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3ob's Issues
Stub repulsive potentials for several element pairs
The 3ob set uses unphysical repulsives for short distances with various element combinations. Would be important to fix since users will run into this issue when using the 3ob for cationic systems, where bond distances are naturally shorter.
Fix by @tomaskubar available with 7ae2739
Na-{C,H} parameters
Something seems off with the Na-C or Na-H parameters
Geometry = GenFormat {
5 C
Na C H
1 1 0.00000000000000E+00 0.00000000000000E+00 -2.08429452777098E+00
2 2 0.00000000000000E+00 0.00000000000000E+00 2.21373529915129E-01
3 3 -5.08292212494635E-01 -8.80387937132300E-01 6.20973665951947E-01
4 3 -5.08292212494635E-01 8.80387937132300E-01 6.20973665951947E-01
5 3 1.01658442498926E+00 0.00000000000000E+00 6.20973665951947E-01
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.00E-8
MaxAngularMomentum {
Na = "p"
C = "p"
H = "s"
}
MaxSCCIterations = 250
HubbardDerivs {
Na = -0.0454
C = -0.1492
H = -0.1857
}
ThirdOrder = Yes
HCorrection = Damping {
Exponent = 4.0
}
SlaterKosterFiles = Type2FileNames {
Separator = "-"
Suffix = ".skf"
}
}
Options {
WriteResultsTag = Yes
}|===============================================================================
|
| DFTB+ release 21.2
|
| Copyright (C) 2006 - 2021 DFTB+ developers group
|
|===============================================================================
|
| When publishing results obtained with DFTB+, please cite the following
| reference:
|
| * DFTB+, a software package for efficient approximate density functional
| theory based atomistic simulations, J. Chem. Phys. 152, 124101 (2020).
| [doi: 10.1063/1.5143190]
|
| You should also cite additional publications crediting the parametrization
| data you use. Please consult the documentation of the SK-files for the
| references.
|
|===============================================================================
Reading input file 'dftb_in.hsd'
Parser version: 10
--------------------------------------------------------------------------------
Reading SK-files:
/home/runner/work/3ob/3ob/skfiles/Na-Na.skf
/home/runner/work/3ob/3ob/skfiles/Na-C.skf
/home/runner/work/3ob/3ob/skfiles/Na-H.skf
/home/runner/work/3ob/3ob/skfiles/C-C.skf
/home/runner/work/3ob/3ob/skfiles/C-H.skf
/home/runner/work/3ob/3ob/skfiles/H-H.skf
Done.
Processed input in HSD format written to 'dftb_pin.hsd'
Starting initialization...
--------------------------------------------------------------------------------
OpenMP threads: 2
Chosen random seed: 71909
Mode: Static calculation
Self consistent charges: Yes
SCC-tolerance: 0.100000E-07
Max. scc iterations: 250
Shell resolved Hubbard: No
Spin polarisation: No
Nr. of up electrons: 4.000000
Nr. of down electrons: 4.000000
Periodic boundaries: No
Electronic solver: Relatively robust
Mixer: Broyden mixer
Mixing parameter: 0.200000
Maximal SCC-cycles: 250
Nr. of chrg. vec. in memory: 250
Electronic temperature: 0.100000E-07 H 0.272114E-06 eV
Initial charges: Set automatically (system chrg: 0.000E+00)
Included shells: Na: s, p
C: s, p
H: s
Damped SCC Yes
Damped species(s): H
Extra options:
Mulliken analysis
--------------------------------------------------------------------------------
*** Geometry step: 0
iSCC Total electronic Diff electronic SCC error
1 0.00000000E+00 0.00000000E+00 0.95964542E+00
2 -0.29307907E+01 -0.29307907E+01 0.70392494E+00
3 -0.29346240E+01 -0.38333628E-02 0.23117717E+00
4 -0.29415373E+01 -0.69132643E-02 0.28321774E+00
5 -0.29402378E+01 0.12994618E-02 0.21463668E+00
6 -0.29468362E+01 -0.65983216E-02 0.52670808E+00
7 -0.30360731E+01 -0.89236921E-01 0.82635195E+00
8 -0.32913135E+01 -0.25524045E+00 0.83735031E+00
9 -0.33170324E+01 -0.25718843E-01 0.47276965E+00
10 -0.30193193E+01 0.29771303E+00 0.15188716E+00
11 -0.29455658E+01 0.73753509E-01 0.50635016E+00
12 -0.29361453E+01 0.94205332E-02 0.17778109E+01
13 -0.29405543E+01 -0.44090029E-02 0.50485331E+01
14 -0.31400592E+01 -0.19950490E+00 0.11199051E+02
15 -0.36360564E+01 -0.49599723E+00 0.19797532E+02
16 -0.33416580E+01 0.29439840E+00 0.31191922E+02
17 -0.32738004E+01 0.67857686E-01 0.44758237E+02
18 -0.32546663E+01 0.19134090E-01 0.59086849E+02
19 -0.32478056E+01 0.68606207E-02 0.72261949E+02
20 -0.32449367E+01 0.28689877E-02 0.82327680E+02
>> Charges saved for restart in charges.bin
21 -0.32436551E+01 0.12815276E-02 0.87791483E+02
22 -0.32431460E+01 0.50914152E-03 0.87986459E+02
23 -0.32431296E+01 0.16339605E-04 0.83178500E+02
24 -0.32435688E+01 -0.43915289E-03 0.74411209E+02
25 -0.32446158E+01 -0.10470482E-02 0.63175871E+02
26 -0.32467058E+01 -0.20899125E-02 0.51036229E+02
27 -0.32508803E+01 -0.41745884E-02 0.39322557E+02
28 -0.32597257E+01 -0.88453071E-02 0.28957813E+02
29 -0.32802742E+01 -0.20548580E-01 0.20419986E+02
30 -0.33340200E+01 -0.53745745E-01 0.13791242E+02
31 -0.34907096E+01 -0.15668957E+00 0.84994914E+01
32 -0.36867007E+01 -0.19599112E+00 0.19042525E+01
33 -0.29417703E+01 0.74493034E+00 0.43321212E+00
34 -0.29344457E+01 0.73245907E-02 0.62989742E+00
35 -0.29364750E+01 -0.20292515E-02 0.42063690E+00
36 -0.29374236E+01 -0.94860580E-03 0.33736027E+00
37 -0.29389791E+01 -0.15555531E-02 0.27323973E+00
38 -0.29411762E+01 -0.21970477E-02 0.23577711E+00
39 -0.29440156E+01 -0.28393555E-02 0.22420468E+00
40 -0.29480046E+01 -0.39890666E-02 0.24535284E+00
>> Charges saved for restart in charges.bin
41 -0.29549914E+01 -0.69868254E-02 0.27722179E+00
42 -0.29617964E+01 -0.68049778E-02 0.31386494E+00
43 -0.29696524E+01 -0.78560088E-02 0.35301526E+00
44 -0.29788155E+01 -0.91630492E-02 0.39246715E+00
45 -0.29891759E+01 -0.10360398E-01 0.42984530E+00
46 -0.30002410E+01 -0.11065152E-01 0.46267134E+00
47 -0.30111038E+01 -0.10862736E-01 0.48853451E+00
48 -0.30205017E+01 -0.93979843E-02 0.50530725E+00
49 -0.30270250E+01 -0.65232564E-02 0.51137151E+00
50 -0.30294697E+01 -0.24447432E-02 0.50586933E+00
51 -0.30272528E+01 0.22169914E-02 0.48902265E+00
52 -0.30207186E+01 0.65341267E-02 0.46247369E+00
53 -0.30111415E+01 0.95771487E-02 0.42935042E+00
54 -0.30003159E+01 0.10825566E-01 0.39364292E+00
55 -0.29898881E+01 0.10427780E-01 0.35893126E+00
56 -0.29808277E+01 0.90604802E-02 0.32730216E+00
57 -0.29733543E+01 0.74733709E-02 0.29929575E+00
58 -0.29672352E+01 0.61190514E-02 0.27471097E+00
59 -0.29621245E+01 0.51107657E-02 0.25345295E+00
60 -0.29577374E+01 0.43870374E-02 0.23601465E+00
>> Charges saved for restart in charges.bin
61 -0.29538682E+01 0.38691925E-02 0.22392271E+00
62 -0.29503321E+01 0.35361168E-02 0.22165788E+00
63 -0.29468361E+01 0.34960279E-02 0.28068810E+00
64 -0.29412858E+01 0.55502668E-02 0.44261551E+00
65 -0.29379765E+01 0.33092890E-02 0.79163292E+00
66 -0.29364739E+01 0.15026439E-02 0.15906439E+01
67 -0.29377900E+01 -0.13161265E-02 0.37475179E+01
68 -0.30024620E+01 -0.64672002E-01 0.94882067E+01
69 -0.37129821E+01 -0.71052005E+00 0.20341438E+02
70 -0.33328564E+01 0.38012563E+00 0.39184825E+02
71 -0.32594152E+01 0.73441218E-01 0.72521307E+02
72 -0.32447461E+01 0.14669174E-01 0.13139985E+03
73 -0.32410810E+01 0.36650671E-02 0.23419568E+03
74 -0.32400571E+01 0.10238354E-02 0.41116093E+03
75 -0.32397510E+01 0.30610516E-03 0.71140124E+03
76 -0.32396549E+01 0.96135776E-04 0.12134182E+04
77 -0.32396235E+01 0.31448855E-04 0.20407772E+04
78 -0.32396128E+01 0.10678543E-04 0.33849865E+04
79 -0.32396090E+01 0.37613541E-05 0.55383146E+04
80 -0.32396076E+01 0.13764083E-05 0.89400089E+04
>> Charges saved for restart in charges.bin
81 -0.32396071E+01 0.52497920E-06 0.14240198E+05
82 -0.32396069E+01 0.20971117E-06 0.22386584E+05
83 -0.32396068E+01 0.88252897E-07 0.34739803E+05
84 -0.32396068E+01 0.39355918E-07 0.53223905E+05
85 -0.32396068E+01 0.18678968E-07 0.80518606E+05
86 -0.32396068E+01 0.94476915E-08 0.12029967E+06
87 -0.32396067E+01 0.50799103E-08 0.17753259E+06
88 -0.32396067E+01 0.28868703E-08 0.25882278E+06
89 -0.32396067E+01 0.17206969E-08 0.37282177E+06
90 -0.32396067E+01 0.10670860E-08 0.53068463E+06
91 -0.32396067E+01 0.68353900E-09 0.74656724E+06
92 -0.32396067E+01 0.44958304E-09 0.10381444E+07
93 -0.32396067E+01 0.30226310E-09 0.14271215E+07
94 -0.32396067E+01 0.20699975E-09 0.19397020E+07
95 -0.32396067E+01 0.14403678E-09 0.26069657E+07
96 -0.32396067E+01 0.10165335E-09 0.34651014E+07
97 -0.32396067E+01 0.72697404E-10 0.45554343E+07
98 -0.32396067E+01 0.52572169E-10 0.59241847E+07
99 -0.32396067E+01 0.38470560E-10 0.76218959E+07
100 -0.32396067E+01 0.28433700E-10 0.97024766E+07
>> Charges saved for restart in charges.bin
101 -0.32396067E+01 0.21234570E-10 0.12221820E+08
102 -0.32396067E+01 0.16013857E-10 0.15235980E+08
103 -0.32396067E+01 0.12183143E-10 0.18798909E+08
104 -0.32396067E+01 0.93556274E-11 0.22959806E+08
105 -0.32396067E+01 0.72453155E-11 0.27760147E+08
106 -0.32396067E+01 0.56576965E-11 0.33230517E+08
107 -0.32396067E+01 0.44515502E-11 0.39387381E+08
108 -0.32396067E+01 0.35318415E-11 0.46229994E+08
109 -0.32396067E+01 0.28244074E-11 0.53737638E+08
110 -0.32396067E+01 0.22581936E-11 0.61867384E+08
111 -0.32396067E+01 0.18385293E-11 0.70552608E+08
112 -0.32396067E+01 0.14881429E-11 0.79702412E+08
113 -0.32396067E+01 0.12234658E-11 0.89202115E+08
114 -0.32396067E+01 0.10063061E-11 0.98914881E+08
115 -0.32396067E+01 0.82422957E-12 0.10868453E+09
116 -0.32396067E+01 0.67235106E-12 0.11833946E+09
117 -0.32396067E+01 0.57687188E-12 0.12769759E+09
118 -0.32396067E+01 0.45918824E-12 0.13657209E+09
119 -0.32396067E+01 0.36948222E-12 0.14477768E+09
120 -0.32396067E+01 0.32462921E-12 0.15213714E+09
>> Charges saved for restart in charges.bin
121 -0.32396067E+01 0.24424907E-12 0.15848786E+09
122 -0.32396067E+01 0.20161650E-12 0.16368782E+09
123 -0.32396067E+01 0.14965806E-12 0.16762092E+09
124 -0.32396067E+01 0.10835777E-12 0.17020136E+09
125 -0.32396067E+01 0.67501560E-13 0.17137663E+09
126 -0.32396067E+01 0.24424907E-13 0.17112929E+09
127 -0.32396067E+01 -0.48849813E-14 0.16947714E+09
128 -0.32396067E+01 -0.38191672E-13 0.16647202E+09
129 -0.32396067E+01 -0.85709218E-13 0.16219732E+09
130 -0.32396067E+01 -0.12301271E-12 0.15676415E+09
131 -0.32396067E+01 -0.15409896E-12 0.15030677E+09
132 -0.32396067E+01 -0.21183055E-12 0.14297710E+09
133 -0.32396067E+01 -0.25179858E-12 0.13493908E+09
134 -0.32396067E+01 -0.32018832E-12 0.12636271E+09
135 -0.32396067E+01 -0.37525538E-12 0.11741845E+09
136 -0.32396067E+01 -0.44897419E-12 0.10827191E+09
137 -0.32396067E+01 -0.54578564E-12 0.99079275E+08
138 -0.32396067E+01 -0.63549166E-12 0.89983405E+08
139 -0.32396067E+01 -0.76427753E-12 0.81110919E+08
140 -0.32396067E+01 -0.91082697E-12 0.72570121E+08
>> Charges saved for restart in charges.bin
141 -0.32396067E+01 -0.10902390E-11 0.64449858E+08
142 -0.32396067E+01 -0.13073986E-11 0.56819224E+08
143 -0.32396067E+01 -0.15614177E-11 0.49728013E+08
144 -0.32396067E+01 -0.18753887E-11 0.43207819E+08
145 -0.32396067E+01 -0.22768454E-11 0.37273622E+08
146 -0.32396067E+01 -0.27631231E-11 0.31925754E+08
147 -0.32396067E+01 -0.33750780E-11 0.27152073E+08
148 -0.32396067E+01 -0.41429082E-11 0.22930248E+08
149 -0.32396067E+01 -0.50826010E-11 0.19230023E+08
150 -0.32396067E+01 -0.63051786E-11 0.16015378E+08
151 -0.32396067E+01 -0.78550499E-11 0.13246517E+08
152 -0.32396067E+01 -0.98214770E-11 0.10881626E+08
153 -0.32396067E+01 -0.12352341E-10 0.88783797E+07
154 -0.32396067E+01 -0.15641266E-10 0.71951749E+07
155 -0.32396067E+01 -0.19899637E-10 0.57921046E+07
156 -0.32396067E+01 -0.25476066E-10 0.46316767E+07
157 -0.32396067E+01 -0.32802205E-10 0.36793070E+07
158 -0.32396067E+01 -0.42516213E-10 0.29036126E+07
159 -0.32396067E+01 -0.55459637E-10 0.22765374E+07
160 -0.32396067E+01 -0.72827078E-10 0.17733433E+07
>> Charges saved for restart in charges.bin
161 -0.32396067E+01 -0.96329611E-10 0.13724955E+07
162 -0.32396067E+01 -0.12840928E-09 0.10554727E+07
163 -0.32396067E+01 -0.17260149E-09 0.80652685E+06
164 -0.32396067E+01 -0.23416691E-09 0.61241220E+06
165 -0.32396067E+01 -0.32102987E-09 0.46210353E+06
166 -0.32396067E+01 -0.44538817E-09 0.34651517E+06
167 -0.32396067E+01 -0.62660765E-09 0.25823171E+06
168 -0.32396067E+01 -0.89606322E-09 0.19125722E+06
169 -0.32396067E+01 -0.13063479E-08 0.14078731E+06
170 -0.32396067E+01 -0.19480360E-08 0.10300607E+06
171 -0.32396067E+01 -0.29821754E-08 0.74908613E+05
172 -0.32396068E+01 -0.47033635E-08 0.54148469E+05
173 -0.32396068E+01 -0.76654803E-08 0.38908254E+05
174 -0.32396068E+01 -0.12936462E-07 0.27791621E+05
175 -0.32396068E+01 -0.22622985E-07 0.19734126E+05
176 -0.32396068E+01 -0.40967004E-07 0.13930569E+05
177 -0.32396069E+01 -0.76669501E-07 0.97764622E+04
178 -0.32396071E+01 -0.14787922E-06 0.68213638E+04
179 -0.32396074E+01 -0.29303897E-06 0.47320781E+04
180 -0.32396079E+01 -0.59475696E-06 0.32639103E+04
>> Charges saved for restart in charges.bin
181 -0.32396092E+01 -0.12329944E-05 0.22384345E+04
182 -0.32396118E+01 -0.26050643E-05 0.15264568E+04
183 -0.32396174E+01 -0.55999429E-05 0.10350766E+04
184 -0.32396296E+01 -0.12234306E-04 0.69794646E+03
185 -0.32396568E+01 -0.27151005E-04 0.46800121E+03
186 -0.32397180E+01 -0.61215935E-04 0.31207613E+03
187 -0.32398583E+01 -0.14035086E-03 0.20695510E+03
188 -0.32401862E+01 -0.32786105E-03 0.13649190E+03
189 -0.32409693E+01 -0.78305761E-03 0.89529415E+02
190 -0.32428924E+01 -0.19231836E-02 0.58407059E+02
191 -0.32477946E+01 -0.49021756E-02 0.37898024E+02
192 -0.32609523E+01 -0.13157699E-01 0.24457541E+02
193 -0.32989015E+01 -0.37949205E-01 0.15687646E+02
194 -0.34174685E+01 -0.11856698E+00 0.98021766E+01
195 -0.37033528E+01 -0.28588433E+00 0.30582681E+01
196 -0.29590876E+01 0.74426524E+00 0.84528480E+00
197 -0.34600000E+01 -0.50091237E+00 0.83499882E+00
198 -0.33149404E+01 0.14505954E+00 0.84776838E+00
199 -0.34391866E+01 -0.12424623E+00 0.84232275E+00
200 -0.34583378E+01 -0.19151158E-01 0.81367472E+00
>> Charges saved for restart in charges.bin
201 -0.35166261E+01 -0.58288329E-01 0.76633380E+00
202 -0.35671913E+01 -0.50565150E-01 0.69674512E+00
203 -0.36125208E+01 -0.45329557E-01 0.61104728E+00
204 -0.36481180E+01 -0.35597161E-01 0.51647460E+00
205 -0.36738573E+01 -0.25739328E-01 0.42115471E+00
206 -0.36910951E+01 -0.17237794E-01 0.33204217E+00
207 -0.37018911E+01 -0.10795932E-01 0.25386725E+00
208 -0.37082679E+01 -0.63768581E-02 0.18888061E+00
209 -0.37118479E+01 -0.35800220E-02 0.13724644E+00
210 -0.37137714E+01 -0.19235024E-02 0.97737374E-01
211 -0.37147665E+01 -0.99508433E-03 0.68429884E-01
212 -0.37152648E+01 -0.49829462E-03 0.47234140E-01
213 -0.37155075E+01 -0.24264290E-03 0.32217512E-01
214 -0.37156228E+01 -0.11534946E-03 0.21755010E-01
215 -0.37156765E+01 -0.53711770E-04 0.14564201E-01
216 -0.37157011E+01 -0.24564640E-04 0.96772558E-02
217 -0.37157121E+01 -0.11058148E-04 0.63872193E-02
218 -0.37157171E+01 -0.49081854E-05 0.41709626E-02
219 -0.37157192E+01 -0.21655301E-05 0.26630302E-02
220 -0.37157202E+01 -0.95148227E-06 0.16144919E-02
>> Charges saved for restart in charges.bin
221 -0.37157206E+01 -0.41345638E-06 0.86155559E-03
222 -0.37157208E+01 -0.17166690E-06 0.32380280E-03
223 -0.37157208E+01 -0.58648910E-07 0.39236618E-04
224 -0.37157208E+01 -0.95005568E-08 0.50379217E-07
225 -0.37157208E+01 -0.14155654E-09 0.10387231E-07
226 -0.37157208E+01 -0.62172489E-14 0.12079227E-12
>> Charges saved for restart in charges.bin
Total Energy: -3.7438755331 H -101.8760 eV
Extrapolated to 0K: -3.7438755331 H -101.8760 eV
Total Mermin free energy: -3.7438755331 H -101.8760 eV
Force related energy: -3.7438755331 H -101.8760 eV
--------------------------------------------------------------------------------
DFTB+ running times cpu [s] wall clock [s]
--------------------------------------------------------------------------------
SCC + 1.15 ( 99.0%) 0.65 ( 98.8%)
--------------------------------------------------------------------------------
Missing + 0.01 ( 1.0%) 0.01 ( 1.2%)
Total = 1.17 (100.0%) 0.66 (100.0%)
--------------------------------------------------------------------------------
Geometry = GenFormat {
20 C
Na C H
1 1 1.02811374873244E+00 -1.02811374873244E+00 1.02811374873244E+00
2 1 -1.02811374873244E+00 1.02811374873244E+00 1.02811374873244E+00
3 1 -1.02811374873244E+00 -1.02811374873244E+00 -1.02811374873244E+00
4 1 1.02811374873244E+00 1.02811374873244E+00 -1.02811374873244E+00
5 2 -1.44987687241616E+00 -1.44987687241616E+00 1.44987687241616E+00
6 2 1.44987687241616E+00 -1.44987687241616E+00 -1.44987687241616E+00
7 2 -1.44987687241616E+00 1.44987687241616E+00 -1.44987687241616E+00
8 2 1.44987687241616E+00 1.44987687241616E+00 1.44987687241616E+00
9 3 -2.53796255156168E+00 -1.32349534890967E+00 1.32349534890967E+00
10 3 -1.32349534890967E+00 -2.53796255156168E+00 1.32349534890967E+00
11 3 -1.32349534890967E+00 -1.32349534890967E+00 2.53796255156168E+00
12 3 1.32349534890967E+00 2.53796255156168E+00 1.32349534890967E+00
13 3 1.32349534890967E+00 1.32349534890967E+00 2.53796255156168E+00
14 3 2.53796255156168E+00 1.32349534890967E+00 1.32349534890967E+00
15 3 1.32349534890967E+00 -1.32349534890967E+00 -2.53796255156168E+00
16 3 2.53796255156168E+00 -1.32349534890967E+00 -1.32349534890967E+00
17 3 1.32349534890967E+00 -2.53796255156168E+00 -1.32349534890967E+00
18 3 -1.32349534890967E+00 1.32349534890967E+00 -2.53796255156168E+00
19 3 -2.53796255156168E+00 1.32349534890967E+00 -1.32349534890967E+00
20 3 -1.32349534890967E+00 2.53796255156168E+00 -1.32349534890967E+00
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.00E-8
MaxAngularMomentum {
Na = "p"
C = "p"
H = "s"
}
MaxSCCIterations = 250
HubbardDerivs {
Na = -0.0454
C = -0.1492
H = -0.1857
}
ThirdOrder = Yes
HCorrection = Damping {
Exponent = 4.0
}
SlaterKosterFiles = Type2FileNames {
Separator = "-"
Suffix = ".skf"
}
}
Options {
WriteResultsTag = Yes
}|===============================================================================
|
| DFTB+ release 21.2
|
| Copyright (C) 2006 - 2021 DFTB+ developers group
|
|===============================================================================
|
| When publishing results obtained with DFTB+, please cite the following
| reference:
|
| * DFTB+, a software package for efficient approximate density functional
| theory based atomistic simulations, J. Chem. Phys. 152, 124101 (2020).
| [doi: 10.1063/1.5143190]
|
| You should also cite additional publications crediting the parametrization
| data you use. Please consult the documentation of the SK-files for the
| references.
|
|===============================================================================
Reading input file 'dftb_in.hsd'
Parser version: 10
--------------------------------------------------------------------------------
Reading SK-files:
../../skfiles/Na-Na.skf
../../skfiles/Na-C.skf
../../skfiles/Na-H.skf
../../skfiles/C-C.skf
../../skfiles/C-H.skf
../../skfiles/H-H.skf
Done.
Processed input in HSD format written to 'dftb_pin.hsd'
Starting initialization...
--------------------------------------------------------------------------------
OpenMP threads: 4
Chosen random seed: 24333154
Mode: Static calculation
Self consistent charges: Yes
SCC-tolerance: 0.100000E-07
Max. scc iterations: 250
Shell resolved Hubbard: No
Spin polarisation: No
Nr. of up electrons: 16.000000
Nr. of down electrons: 16.000000
Periodic boundaries: No
Electronic solver: Relatively robust
Mixer: Broyden mixer
Mixing parameter: 0.200000
Maximal SCC-cycles: 250
Nr. of chrg. vec. in memory: 250
Electronic temperature: 0.100000E-07 H 0.272114E-06 eV
Initial charges: Set automatically (system chrg: 0.000E+00)
Included shells: Na: s, p
C: s, p
H: s
Damped SCC Yes
Damped species(s): H
Extra options:
Mulliken analysis
--------------------------------------------------------------------------------
*** Geometry step: 0
iSCC Total electronic Diff electronic SCC error
1 0.00000000E+00 0.00000000E+00 0.91903714E+00
2 -0.11823330E+02 -0.11823330E+02 0.68767435E+00
3 -0.11823117E+02 0.21349665E-03 0.24490335E+00
4 -0.11838097E+02 -0.14980526E-01 0.25678834E+00
5 -0.11836843E+02 0.12544557E-02 0.37174228E+00
6 -0.11827784E+02 0.90586315E-02 0.18520992E+00
7 -0.11862293E+02 -0.34508838E-01 0.25455428E+00
8 -0.11929334E+02 -0.67041072E-01 0.21835951E+00
9 -0.11900719E+02 0.28614955E-01 0.18383552E+00
10 -0.11865911E+02 0.34808627E-01 0.26551607E+00
11 -0.11835777E+02 0.30133498E-01 0.42396200E+00
12 -0.11825633E+02 0.10144185E-01 0.65925565E+00
13 -0.11822809E+02 0.28237018E-02 0.97286514E+00
14 -0.11826744E+02 -0.39344664E-02 0.13462824E+01
15 -0.11835416E+02 -0.86724191E-02 0.17364834E+01
16 -0.11847001E+02 -0.11584745E-01 0.20805738E+01
17 -0.11860734E+02 -0.13733286E-01 0.23092535E+01
18 -0.11873035E+02 -0.12301176E-01 0.23703195E+01
19 -0.11876898E+02 -0.38630368E-02 0.22560789E+01
20 -0.11869892E+02 0.70062904E-02 0.20136410E+01
>> Charges saved for restart in charges.bin
21 -0.11857738E+02 0.12154384E-01 0.17186253E+01
22 -0.11846523E+02 0.11214940E-01 0.14290193E+01
23 -0.11837770E+02 0.87529029E-02 0.11674374E+01
24 -0.11831006E+02 0.67636722E-02 0.93887935E+00
25 -0.11826080E+02 0.49256919E-02 0.74536936E+00
26 -0.11823286E+02 0.27939928E-02 0.58720556E+00
27 -0.11822841E+02 0.44532487E-03 0.46231779E+00
28 -0.11824603E+02 -0.17622020E-02 0.36679224E+00
29 -0.11828149E+02 -0.35461035E-02 0.29586056E+00
30 -0.11833016E+02 -0.48669971E-02 0.24489401E+00
31 -0.11838926E+02 -0.59098283E-02 0.21020489E+00
32 -0.11845957E+02 -0.70303311E-02 0.18983454E+00
33 -0.11854834E+02 -0.88773363E-02 0.18570285E+00
34 -0.11868278E+02 -0.13443988E-01 0.24438078E+00
35 -0.11921229E+02 -0.52951237E-01 0.37528625E+00
36 -0.12047970E+02 -0.12674094E+00 0.55511058E+00
37 -0.12348674E+02 -0.30070350E+00 0.69722164E+00
38 -0.12815860E+02 -0.46718682E+00 0.74850565E+00
39 -0.13216164E+02 -0.40030331E+00 0.75280443E+00
40 -0.13325863E+02 -0.10969977E+00 0.63847168E+00
>> Charges saved for restart in charges.bin
41 -0.12577108E+02 0.74875536E+00 0.34290833E+00
42 -0.12014360E+02 0.56274800E+00 0.18816254E+00
43 -0.11843141E+02 0.17121944E+00 0.12311992E+01
44 -0.11832736E+02 0.10405043E-01 0.26054274E+01
45 -0.11894326E+02 -0.61590171E-01 0.67761492E+01
46 -0.13595301E+02 -0.17009752E+01 0.14712822E+02
47 -0.13313613E+02 0.28168756E+00 0.28850095E+02
48 -0.12641279E+02 0.67233490E+00 0.53034658E+02
49 -0.12522352E+02 0.11892607E+00 0.94019763E+02
50 -0.12493935E+02 0.28417026E-01 0.16084986E+03
51 -0.12485992E+02 0.79434922E-02 0.26589473E+03
52 -0.12483504E+02 0.24881052E-02 0.42518836E+03
53 -0.12482651E+02 0.85285832E-03 0.65841383E+03
54 -0.12482335E+02 0.31588664E-03 0.98831844E+03
55 -0.12482210E+02 0.12550038E-03 0.14394064E+04
56 -0.12482156E+02 0.53234495E-04 0.20358361E+04
57 -0.12482132E+02 0.24028368E-04 0.27985780E+04
58 -0.12482121E+02 0.11508904E-04 0.37420496E+04
59 -0.12482115E+02 0.58339278E-05 0.48706070E+04
60 -0.12482112E+02 0.31206781E-05 0.61753974E+04
>> Charges saved for restart in charges.bin
61 -0.12482110E+02 0.17556815E-05 0.76321378E+04
62 -0.12482109E+02 0.10347355E-05 0.92003350E+04
63 -0.12482108E+02 0.63582967E-06 0.10824315E+05
64 -0.12482108E+02 0.40503892E-06 0.12436189E+05
65 -0.12482108E+02 0.26560073E-06 0.13960576E+05
66 -0.12482108E+02 0.17764222E-06 0.15320635E+05
67 -0.12482107E+02 0.11961431E-06 0.16444692E+05
68 -0.12482107E+02 0.79393255E-07 0.17272649E+05
69 -0.12482107E+02 0.49852448E-07 0.17761358E+05
70 -0.12482107E+02 0.26570449E-07 0.17888294E+05
71 -0.12482107E+02 0.65893335E-08 0.17653099E+05
72 -0.12482107E+02 -0.12307799E-07 0.17076883E+05
73 -0.12482107E+02 -0.32062680E-07 0.16199492E+05
74 -0.12482107E+02 -0.54714855E-07 0.15075171E+05
75 -0.12482107E+02 -0.82783801E-07 0.13767278E+05
76 -0.12482108E+02 -0.11976431E-06 0.12342692E+05
77 -0.12482108E+02 -0.17088924E-06 0.10866589E+05
78 -0.12482108E+02 -0.24437593E-06 0.93980669E+04
79 -0.12482108E+02 -0.35358914E-06 0.79869546E+04
80 -0.12482109E+02 -0.52088954E-06 0.66719395E+04
>> Charges saved for restart in charges.bin
81 -0.12482110E+02 -0.78464923E-06 0.54799622E+04
82 -0.12482111E+02 -0.12123493E-05 0.44266967E+04
83 -0.12482113E+02 -0.19255509E-05 0.35178466E+04
84 -0.12482116E+02 -0.31485793E-05 0.27509539E+04
85 -0.12482121E+02 -0.53055601E-05 0.21174335E+04
86 -0.12482131E+02 -0.92182365E-05 0.16045881E+04
87 -0.12482147E+02 -0.16518704E-04 0.11974261E+04
88 -0.12482178E+02 -0.30531295E-04 0.88016889E+03
89 -0.12482236E+02 -0.58204397E-04 0.63740190E+03
90 -0.12482350E+02 -0.11445523E-03 0.45486832E+03
91 -0.12482582E+02 -0.23222430E-03 0.31994495E+03
92 -0.12483069E+02 -0.48649285E-03 0.22185624E+03
93 -0.12484123E+02 -0.10537863E-02 0.15169173E+03
94 -0.12486489E+02 -0.23661553E-02 0.10228941E+03
95 -0.12492021E+02 -0.55317183E-02 0.68039338E+02
96 -0.12505586E+02 -0.13565023E-01 0.44650812E+02
97 -0.12540907E+02 -0.35321379E-01 0.28914050E+02
98 -0.12640461E+02 -0.99553730E-01 0.18474459E+02
99 -0.12950942E+02 -0.31048156E+00 0.11581071E+02
100 -0.13934342E+02 -0.98339926E+00 0.54967540E+01
>> Charges saved for restart in charges.bin
101 -0.12792918E+02 0.11414237E+01 0.32736838E+00
102 -0.11817295E+02 0.97562261E+00 0.19181706E+01
103 -0.11853923E+02 -0.36627717E-01 0.15746829E+00
104 -0.11856576E+02 -0.26525217E-02 0.36544595E+00
105 -0.11827000E+02 0.29575326E-01 0.28395031E+00
106 -0.11833037E+02 -0.60363948E-02 0.22866188E+00
107 -0.11840552E+02 -0.75156985E-02 0.19638365E+00
108 -0.11849349E+02 -0.87965454E-02 0.18312088E+00
109 -0.11860307E+02 -0.10958305E-01 0.18950829E+00
110 -0.11876495E+02 -0.16187754E-01 0.20752917E+00
111 -0.11892960E+02 -0.16464823E-01 0.23471462E+00
112 -0.11914338E+02 -0.21378259E-01 0.27151631E+00
113 -0.11944092E+02 -0.29754092E-01 0.31885756E+00
114 -0.11987185E+02 -0.43093290E-01 0.37732854E+00
115 -0.12050785E+02 -0.63599315E-01 0.44617909E+00
116 -0.12144301E+02 -0.93516821E-01 0.52206364E+00
117 -0.12277625E+02 -0.13332397E+00 0.59816320E+00
118 -0.12456129E+02 -0.17850357E+00 0.66500687E+00
119 -0.12673146E+02 -0.21701686E+00 0.71388547E+00
120 -0.12905280E+02 -0.23213407E+00 0.74135177E+00
>> Charges saved for restart in charges.bin
121 -0.13116035E+02 -0.21075496E+00 0.75135443E+00
122 -0.13261382E+02 -0.14534701E+00 0.75186940E+00
123 -0.13273961E+02 -0.12579145E-01 0.73741220E+00
124 -0.13076177E+02 0.19778390E+00 0.69278305E+00
125 -0.12791502E+02 0.28467523E+00 0.61479699E+00
126 -0.12502415E+02 0.28908652E+00 0.51133561E+00
127 -0.12256483E+02 0.24593269E+00 0.39662527E+00
128 -0.12076186E+02 0.18029675E+00 0.28853369E+00
129 -0.11961600E+02 0.11458628E+00 0.20751028E+00
130 -0.11897684E+02 0.63915360E-01 0.17339352E+00
131 -0.11863991E+02 0.33693788E-01 0.20063050E+00
132 -0.11843919E+02 0.20071253E-01 0.30841013E+00
133 -0.11829796E+02 0.14122893E-01 0.48350903E+00
134 -0.11822783E+02 0.70135379E-02 0.71956989E+00
135 -0.11822261E+02 0.52208653E-03 0.10493789E+01
136 -0.11828134E+02 -0.58729384E-02 0.15382426E+01
137 -0.11841599E+02 -0.13464875E-01 0.23015112E+01
138 -0.11873307E+02 -0.31708529E-01 0.36119050E+01
139 -0.12036025E+02 -0.16271783E+00 0.60673019E+01
140 -0.13134366E+02 -0.10983405E+01 0.96331411E+01
>> Charges saved for restart in charges.bin
141 -0.14390435E+02 -0.12560698E+01 0.13842478E+02
142 -0.13447422E+02 0.94301310E+00 0.19083342E+02
143 -0.12914312E+02 0.53311039E+00 0.25846292E+02
144 -0.12688385E+02 0.22592665E+00 0.34629575E+02
145 -0.12586292E+02 0.10209304E+00 0.45982506E+02
146 -0.12537138E+02 0.49153949E-01 0.60541870E+02
147 -0.12512251E+02 0.24886962E-01 0.79052311E+02
148 -0.12499130E+02 0.13120790E-01 0.10237890E+03
149 -0.12491977E+02 0.71529953E-02 0.13151512E+03
150 -0.12487965E+02 0.40122799E-02 0.16758667E+03
151 -0.12485658E+02 0.23073445E-02 0.21185080E+03
152 -0.12484301E+02 0.13568134E-02 0.26569000E+03
153 -0.12483487E+02 0.81429719E-03 0.33059932E+03
154 -0.12482989E+02 0.49805995E-03 0.40816619E+03
155 -0.12482678E+02 0.31013264E-03 0.50004228E+03
156 -0.12482482E+02 0.19643493E-03 0.60790668E+03
157 -0.12482356E+02 0.12647634E-03 0.73342058E+03
158 -0.12482273E+02 0.82734485E-04 0.87817354E+03
159 -0.12482218E+02 0.54960988E-04 0.10436224E+04
160 -0.12482181E+02 0.37063077E-04 0.12310243E+04
>> Charges saved for restart in charges.bin
161 -0.12482155E+02 0.25362397E-04 0.14413650E+04
162 -0.12482138E+02 0.17605603E-04 0.16752866E+04
163 -0.12482125E+02 0.12392927E-04 0.19330154E+04
164 -0.12482117E+02 0.88431116E-05 0.22142954E+04
165 -0.12482110E+02 0.63941220E-05 0.25183289E+04
166 -0.12482106E+02 0.46829944E-05 0.28437296E+04
167 -0.12482102E+02 0.34724601E-05 0.31884902E+04
168 -0.12482099E+02 0.26055690E-05 0.35499685E+04
169 -0.12482097E+02 0.19772974E-05 0.39248938E+04
170 -0.12482096E+02 0.15165738E-05 0.43093957E+04
171 -0.12482095E+02 0.11747685E-05 0.46990569E+04
172 -0.12482094E+02 0.91824866E-06 0.50889875E+04
173 -0.12482093E+02 0.72350407E-06 0.54739225E+04
174 -0.12482093E+02 0.57392944E-06 0.58483376E+04
175 -0.12482092E+02 0.45767134E-06 0.62065811E+04
176 -0.12482092E+02 0.36618260E-06 0.65430171E+04
177 -0.12482091E+02 0.29323166E-06 0.68521754E+04
178 -0.12482091E+02 0.23422388E-06 0.71289010E+04
179 -0.12482091E+02 0.18573115E-06 0.73684995E+04
180 -0.12482091E+02 0.14515857E-06 0.75668708E+04
>> Charges saved for restart in charges.bin
181 -0.12482091E+02 0.11051005E-06 0.77206265E+04
182 -0.12482091E+02 0.80217324E-07 0.78271865E+04
183 -0.12482091E+02 0.53016953E-07 0.78848505E+04
184 -0.12482091E+02 0.27855252E-07 0.78928414E+04
185 -0.12482091E+02 0.38151988E-08 0.78513204E+04
186 -0.12482091E+02 -0.19942739E-07 0.77613720E+04
187 -0.12482091E+02 -0.44231710E-07 0.76249608E+04
188 -0.12482091E+02 -0.69889968E-07 0.74448628E+04
189 -0.12482091E+02 -0.97829197E-07 0.72245730E+04
190 -0.12482091E+02 -0.12909113E-06 0.69681951E+04
191 -0.12482091E+02 -0.16491552E-06 0.66803174E+04
192 -0.12482091E+02 -0.20682209E-06 0.63658795E+04
193 -0.12482092E+02 -0.25671993E-06 0.60300362E+04
194 -0.12482092E+02 -0.31705110E-06 0.56780220E+04
195 -0.12482092E+02 -0.39098389E-06 0.53150232E+04
196 -0.12482093E+02 -0.48267965E-06 0.49460591E+04
197 -0.12482093E+02 -0.59765772E-06 0.45758778E+04
198 -0.12482094E+02 -0.74330821E-06 0.42088677E+04
199 -0.12482095E+02 -0.92960946E-06 0.38489870E+04
200 -0.12482096E+02 -0.11701462E-05 0.34997125E+04
>> Charges saved for restart in charges.bin
201 -0.12482098E+02 -0.14835609E-05 0.31640059E+04
202 -0.12482100E+02 -0.18956421E-05 0.28442993E+04
203 -0.12482102E+02 -0.24423438E-05 0.25424963E+04
204 -0.12482105E+02 -0.31741968E-05 0.22599881E+04
205 -0.12482109E+02 -0.41627885E-05 0.19976823E+04
206 -0.12482115E+02 -0.55103629E-05 0.17560407E+04
207 -0.12482122E+02 -0.73641564E-05 0.15351257E+04
208 -0.12482132E+02 -0.99379643E-05 0.13346510E+04
209 -0.12482146E+02 -0.13544876E-04 0.11540348E+04
210 -0.12482164E+02 -0.18647353E-04 0.99245407E+03
211 -0.12482190E+02 -0.25934531E-04 0.84889701E+03
212 -0.12482227E+02 -0.36442613E-04 0.72221296E+03
213 -0.12482279E+02 -0.51744117E-04 0.61115830E+03
214 -0.12482353E+02 -0.74248341E-04 0.51443755E+03
215 -0.12482460E+02 -0.10768332E-03 0.43073915E+03
216 -0.12482618E+02 -0.15787754E-03 0.35876563E+03
217 -0.12482852E+02 -0.23404283E-03 0.29725838E+03
218 -0.12483203E+02 -0.35090739E-03 0.24501687E+03
219 -0.12483736E+02 -0.53231228E-03 0.20091308E+03
220 -0.12484553E+02 -0.81737164E-03 0.16390127E+03
>> Charges saved for restart in charges.bin
221 -0.12485824E+02 -0.12712110E-02 0.13302395E+03
222 -0.12487828E+02 -0.20040613E-02 0.10741429E+03
223 -0.12491034E+02 -0.32059868E-02 0.86295917E+02
224 -0.12496246E+02 -0.52117062E-02 0.68980358E+02
225 -0.12504871E+02 -0.86252222E-02 0.54862870E+02
226 -0.12519439E+02 -0.14567664E-01 0.43417012E+02
227 -0.12544628E+02 -0.25188996E-01 0.34188414E+02
228 -0.12589395E+02 -0.44766991E-01 0.26787999E+02
229 -0.12671544E+02 -0.82149489E-01 0.20884643E+02
230 -0.12827741E+02 -0.15619634E+00 0.16195754E+02
231 -0.13133842E+02 -0.30610135E+00 0.12464540E+02
232 -0.13719109E+02 -0.58526698E+00 0.93340700E+01
233 -0.14420957E+02 -0.70184842E+00 0.57310892E+01
234 -0.12933468E+02 0.14874894E+01 0.19467783E+01
235 -0.11856350E+02 0.10771176E+01 0.12707890E+01
236 -0.11833501E+02 0.22849854E-01 0.11150866E+01
237 -0.11829442E+02 0.40581693E-02 0.83882090E+00
238 -0.11823290E+02 0.61521444E-02 0.68010942E+00
239 -0.11821578E+02 0.17118167E-02 0.54351302E+00
240 -0.11821872E+02 -0.29392271E-03 0.44092806E+00
>> Charges saved for restart in charges.bin
241 -0.11823933E+02 -0.20608070E-02 0.36243935E+00
242 -0.11827207E+02 -0.32739646E-02 0.30315781E+00
243 -0.11831280E+02 -0.40729535E-02 0.25904893E+00
244 -0.11835884E+02 -0.46042639E-02 0.22699834E+00
245 -0.11840897E+02 -0.50129388E-02 0.20468090E+00
246 -0.11846333E+02 -0.54354307E-02 0.19048187E+00
247 -0.11852346E+02 -0.60131791E-02 0.18348619E+00
248 -0.11859281E+02 -0.69353819E-02 0.18361761E+00
249 -0.11867812E+02 -0.85307133E-02 0.18633485E+00
250 -0.11855621E+02 0.12191071E-01 0.19951805E+00
>> Charges saved for restart in charges.bin
WARNING!
-> SCC is NOT converged, maximal SCC iterations exceeded
--------------------------------------------------------------------------------
DFTB+ running times cpu [s] wall clock [s]
--------------------------------------------------------------------------------
Pre-SCC initialisation + 0.08 ( 0.2%) 0.04 ( 0.2%)
SCC + 52.49 ( 99.8%) 20.34 ( 99.8%)
--------------------------------------------------------------------------------
Missing + 0.00 ( 0.0%) 0.00 ( 0.0%)
Total = 52.58 (100.0%) 20.38 (100.0%)
--------------------------------------------------------------------------------
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