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linminhtoo/gist:512b5953a15dfde0c663ca112a3c233c Secret

Created March 30, 2023 06:17
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frag3_nonconverged_GFN1xTB_29Mar23_logs
Raw
gistfile1.txt
```
frag_idx: 3
num atoms in frag: 39
------------------------------------------------------------
cycle total energy energy error density error
------------------------------------------------------------
1 -68.18039694515 -6.8838183E+01 6.6022623E-01
2 -69.15844398118 -9.7804704E-01 3.5032182E-01
3 -68.27605698345 8.8238700E-01 2.3559514E-01
4 -69.01650037592 -7.4044339E-01 1.4200673E-01
5 -69.12258635242 -1.0608598E-01 7.7705404E-02
6 -69.16150703680 -3.8920684E-02 5.2923871E-02
7 -69.17968278957 -1.8175753E-02 3.4179448E-02
8 -69.18562405413 -5.9412646E-03 2.5219726E-02
9 -68.22307873018 9.6254532E-01 1.7907362E-01
10 -68.30102040159 -7.7941671E-02 1.6308187E-01
11 -68.31497892276 -1.3958521E-02 1.5876303E-01
12 -68.34597488452 -3.0995962E-02 1.5401578E-01
13 -69.18404220368 -8.3806732E-01 2.7330153E-02
14 -69.18405775431 -1.5550628E-05 2.7312723E-02
15 -69.18331246331 7.4529100E-04 2.8530643E-02
16 -69.18281095299 5.0151031E-04 2.9322776E-02
17 -69.18311531600 -3.0436300E-04 2.8861968E-02
18 -69.20617804630 -2.3062730E-02 7.3275035E-03
19 -69.18477889381 2.1399152E-02 2.6218621E-02
20 -68.80016745933 3.8461143E-01 1.0497069E-01
21 -69.17835709888 -3.7818964E-01 3.5498847E-02
22 -69.18262237481 -4.2652759E-03 2.9617834E-02
23 -69.18466963745 -2.0472626E-03 2.6389497E-02
24 -69.20808286642 -2.3413229E-02 1.4796183E-03
25 -69.18554264692 2.2540219E-02 2.5335544E-02
26 -68.58986058856 5.9568206E-01 1.2960969E-01
27 -69.17637205939 -5.8651147E-01 3.7966632E-02
28 -69.18185084448 -5.4787851E-03 3.0793329E-02
29 -69.18439773429 -2.5468898E-03 2.6816351E-02
30 -69.20219853555 -1.7800801E-02 1.2582729E-02
31 -69.20757440063 -5.3758651E-03 3.9025517E-03
32 -69.20113320731 6.4411933E-03 1.3680265E-02
33 -68.69748741386 5.0364579E-01 1.1761269E-01
34 -69.17675027260 -4.7926286E-01 3.7539799E-02
35 -69.18228845884 -5.5381862E-03 3.0144340E-02
36 -69.18525701550 -2.9685567E-03 2.5628118E-02
37 -69.02653458699 1.5872243E-01 6.9798064E-02
38 -69.17880068917 -1.5226610E-01 3.4979789E-02
39 -69.18403710776 -5.2364186E-03 2.7393260E-02
40 -69.20810419949 -2.4067092E-02 1.1872092E-03
41 -69.18572030031 2.2383899E-02 2.5175932E-02
42 -68.43373062393 7.5198968E-01 1.4544874E-01
43 -69.17251601897 -7.3878540E-01 4.2391845E-02
44 -69.17969537358 -7.1793546E-03 3.3847773E-02
45 -69.18352495981 -3.8295862E-03 2.8235607E-02
46 -69.19177209055 -8.2471307E-03 2.1036998E-02
47 -68.76863880562 4.2313328E-01 1.0900269E-01
48 -69.17243215486 -4.0379335E-01 4.2486217E-02
49 -69.18125652338 -8.8243685E-03 3.1682874E-02
50 -69.18479041676 -3.5338934E-03 2.6213722E-02
51 -68.91550478169 2.6928564E-01 8.8758538E-02
52 -69.17367559251 -2.5817081E-01 4.1135410E-02
53 -69.18233450831 -8.6589158E-03 3.0093358E-02
54 -69.18755792995 -5.2234216E-03 2.3808370E-02
55 -68.50593677891 6.8162115E-01 1.3831083E-01
56 -69.16474524909 -6.5880847E-01 5.0098480E-02
57 -69.17811200011 -1.3366751E-02 3.5944244E-02
58 -69.18317516482 -5.0631647E-03 2.8798867E-02
59 -69.19576628281 -1.2591118E-02 1.8221220E-02
60 -68.90122866328 2.9453762E-01 9.0918865E-02
61 -69.17165167783 -2.7042301E-01 4.3337091E-02
62 -69.18223553113 -1.0583853E-02 3.0245734E-02
63 -69.18928722747 -7.0516963E-03 2.2669312E-02
64 -68.44664082474 7.4264640E-01 1.4419293E-01
65 -69.16051316767 -7.1387234E-01 5.3851041E-02
66 -69.17764297873 -1.7129811E-02 3.6543420E-02
67 -69.18298550871 -5.3425300E-03 2.9099035E-02
68 -69.19335852131 -1.0373013E-02 1.9955884E-02
69 -68.63924516664 5.5411335E-01 1.2424215E-01
70 -69.16279612881 -5.2355096E-01 5.1871241E-02
71 -69.17933748191 -1.6541353E-02 3.4354654E-02
72 -69.18402367047 -4.6861886E-03 2.7429119E-02
73 -69.12399812865 6.0025542E-02 4.7434132E-02
74 -69.17744310881 -5.3444980E-02 3.6741287E-02
75 -69.18482834910 -7.3852403E-03 2.6156562E-02
76 -68.43742538042 7.4740297E-01 1.4509600E-01
77 -69.15726694451 -7.1984156E-01 5.6568182E-02
78 -69.17750103190 -2.0234087E-02 3.6724262E-02
79 -69.18304422771 -5.5431958E-03 2.9007044E-02
80 -69.19618412192 -1.3139894E-02 1.7905951E-02
81 -68.87094510585 3.2523902E-01 9.5343314E-02
82 -69.16822485222 -2.9727975E-01 4.6836510E-02
83 -69.18174609936 -1.3521247E-02 3.0977847E-02
84 -69.18826029864 -6.5141993E-03 2.3340852E-02
85 -68.39226588899 7.9599441E-01 1.4945979E-01
86 -69.15450428934 -7.6223840E-01 5.8784601E-02
87 -69.17707670974 -2.2572420E-02 3.7254681E-02
88 -69.18284764120 -5.7709315E-03 2.9315637E-02
89 -69.19365641496 -1.0808774E-02 1.9748520E-02
90 -68.60096324659 5.9269317E-01 1.2842737E-01
91 -69.15872872773 -5.5776548E-01 5.5375978E-02
92 -69.17879665119 -2.0067923E-02 3.5071742E-02
93 -69.18390883227 -5.1121811E-03 2.7616596E-02
94 -69.10143081672 8.2478016E-02 5.3439244E-02
95 -69.17548363920 -7.4052822E-02 3.9110064E-02
96 -69.18432915415 -8.8455150E-03 2.6921152E-02
97 -68.47037955670 7.1394960E-01 1.4186911E-01
98 -69.15425900507 -6.8387945E-01 5.8981082E-02
99 -69.17744626119 -2.3187256E-02 3.6796049E-02
100 -69.18318155824 -5.7352970E-03 2.8789458E-02
101 -69.20536288983 -2.2181332E-02 8.5978851E-03
102 -69.19074327293 1.4619617E-02 2.1721120E-02
103 -68.33803827476 8.5270500E-01 1.5480819E-01
104 -69.15285312577 -8.1481485E-01 6.0096933E-02
105 -69.17727454344 -2.4421418E-02 3.7011699E-02
106 -69.18314951570 -5.8749723E-03 2.8841370E-02
107 -69.20569230352 -2.2542788E-02 8.0739001E-03
108 -69.19006419755 1.5628106E-02 2.2167922E-02
109 -68.33503903380 8.5502516E-01 1.5513270E-01
110 -69.15262342322 -8.1758439E-01 6.0280247E-02
111 -69.17737191065 -2.4748487E-02 3.6890524E-02
112 -69.18321047666 -5.8385660E-03 2.8744026E-02
113 -69.20699537257 -2.3784896E-02 5.5294785E-03
114 -69.18655272236 2.0442650E-02 2.4514742E-02
115 -68.32973663074 8.5681609E-01 1.5574028E-01
116 -69.15235390355 -8.2261727E-01 6.0496007E-02
117 -69.17740614756 -2.5052244E-02 3.6848875E-02
118 -69.18323712645 -5.8309789E-03 2.8701311E-02
119 -69.20724568133 -2.4008555E-02 4.8924599E-03
120 -69.18619700938 2.1048672E-02 2.4782392E-02
121 -68.33071235612 8.5548465E-01 1.5562515E-01
122 -69.15224192331 -8.2152957E-01 6.0583370E-02
123 -69.17747868921 -2.5236766E-02 3.6758134E-02
124 -69.18327182073 -5.7931315E-03 2.8645572E-02
125 -69.20735308533 -2.4081265E-02 4.5917610E-03
126 -69.18606133416 2.1291751E-02 2.4889062E-02
127 -68.33196689409 8.5409444E-01 1.5548001E-01
128 -69.15214374176 -8.2017685E-01 6.0659703E-02
129 -69.17752113260 -2.5377391E-02 3.6704725E-02
130 -69.18329471453 -5.7735819E-03 2.8608518E-02
131 -69.20734347068 -2.4048756E-02 4.6185592E-03
132 -69.18611687515 2.1226596E-02 2.4844829E-02
133 -68.33294915576 8.5316772E-01 1.5536859E-01
134 -69.15207770730 -8.1912855E-01 6.0711829E-02
135 -69.17755500094 -2.5477294E-02 3.6662030E-02
136 -69.18331908633 -5.7640854E-03 2.8569077E-02
137 -69.20745504003 -2.4135954E-02 4.2863251E-03
138 -69.18596821705 2.1486823E-02 2.4964117E-02
139 -68.33435039234 8.5161782E-01 1.5521213E-01
140 -69.15201767315 -8.1766728E-01 6.0758794E-02
141 -69.17757361571 -2.5555943E-02 3.6638350E-02
142 -69.18333655239 -5.7629367E-03 2.8540624E-02
143 -69.20747263071 -2.4136078E-02 4.2309826E-03
144 -69.18597110465 2.1501526E-02 2.4961675E-02
145 -68.33549353325 8.5047757E-01 1.5508664E-01
146 -69.15198667555 -8.1649314E-01 6.0783911E-02
147 -69.17759185479 -2.5605179E-02 3.6615195E-02
148 -69.18335669159 -5.7648368E-03 2.8507905E-02
149 -69.20756917287 -2.4212481E-02 3.9171181E-03
150 -69.18584304316 2.1726130E-02 2.5068057E-02
------------------------------------------------------------
total: 8.407 sec
FRAG DID NOT CONVERGE: 3
##################################################
```
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