Na-{C,H} parameters #2
Description
Something seems off with the Na-C or Na-H parameters
Details
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%)
--------------------------------------------------------------------------------
Details
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%)
--------------------------------------------------------------------------------