Na-{C,H} parameters

[awvwgk]

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%)
--------------------------------------------------------------------------------