteration loops: 5
647 300 energy: -0.30360 iteration loops: 5
648 210 energy: -2.57639 iteration loops: 5
649 310 energy: -0.11875 iteration loops: 5
650 100 energy: -55.41915 iteration loops: 3
651 200 energy: -3.97066 iteration loops: 5
652 300 energy: -0.27518 iteration loops: 5
653 210 energy: -2.57357 iteration loops: 5
654
655 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
656 induced moment: 1.00000
657
658 energy terms
659 energy eigenvalue sum: -0.134931E+03
660 kin: 0.188797E+03 0.188014E+03 coul: -0.465552E+03 exc: -0.185233E+02
661
662 total energy: -0.2421949E+03
663 valence energy: -0.2424598E+03
664
665
666
667 ********************* iteration: 8 ***********************
668
669 l = 0, 4 bound states
670 l = 1, 2 bound states
671 l = 0, 4 bound states
672 l = 1, 2 bound states
673
674
675 bound states
676
677 100 energy: -55.41596 iteration loops: 3
678 200 energy: -3.95882 iteration loops: 5
679 300 energy: -0.29885 iteration loops: 5
680 210 energy: -2.56284 iteration loops: 4
681 310 energy: -0.11484 iteration loops: 5
682 100 energy: -55.41421 iteration loops: 3
683 200 energy: -3.95669 iteration loops: 5
684 300 energy: -0.27046 iteration loops: 5
685 210 energy: -2.56007 iteration loops: 4
686
687 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
688 induced moment: 1.00000
689
690 energy terms
691 energy eigenvalue sum: -0.134799E+03
692 kin: 0.188694E+03 0.187922E+03 coul: -0.465531E+03 exc: -0.185148E+02
693
694 total energy: -0.2422287E+03
695 valence energy: -0.2422434E+03
696
697
698
699 ********************* iteration: 9 ***********************
700
701 l = 0, 4 bound states
702 l = 1, 2 bound states
703 l = 0, 4 bound states
704 l = 1, 2 bound states
705
706
707 bound states
708
709 100 energy: -55.42156 iteration loops: 4
710 200 energy: -3.95653 iteration loops: 4
711 300 energy: -0.29725 iteration loops: 5
712 210 energy: -2.56125 iteration loops: 4
713 310 energy: -0.11332 iteration loops: 5
714 100 energy: -55.41983 iteration loops: 4
715 200 energy: -3.95443 iteration loops: 4
716 300 energy: -0.26899 iteration loops: 5
717 210 energy: -2.55852 iteration loops: 4
718
719 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
720 induced moment: 1.00000
721
722 energy terms
723 energy eigenvalue sum: -0.134791E+03
724 kin: 0.188705E+03 0.187936E+03 coul: -0.465626E+03 exc: -0.185158E+02
725
726 total energy: -0.2422928E+03
727 valence energy: -0.2422437E+03
728
729
730
731 ********************* iteration: 10 ***********************
732
733 l = 0, 4 bound states
734 l = 1, 2 bound states
735 l = 0, 4 bound states
736 l = 1, 2 bound states
737
738
739 bound states
740
741 100 energy: -55.42793 iteration loops: 4
742 200 energy: -3.95770 iteration loops: 4
743 300 energy: -0.29690 iteration loops: 4
744 210 energy: -2.56301 iteration loops: 4
745 310 energy: -0.11279 iteration loops: 5
746 100 energy: -55.42622 iteration loops: 4
747 200 energy: -3.95562 iteration loops: 4
748 300 energy: -0.26872 iteration loops: 4
749 210 energy: -2.56031 iteration loops: 4
750
751 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
752 induced moment: 1.00000
753
754 energy terms
755 energy eigenvalue sum: -0.134816E+03
756 kin: 0.188741E+03 0.187972E+03 coul: -0.465715E+03 exc: -0.185191E+02
757
758 total energy: -0.2423368E+03
759 valence energy: -0.2422989E+03
760
761
762
763 ********************* iteration: 11 ***********************
764
765 l = 0, 4 bound states
766 l = 1, 2 bound states
767 l = 0, 4 bound states
768 l = 1, 2 bound states
769
770
771 bound states
772
773 100 energy: -55.43163 iteration loops: 3
774 200 energy: -3.95890 iteration loops: 4
775 300 energy: -0.29685 iteration loops: 4
776 210 energy: -2.56458 iteration loops: 3
777 310 energy: -0.11256 iteration loops: 5
778 100 energy: -55.42992 iteration loops: 3
779 200 energy: -3.95682 iteration loops: 4
780 300 energy: -0.26871 iteration loops: 4
781 210 energy: -2.56189 iteration loops: 3
782
783 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
784 induced moment: 1.00000
785
786 energy terms
787 energy eigenvalue sum: -0.134835E+03
788 kin: 0.188768E+03 0.187998E+03 coul: -0.465764E+03 exc: -0.185217E+02
789
790 total energy: -0.2423554E+03
791 valence energy: -0.2423421E+03
792
793
794
795 ********************* iteration: 12 ***********************
796
797 l = 0, 4 bound states
798 l = 1, 2 bound states
799 l = 0, 4 bound states
800 l = 1, 2 bound states
801
802
803 bound states
804
805 100 energy: -55.43277 iteration loops: 3
806 200 energy: -3.95934 iteration loops: 4
807 300 energy: -0.29679 iteration loops: 4
808 210 energy: -2.56521 iteration loops: 3
809 310 energy: -0.11238 iteration loops: 5
810 100 energy: -55.43107 iteration loops: 3
811 200 energy: -3.95727 iteration loops: 4
812 300 energy: -0.26864 iteration loops: 4
813 210 energy: -2.56252 iteration loops: 3
814
815 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
816 induced moment: 1.00000
817
818 energy terms
819 energy eigenvalue sum: -0.134841E+03
820 kin: 0.188779E+03 0.188008E+03 coul: -0.465781E+03 exc: -0.185229E+02
821
822 total energy: -0.2423586E+03
823 valence energy: -0.2423610E+03
824
825
826
827 ********************* iteration: 13 ***********************
828
829 l = 0, 4 bound states
830 l = 1, 2 bound states
831 l = 0, 4 bound states
832 l = 1, 2 bound states
833
834
835 bound states
836
837 100 energy: -55.43252 iteration loops: 3
838 200 energy: -3.95924 iteration loops: 3
839 300 energy: -0.29667 iteration loops: 4
840 210 energy: -2.56520 iteration loops: 3
841 310 energy: -0.11222 iteration loops: 4
842 100 energy: -55.43081 iteration loops: 3
843 200 energy: -3.95717 iteration loops: 3
844 300 energy: -0.26851 iteration loops: 4
845 210 energy: -2.56251 iteration loops: 3
846
847 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
848 induced moment: 1.00000
849
850 energy terms
851 energy eigenvalue sum: -0.134840E+03
852 kin: 0.188780E+03 0.188009E+03 coul: -0.465781E+03 exc: -0.185232E+02
853
854 total energy: -0.2423557E+03
855 valence energy: -0.2423635E+03
856
857
858
859 ********************* iteration: 14 ***********************
860
861 l = 0, 4 bound states
862 l = 1, 2 bound states
863 l = 0, 4 bound states
864 l = 1, 2 bound states
865
866
867 bound states
868
869 100 energy: -55.43184 iteration loops: 4
870 200 energy: -3.95896 iteration loops: 4
871 300 energy: -0.29655 iteration loops: 4
872 210 energy: -2.56494 iteration loops: 3
873 310 energy: -0.11208 iteration loops: 4
874 100 energy: -55.43013 iteration loops: 4
875 200 energy: -3.95688 iteration loops: 4
876 300 energy: -0.26838 iteration loops: 4
877 210 energy: -2.56225 iteration loops: 3
878
879 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
880 induced moment: 1.00000
881
882 energy terms
883 energy eigenvalue sum: -0.134836E+03
884 kin: 0.188777E+03 0.188007E+03 coul: -0.465777E+03 exc: -0.185231E+02
885
886 total energy: -0.2423522E+03
887 valence energy: -0.2423593E+03
888
889
890
891 ********************* iteration: 15 ***********************
892
893 l = 0, 4 bound states
894 l = 1, 2 bound states
895 l = 0, 4 bound states
896 l = 1, 2 bound states
897
898
899 bound states
900
901 100 energy: -55.43124 iteration loops: 3
902 200 energy: -3.95870 iteration loops: 4
903 300 energy: -0.29644 iteration loops: 4
904 210 energy: -2.56469 iteration loops: 3
905 310 energy: -0.11199 iteration loops: 4
906 100 energy: -55.42953 iteration loops: 3
907 200 energy: -3.95663 iteration loops: 4
908 300 energy: -0.26827 iteration loops: 4
909 210 energy: -2.56199 iteration loops: 3
910
911 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
912 induced moment: 1.00000
913
914 energy terms
915 energy eigenvalue sum: -0.134833E+03
916 kin: 0.188774E+03 0.188004E+03 coul: -0.465772E+03 exc: -0.185230E+02
917
918 total energy: -0.2423499E+03
919 valence energy: -0.2423544E+03
920
921
922
923 ********************* iteration: 16 ***********************
924
925 l = 0, 4 bound states
926 l = 1, 2 bound states
927 l = 0, 4 bound states
928 l = 1, 2 bound states
929
930
931 bound states
932
933 100 energy: -55.43086 iteration loops: 3
934 200 energy: -3.95854 iteration loops: 3
935 300 energy: -0.29638 iteration loops: 4
936 210 energy: -2.56452 iteration loops: 3
937 310 energy: -0.11193 iteration loops: 4
938 100 energy: -55.42915 iteration loops: 3
939 200 energy: -3.95646 iteration loops: 3
940 300 energy: -0.26820 iteration loops: 4
941 210 energy: -2.56183 iteration loops: 3
942
943 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
944 induced moment: 1.00000
945
946 energy terms
947 energy eigenvalue sum: -0.134831E+03
948 kin: 0.188772E+03 0.188002E+03 coul: -0.465769E+03 exc: -0.185228E+02
949
950 total energy: -0.2423489E+03
951 valence energy: -0.2423511E+03
952
953
954
955 ********************* iteration: 17 ***********************
956
957 l = 0, 4 bound states
958 l = 1, 2 bound states
959 l = 0, 4 bound states
960 l = 1, 2 bound states
961
962
963 bound states
964
965 100 energy: -55.43068 iteration loops: 2
966 200 energy: -3.95846 iteration loops: 3
967 300 energy: -0.29634 iteration loops: 4
968 210 energy: -2.56445 iteration loops: 3
969 310 energy: -0.11190 iteration loops: 4
970 100 energy: -55.42897 iteration loops: 2
971 200 energy: -3.95639 iteration loops: 3
972 300 energy: -0.26817 iteration loops: 4
973 210 energy: -2.56176 iteration loops: 3
974
975 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
976 induced moment: 1.00000
977
978 energy terms
979 energy eigenvalue sum: -0.134830E+03
980 kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02
981
982 total energy: -0.2423487E+03
983 valence energy: -0.2423495E+03
984
985
986
987 ********************* iteration: 18 ***********************
988
989 l = 0, 4 bound states
990 l = 1, 2 bound states
991 l = 0, 4 bound states
992 l = 1, 2 bound states
993
994
995 bound states
996
997 100 energy: -55.43062 iteration loops: 2
998 200 energy: -3.95843 iteration loops: 3
999 300 energy: -0.29633 iteration loops: 4
1000 210 energy: -2.56442 iteration loops: 3
1001 310 energy: -0.11188 iteration loops: 4
1002 100 energy: -55.42891 iteration loops: 2
1003 200 energy: -3.95636 iteration loops: 3
1004 300 energy: -0.26815 iteration loops: 4
1005 210 energy: -2.56173 iteration loops: 3
1006
1007 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
1008 induced moment: 1.00000
1009
1010 energy terms
1011 energy eigenvalue sum: -0.134829E+03
1012 kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02
1013
1014 total energy: -0.2423488E+03
1015 valence energy: -0.2423489E+03
1016
1017
1018
1019 ********************* iteration: 19 ***********************
1020
1021 l = 0, 4 bound states
1022 l = 1, 2 bound states
1023 l = 0, 4 bound states
1024 l = 1, 2 bound states
1025
1026
1027 bound states
1028
1029 100 energy: -55.43060 iteration loops: 2
1030 200 energy: -3.95843 iteration loops: 3
1031 300 energy: -0.29632 iteration loops: 3
1032 210 energy: -2.56442 iteration loops: 3
1033 310 energy: -0.11188 iteration loops: 4
1034 100 energy: -55.42889 iteration loops: 2
1035 200 energy: -3.95636 iteration loops: 3
1036 300 energy: -0.26814 iteration loops: 3
1037 210 energy: -2.56173 iteration loops: 3
1038
1039 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
1040 induced moment: 1.00000
1041
1042 energy terms
1043 energy eigenvalue sum: -0.134829E+03
1044 kin: 0.188771E+03 0.188001E+03 coul: -0.465769E+03 exc: -0.185228E+02
1045
1046 total energy: -0.2423489E+03
1047 valence energy: -0.2423488E+03
1048
1049
1050
1051 ********************* iteration: 20 ***********************
1052
1053 l = 0, 4 bound states
1054 l = 1, 2 bound states
1055 l = 0, 4 bound states
1056 l = 1, 2 bound states
1057
1058
1059 bound states
1060
1061 100 energy: -55.43060 iteration loops: 2
1062 200 energy: -3.95844 iteration loops: 3
1063 300 energy: -0.29632 iteration loops: 3
1064 210 energy: -2.56443 iteration loops: 3
1065 310 energy: -0.11188 iteration loops: 3
1066 100 energy: -55.42889 iteration loops: 2
1067 200 energy: -3.95636 iteration loops: 3
1068 300 energy: -0.26814 iteration loops: 3
1069 210 energy: -2.56174 iteration loops: 3
1070
1071 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
1072 induced moment: 1.00000
1073
1074 energy terms
1075 energy eigenvalue sum: -0.134829E+03
1076 kin: 0.188771E+03 0.188000E+03 coul: -0.465768E+03 exc: -0.185228E+02
1077
1078 total energy: -0.2423490E+03
1079 valence energy: -0.2423489E+03
1080
1081
1082
1083 ********************* iteration: 21 ***********************
1084
1085 l = 0, 4 bound states
1086 l = 1, 2 bound states
1087 l = 0, 4 bound states
1088 l = 1, 2 bound states
1089
1090
1091 bound states
1092
1093 100 energy: -55.43061 iteration loops: 7
1094 200 energy: -3.95844 iteration loops: 3
1095 300 energy: -0.29632 iteration loops: 3
1096 210 energy: -2.56443 iteration loops: 3
1097 310 energy: -0.11188 iteration loops: 3
1098 100 energy: -55.42890 iteration loops: 2
1099 200 energy: -3.95637 iteration loops: 3
1100 300 energy: -0.26814 iteration loops: 3
1101 210 energy: -2.56174 iteration loops: 3
1102
1103 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
1104 induced moment: 1.00000
1105
1106 energy terms
1107 energy eigenvalue sum: -0.134829E+03
1108 kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02
1109
1110 total energy: -0.2423491E+03
1111 valence energy: -0.2423490E+03
1112
1113
1114
1115 ********************* iteration: 22 ***********************
1116
1117 l = 0, 4 bound states
1118 l = 1, 2 bound states
1119 l = 0, 4 bound states
1120 l = 1, 2 bound states
1121
1122
1123 bound states
1124
1125 100 energy: -55.43061 iteration loops: 2
1126 200 energy: -3.95844 iteration loops: 3
1127 300 energy: -0.29632 iteration loops: 3
1128 210 energy: -2.56444 iteration loops: 3
1129 310 energy: -0.11188 iteration loops: 3
1130 100 energy: -55.42890 iteration loops: 2
1131 200 energy: -3.95637 iteration loops: 3
1132 300 energy: -0.26815 iteration loops: 3
1133 210 energy: -2.56174 iteration loops: 3
1134
1135 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
1136 induced moment: 1.00000
1137
1138 energy terms
1139 energy eigenvalue sum: -0.134829E+03
1140 kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02
1141
1142 total energy: -0.2423491E+03
1143 valence energy: -0.2423491E+03
1144
1145
1146
1147 ********************* iteration: 23 ***********************
1148
1149 l = 0, 4 bound states
1150 l = 1, 2 bound states
1151 l = 0, 4 bound states
1152 l = 1, 2 bound states
1153
1154
1155 bound states
1156
1157 100 energy: -55.43061 iteration loops: 2
1158 200 energy: -3.95844 iteration loops: 3
1159 300 energy: -0.29632 iteration loops: 3
1160 210 energy: -2.56444 iteration loops: 3
1161 310 energy: -0.11188 iteration loops: 3
1162 100 energy: -55.42890 iteration loops: 2
1163 200 energy: -3.95637 iteration loops: 3
1164 300 energy: -0.26815 iteration loops: 3
1165 210 energy: -2.56174 iteration loops: 3
1166
1167 integr charges: total 13.0000001 valence: 13.0000001 0.0000000
1168 induced moment: 1.00000
1169
1170 energy terms
1171 energy eigenvalue sum: -0.134829E+03
1172 kin: 0.188771E+03 0.188000E+03 coul: -0.465769E+03 exc: -0.185228E+02
1173
1174 total energy: -0.2423491E+03
1175 valence energy: -0.2423491E+03
generated by cgit v1.2.3 (git 2.39.1) at 2026-09-20 16:09:02 +0000