[DFTB-Plus-User] MD simulation get stuck without errors
Xiuyuan Li
18801188299 at 163.com
Mon Sep 14 12:42:16 CEST 2020
Dear Bálint,
I'm really grateful for your advice,
and that kind of problems has disappeared since then,
thank you very much.
However, now I'm faced with new and common problem,
my MD simulations always stop due to big SCC error,
it seems that SCC cannot converge even after 1000 steps,
resulting in the simulations of 30000-40000 steps while I want 100000 steps.
Following is the beginning of detail.out
Fermi distribution function
MD step: 31622
********************************************************************************
iSCC Total electronic Diff electronic SCC error
1000 -0.65399257E+03 -0.38160946E+00 0.34772170E+00
********************************************************************************
Coordinates of moved atoms (au):
1 19.23456212 1.63466518 -5.08448480
2 16.69984377 7.62345192 -3.73919844
3 14.32867567 7.37701609 -2.73075288
4 14.21886357 4.25720219 -3.42954251
5 12.55712662 8.87427274 -3.64248111
..
Someone tells me that I'd better divide the calculation into several parts instead of completing a simulation in one time.
Any other suggetion will be appreciated.
Best regards,
Lee
At 2020-08-27 19:30:15, "Bálint Aradi" <aradi at uni-bremen.de> wrote:
>Dear Lee,
>
>unfortunately, this can have various reasons. Without further details,
>I'd suggest first to set the QR eigensolver
>
>Solver = QR {}
>
>to check, whether it is an instability in the eigensolver you use
>(happens sometimes...)
>
> Best regards,
>
> Bálint
>
>
>On 8/18/20 11:09 AM, Xiuyuan Li wrote:
>> Hello, everyone
>>
>> I performed Molecular Dynamics by DFTB+ and something happened as this
>> page mentioned,
>> (https://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/2019/002987.html)
>> but there is no final solution in that page.
>>
>> Every MD simulation got stuck after different number MD steps, the jobs
>> were running, but no new optput documents.
>> It seems not a common problem, since I can find little advice in Google.
>>
>> Please help me,
>> thanks.
>> Lee
>>
>> My input is as follows:
>>
>> Geometry = GenFormat {
>> <<< geo.gen
>> }
>>
>> Driver = VelocityVerlet {
>> TimeStep [Femtosecond] = 1
>> Thermostat = NoseHoover {
>> CouplingStrength [cm^-1] = 3000
>> Temperature [Kelvin] = TemperatureProfile {
>> constant 1 300
>> linear 45000 3000
>> }
>> AdaptFillingTemp = Yes
>> }
>> MDRestartFrequency = 3
>> }
>>
>>
>> Hamiltonian = DFTB {
>> SCC = Yes
>> ThirdOrderFull = Yes
>> MaxAngularMomentum {
>> C = "p"
>> N = "p"
>> H = "s"
>> O = "p"
>> }
>> SlaterKosterFiles = Type2FileNames {
>> Prefix = "/home-yw/users/nsyw1284/lxy/DFTB+/3ob-3-1/"
>> Separator = "-"
>> Suffix = ".skf"
>> }
>> KPointsAndWeights = {
>> 0 0 0 1
>> }
>> HCorrection = Damping {
>> Exponent = 4.05
>> }
>> HubbardDerivs = {
>> C = -0.1492
>> N = -0.1535
>> H = -0.1857
>> O = -0.1575
>> }
>> Dispersion = DftD3 {
>> Damping = BeckeJohnson {
>> a1 = 0.746
>> a2 = 4.191
>> }
>> s6 = 1.0
>> s8 = 3.209
>> }
>> }
>>
>> Analysis = {
>> MullikenAnalysis = No
>> WriteBandOut = No
>> }
>>
>> Parallel {
>> UseOmpThreads = Yes
>> }
>>
>> And this is geo.gen:
>> 304 S
>> C H N O
>> 1 1 0.8616664105E+01 0.2820077206E+01 0.3667859383E+00
>> 2 1 0.8078931888E+01 0.3620333664E+01 0.1410428657E+01
>> 3 1 0.6870067234E+01 0.3301697072E+01 0.2054126474E+01
>> 4 1 0.6200656706E+01 0.2132819008E+01 0.1681430020E+01
>> 5 1 0.6695032792E+01 0.1314065716E+01 0.6626639013E+00
>> 6 1 0.7875523094E+01 0.1673685362E+01 0.2923820015E-02
>> 7 1 0.4407648617E+01 0.3133719544E+01 0.1273863102E+02
>> 8 1 0.1004624723E+01 0.2887363133E+01 0.1626341419E+01
>> 9 1 0.1811922091E+01 0.4045796770E+01 0.1683930730E+01
>> 10 1 0.2206722603E+01 0.4607462591E+01 0.2899175084E+01
>> 11 1 0.1855291256E+01 0.3969392671E+01 0.4094150443E+01
>> 12 1 0.1104222562E+01 0.2783262780E+01 0.4091497649E+01
>> 13 1 0.6665215493E+00 0.2272427544E+01 0.2858311121E+01
>> 14 1 0.4767857935E+00 0.2425381744E+01 0.3208931446E+00
>> 15 1 0.9558954009E+01 0.4517301169E-01 0.5737948637E+01
>> 16 1 0.1009664887E+02 0.8454492917E+00 0.4694307357E+01
>> 17 1 0.1130549975E+02 0.5268516784E+00 0.4050570613E+01
>> 18 1 0.1197489770E+02 0.1045741858E+02 0.4423299227E+01
>> 19 1 0.1148055614E+02 0.9638637476E+01 0.5442060271E+01
>> 20 1 0.1030006515E+02 0.9998211560E+01 0.6101824162E+01
>> 21 1 0.8273678186E+01 0.3587423610E+00 0.6416533334E+01
>> 22 1 0.1717096798E+02 0.1124318007E+00 0.4478314269E+01
>> 23 1 0.1636366880E+02 0.1270861992E+01 0.4420725469E+01
>> 24 1 0.1596886162E+02 0.1832514555E+01 0.3205480326E+01
>> 25 1 0.1632028478E+02 0.1194429852E+01 0.2010507000E+01
>> 26 1 0.1707130190E+02 0.1110773032E+02 0.2013220926E+01
>> 27 1 0.1750901518E+02 0.1059691360E+02 0.3246411821E+01
>> 28 1 0.1769878623E+02 0.1074991836E+02 0.5783823186E+01
>> 29 1 0.6811765792E+01 0.2729675620E+01 0.1226307400E+02
>> 30 1 0.7349497943E+01 0.1929419119E+01 0.1121943132E+02
>> 31 1 0.8558362571E+01 0.2248055608E+01 0.1057573346E+02
>> 32 1 0.9227773113E+01 0.3416933677E+01 0.1094842984E+02
>> 33 1 0.8733397081E+01 0.4235687019E+01 0.1196719592E+02
>> 34 1 0.7552906806E+01 0.3876067433E+01 0.1262693605E+02
>> 35 1 0.1102078128E+02 0.2416033369E+01 -0.1087711056E+00
>> 36 1 0.1442380499E+02 0.2662389588E+01 0.1100351874E+02
>> 37 1 0.1361650761E+02 0.1503955932E+01 0.1094592942E+02
>> 38 1 0.1322170699E+02 0.9422901240E+00 0.9730685068E+01
>> 39 1 0.1357313823E+02 0.1580360141E+01 0.8535709726E+01
>> 40 1 0.1432420697E+02 0.2766489966E+01 0.8538362549E+01
>> 41 1 0.1476190818E+02 0.3277325119E+01 0.9771549026E+01
>> 42 1 0.1495164395E+02 0.3124371022E+01 0.1230896699E+02
>> 43 1 0.5869449082E+01 0.1105429318E+02 0.6891943290E+01
>> 44 1 0.5331754360E+01 0.1025401676E+02 0.7935584489E+01
>> 45 1 0.4122903506E+01 0.1057261414E+02 0.8579321339E+01
>> 46 1 0.3453505548E+01 0.6420473019E+00 0.8206592951E+01
>> 47 1 0.3947846979E+01 0.1460828584E+01 0.7187831990E+01
>> 48 1 0.5128337861E+01 0.1101254579E+01 0.6528067875E+01
>> 49 1 0.7154724917E+01 0.1074072396E+02 0.6213358607E+01
>> 50 1 -0.1742564678E+01 0.1098703417E+02 0.8151577424E+01
>> 51 1 -0.9352655462E+00 0.9828603915E+01 0.8209166256E+01
>> 52 1 -0.5404583049E+00 0.9266951343E+01 0.9424411402E+01
>> 53 1 -0.8918813480E+00 0.9905036166E+01 0.1061938470E+02
>> 54 1 -0.1642898426E+01 -0.8264319358E-02 0.1061667073E+02
>> 55 1 -0.2080611842E+01 0.5025523449E+00 0.9383479877E+01
>> 56 1 -0.2270382948E+01 0.3495476540E+00 0.6846068528E+01
>> 57 1 0.8616637936E+01 0.8369790512E+01 0.3668180782E+00
>> 58 1 0.8078905722E+01 0.9170046954E+01 0.1410460798E+01
>> 59 1 0.6870041014E+01 0.8851410402E+01 0.2054158529E+01
>> 60 1 0.6200630481E+01 0.7682532347E+01 0.1681462055E+01
>> 61 1 0.6695006599E+01 0.6863779049E+01 0.6626959476E+00
>> 62 1 0.7875496911E+01 0.7223398705E+01 0.2955894890E-02
>> 63 1 0.4407622443E+01 0.8683432846E+01 0.1273866317E+02
>> 64 1 0.1004598527E+01 0.8437076410E+01 0.1626373493E+01
>> 65 1 0.1811895893E+01 0.9595510048E+01 0.1683962806E+01
>> 66 1 0.2206696443E+01 0.1015717585E+02 0.2899207158E+01
>> 67 1 0.1855265120E+01 0.9519105917E+01 0.4094182519E+01
>> 68 1 0.1104196394E+01 0.8332976047E+01 0.4091529726E+01
>> 69 1 0.6664953629E+00 0.7822140822E+01 0.2858343199E+01
>> 70 1 0.4767595933E+00 0.7975095018E+01 0.3209252173E+00
>> 71 1 0.9558927816E+01 0.5594886264E+01 0.5737980733E+01
>> 72 1 0.1009662267E+02 0.6395162637E+01 0.4694339526E+01
>> 73 1 0.1130547359E+02 0.6076565172E+01 0.4050602795E+01
>> 74 1 0.1197492397E+02 0.4907705500E+01 0.4423267075E+01
>> 75 1 0.1148058241E+02 0.4088924291E+01 0.5442028035E+01
>> 76 1 0.1030009141E+02 0.4448498278E+01 0.6101791957E+01
>> 77 1 0.8273652015E+01 0.5908455554E+01 0.6416565486E+01
>> 78 1 0.1717094179E+02 0.5662145143E+01 0.4478346343E+01
>> 79 1 0.1636364266E+02 0.6820575367E+01 0.4420757544E+01
>> 80 1 0.1596883549E+02 0.7382227923E+01 0.3205512397E+01
>> 81 1 0.1632025864E+02 0.6744143196E+01 0.2010539081E+01
>> 82 1 0.1707132808E+02 0.5558017065E+01 0.2013188799E+01
>> 83 1 0.1750904133E+02 0.5047200333E+01 0.3246379692E+01
>> 84 1 0.1769881239E+02 0.5200205120E+01 0.5783791034E+01
>> 85 1 0.6811739581E+01 0.8279388891E+01 0.1226310607E+02
>> 86 1 0.7349471753E+01 0.7479132385E+01 0.1121946341E+02
>> 87 1 0.8558336367E+01 0.7797768893E+01 0.1057576554E+02
>> 88 1 0.9227746903E+01 0.8966646965E+01 0.1094846191E+02
>> 89 1 0.8733370874E+01 0.9785400290E+01 0.1196722803E+02
>> 90 1 0.7552880587E+01 0.9425780707E+01 0.1262696813E+02
>> 91 1 0.1102075508E+02 0.7965746611E+01 -0.1087390418E+00
>> 92 1 0.1442377874E+02 0.8212102870E+01 0.1100355083E+02
>> 93 1 0.1361648139E+02 0.7053669198E+01 0.1094596153E+02
>> 94 1 0.1322168076E+02 0.6492003386E+01 0.9730717191E+01
>> 95 1 0.1357311202E+02 0.7130073388E+01 0.8535741855E+01
>> 96 1 0.1432418071E+02 0.8316203241E+01 0.8538394654E+01
>> 97 1 0.1476188189E+02 0.8827038435E+01 0.9771581124E+01
>> 98 1 0.1495161773E+02 0.8674084284E+01 0.1230899907E+02
>> 99 1 0.5869475301E+01 0.5504579845E+01 0.6891911436E+01
>> 100 1 0.5331780486E+01 0.4704303514E+01 0.7935552661E+01
>> 101 1 0.4122929621E+01 0.5022900996E+01 0.8579289445E+01
>> 102 1 0.3453479290E+01 0.6191760673E+01 0.8206625125E+01
>> 103 1 0.3947820802E+01 0.7010541846E+01 0.7187864118E+01
>> 104 1 0.5128311738E+01 0.6650967799E+01 0.6528100144E+01
>> 105 1 0.7154751105E+01 0.5191010550E+01 0.6213326728E+01
>> 106 1 -0.1742538513E+01 0.5437320905E+01 0.8151545268E+01
>> 107 1 -0.9352393849E+00 0.4278890650E+01 0.8209134094E+01
>> 108 1 -0.5404321152E+00 0.3717238087E+01 0.9424379235E+01
>> 109 1 -0.8918551469E+00 0.4355322912E+01 0.1061935253E+02
>> 110 1 -0.1642924625E+01 0.5541448981E+01 0.1061670279E+02
>> 111 1 -0.2080638046E+01 0.6052265644E+01 0.9383511944E+01
>> 112 1 -0.2270409154E+01 0.5899260974E+01 0.6846100599E+01
>> 113 2 0.6474081915E+01 0.3946202710E+01 0.2837118280E+01
>> 114 2 0.6143076913E+01 0.4273987413E+00 0.3508510629E+00
>> 115 2 0.4399721536E+01 0.3966833288E+01 0.1203354012E+02
>> 116 2 0.2833555917E+01 0.5498913874E+01 0.2911663679E+01
>> 117 2 0.8315400147E+00 0.2285843382E+01 0.5025554516E+01
>> 118 2 -0.4574100361E+01 0.1531098540E+01 0.1292863625E+02
>> 119 2 0.1170146294E+02 0.1171375883E+01 0.3267584212E+01
>> 120 2 0.1203254380E+02 0.8751984031E+01 0.5753843583E+01
>> 121 2 0.8281685068E+01 0.1191669931E+01 0.7121842218E+01
>> 122 2 0.1534201242E+02 0.2723954310E+01 0.3192996940E+01
>> 123 2 0.1734397819E+02 0.1061030193E+02 0.1079166034E+01
>> 124 2 0.1725545685E+02 0.9855532342E+01 0.6226461953E+01
>> 125 2 0.8954347798E+01 0.1603549977E+01 0.9792741627E+01
>> 126 2 0.9285352990E+01 0.5122353997E+01 0.1227900862E+02
>> 127 2 0.1102870843E+02 0.1582919744E+01 0.5963199117E+00
>> 128 2 0.1259487364E+02 0.5083885537E-01 0.9718196528E+01
>> 129 2 0.1459688944E+02 0.3263909345E+01 0.7604305663E+01
>> 130 2 0.2000253010E+02 0.4018654236E+01 -0.2987761298E+00
>> 131 2 0.3726940437E+01 0.9928089801E+01 0.9362307670E+01
>> 132 2 0.3395859193E+01 0.2347482076E+01 0.6876049092E+01
>> 133 2 0.7146717964E+01 0.9907796511E+01 0.5508049595E+01
>> 134 2 0.8639091740E-01 0.8375511592E+01 0.9436894769E+01
>> 135 2 -0.1915574634E+01 0.4891640689E+00 0.1155072563E+02
>> 136 2 -0.1827053556E+01 0.1243933697E+01 0.6403429800E+01
>> 137 2 0.6474055709E+01 0.9495916087E+01 0.2837150296E+01
>> 138 2 0.6143050770E+01 0.5977112048E+01 0.3508831015E+00
>> 139 2 0.4399695354E+01 0.9516546608E+01 0.1203357230E+02
>> 140 2 0.2833529760E+01 0.1104862713E+02 0.2911695733E+01
>> 141 2 0.8315138446E+00 0.7835556664E+01 0.5025586600E+01
>> 142 2 -0.4574126548E+01 0.7080811816E+01 0.1292866832E+02
>> 143 2 0.1170143671E+02 0.6721089528E+01 0.3267616490E+01
>> 144 2 0.1203257002E+02 0.3202270801E+01 0.5753811288E+01
>> 145 2 0.8281658911E+01 0.6741383157E+01 0.7121874315E+01
>> 146 2 0.1534198626E+02 0.8273667657E+01 0.3193028990E+01
>> 147 2 0.1734400436E+02 0.5060588659E+01 0.1079133915E+01
>> 148 2 0.1725548299E+02 0.4305819088E+01 0.6226429761E+01
>> 149 2 0.8954321550E+01 0.7153263216E+01 0.9792773734E+01
>> 150 2 0.9285326812E+01 0.1067206724E+02 0.1227904075E+02
>> 151 2 0.1102868219E+02 0.7132632908E+01 0.5963518822E+00
>> 152 2 0.1259484741E+02 0.5600552118E+01 0.9718228624E+01
>> 153 2 0.1459686318E+02 0.8813622570E+01 0.7604337744E+01
>> 154 2 0.2000250385E+02 0.9568367488E+01 -0.2987440616E+00
>> 155 2 0.3726966525E+01 0.4378376722E+01 0.9362275815E+01
>> 156 2 0.3395833117E+01 0.7897195320E+01 0.6876080997E+01
>> 157 2 0.7146744136E+01 0.4358083041E+01 0.5508017805E+01
>> 158 2 0.8641710225E-01 0.2825798329E+01 0.9436862585E+01
>> 159 2 -0.1915600859E+01 0.6038877367E+01 0.1155075769E+02
>> 160 2 -0.1827079760E+01 0.6793647021E+01 0.6403461875E+01
>> 161 3 0.8753583692E+01 0.4832433075E+01 0.1817481304E+01
>> 162 3 0.4969262268E+01 0.1709882876E+01 0.2324813961E+01
>> 163 3 0.2787099191E+01 0.8335156825E+00 0.1194133208E+02
>> 164 3 0.2280469686E+01 0.4668666201E+01 0.4601422566E+00
>> 165 3 0.2255743976E+01 0.4604320010E+01 0.5326842661E+01
>> 166 3 -0.1725734689E+00 0.1085100423E+01 0.2876488949E+01
>> 167 3 0.9421979070E+01 0.2057553891E+01 0.4287325802E+01
>> 168 3 0.1320630447E+02 0.1003454195E+02 0.3779903915E+01
>> 169 3 0.9894188003E+01 0.9157928262E+01 0.7213758389E+01
>> 170 3 0.1589509879E+02 0.1893719254E+01 0.5644514851E+01
>> 171 3 0.1591978809E+02 0.1829346210E+01 0.7778302858E+00
>> 172 3 0.1834814355E+02 0.9409618050E+01 0.3228244113E+01
>> 173 3 0.6674845857E+01 0.7173199145E+00 0.1081237871E+02
>> 174 3 0.1045916733E+02 0.3839870016E+01 0.1030504568E+02
>> 175 3 0.1264133063E+02 0.4716237082E+01 0.6885277062E+00
>> 176 3 0.1314796021E+02 0.8810864219E+00 0.1216971793E+02
>> 177 3 0.1317268562E+02 0.9454330957E+00 0.7303017312E+01
>> 178 3 0.1560100340E+02 0.4464652075E+01 0.9753370950E+01
>> 179 3 0.6006424545E+01 0.9041912374E+01 0.8342565873E+01
>> 180 3 0.2222098939E+01 0.1064923986E+01 0.8849988478E+01
>> 181 3 0.5534215095E+01 0.1941537722E+01 0.5416133604E+01
>> 182 3 -0.4666956496E+00 0.9205746584E+01 0.6985376870E+01
>> 183 3 -0.4913847623E+00 0.9270120145E+01 0.1185206161E+02
>> 184 3 -0.2919740335E+01 0.1689847772E+01 0.9401647894E+01
>> 185 3 0.8753557549E+01 0.1038214633E+02 0.1817513503E+01
>> 186 3 0.4969236059E+01 0.7259596165E+01 0.2324846005E+01
>> 187 3 0.2787073032E+01 0.6383229149E+01 0.1194136407E+02
>> 188 3 0.2280443457E+01 0.1021837950E+02 0.4601743315E+00
>> 189 3 0.2255717854E+01 0.1015403323E+02 0.5326874746E+01
>> 190 3 -0.1725996660E+00 0.6634813709E+01 0.2876521030E+01
>> 191 3 0.9421952732E+01 0.7607267155E+01 0.4287357997E+01
>> 192 3 0.1320633073E+02 0.4484828890E+01 0.3779871723E+01
>> 193 3 0.9894214284E+01 0.3608214836E+01 0.7213726075E+01
>> 194 3 0.1589507262E+02 0.7443432594E+01 0.5644546933E+01
>> 195 3 0.1591976200E+02 0.7379059542E+01 0.7778623547E+00
>> 196 3 0.1834816966E+02 0.3859904752E+01 0.3228211982E+01
>> 197 3 0.6674819754E+01 0.6267033117E+01 0.1081241086E+02
>> 198 3 0.1045914117E+02 0.9389583282E+01 0.1030507782E+02
>> 199 3 0.1264130438E+02 0.1026595033E+02 0.6885598171E+00
>> 200 3 0.1314793402E+02 0.6430799668E+01 0.1216975003E+02
>> 201 3 0.1317265945E+02 0.6495146304E+01 0.7303049469E+01
>> 202 3 0.1560097713E+02 0.1001436538E+02 0.9753403026E+01
>> 203 3 0.6006450540E+01 0.3492199087E+01 0.8342534128E+01
>> 204 3 0.2222072654E+01 0.6614637435E+01 0.8850020549E+01
>> 205 3 0.5534188920E+01 0.7491250930E+01 0.5416165845E+01
>> 206 3 -0.4666695097E+00 0.3656033291E+01 0.6985344719E+01
>> 207 3 -0.4913584998E+00 0.3720406916E+01 0.1185202944E+02
>> 208 3 -0.2919766569E+01 0.7239561048E+01 0.9401679981E+01
>> 209 4 0.9664446690E+01 0.5286912073E+01 0.1165749139E+01
>> 210 4 0.8277026409E+01 0.5450361360E+01 0.2855486300E+01
>> 211 4 0.4190810762E+01 0.2615643504E+01 0.2803226425E+01
>> 212 4 0.4728074963E+01 0.5268663943E+00 0.2365632228E+01
>> 213 4 0.2339832990E+01 -0.3863819108E+00 0.1196236277E+02
>> 214 4 0.3481698681E+01 0.1264565560E+01 0.1106064022E+02
>> 215 4 -0.3143912420E+01 0.4027273677E+01 0.1249161193E+02
>> 216 4 0.2651640319E+01 0.5907627972E+01 0.5355512828E+00
>> 217 4 0.2280162040E+01 0.3999813196E+01 0.6370111157E+01
>> 218 4 0.2555107337E+01 0.5865971802E+01 0.5240236716E+01
>> 219 4 -0.7193837066E+00 0.7499545286E+00 0.3898602270E+01
>> 220 4 -0.2515820511E+00 0.3919942578E+00 0.1783920082E+01
>> 221 4 0.8511169952E+01 0.2512027982E+01 0.4939129079E+01
>> 222 4 0.9898482760E+01 0.2675495762E+01 0.3249302792E+01
>> 223 4 0.1398467595E+02 0.1094034539E+02 0.3301442386E+01
>> 224 4 0.1344758361E+02 0.8851544424E+01 0.3739125202E+01
>> 225 4 0.1034155119E+02 0.7938064035E+01 0.7192713406E+01
>> 226 4 0.9199506989E+01 0.9588898338E+01 0.8094420636E+01
>> 227 4 0.1582508765E+02 0.1252224582E+01 0.6663402723E+01
>> 228 4 0.1552400930E+02 0.3132704803E+01 0.5569139375E+01
>> 229 4 0.1589541217E+02 0.1224862753E+01 -0.2654527027E+00
>> 230 4 0.1562033107E+02 0.3090973287E+01 0.8644727764E+00
>> 231 4 0.1889489929E+02 0.9074426392E+01 0.2206116327E+01
>> 232 4 0.1842725358E+02 0.8716592545E+01 0.4320855550E+01
>> 233 4 0.5763982984E+01 0.2628410350E+00 0.1146411113E+02
>> 234 4 0.7151402682E+01 0.9939170731E-01 0.9774373468E+01
>> 235 4 0.1123761896E+02 0.2934109615E+01 0.9826633009E+01
>> 236 4 0.1070035433E+02 0.5022886572E+01 0.1026422740E+02
>> 237 4 0.1308859661E+02 0.5936134755E+01 0.6674969017E+00
>> 238 4 0.1194673128E+02 0.4285187087E+01 0.1569219609E+01
>> 239 4 0.1857234263E+02 0.1522478785E+01 0.1382483805E+00
>> 240 4 0.1277673705E+02 0.1074155126E+02 0.1209437307E+02
>> 241 4 0.1314826736E+02 0.1549940335E+01 0.6259749076E+01
>> 242 4 0.1287332273E+02 -0.3162188276E+00 0.7389622781E+01
>> 243 4 0.1614781304E+02 0.4799798008E+01 0.8731257314E+01
>> 244 4 0.1568001281E+02 0.5157758055E+01 0.1084593986E+02
>> 245 4 0.6917233788E+01 0.8587438737E+01 0.7690762468E+01
>> 246 4 0.5529921162E+01 0.8423970214E+01 0.9380588847E+01
>> 247 4 0.1443727589E+01 0.1591206761E+00 0.9328450394E+01
>> 248 4 0.1980819810E+01 0.2247921545E+01 0.8890766981E+01
>> 249 4 0.5086851834E+01 0.3161401913E+01 0.5437178238E+01
>> 250 4 0.6228896333E+01 0.1510567472E+01 0.4535471609E+01
>> 251 4 -0.3966847079E+00 0.9847241118E+01 0.5966488902E+01
>> 252 4 -0.9560602258E-01 0.7966761067E+01 0.7060752432E+01
>> 253 4 -0.4670085305E+00 0.9874604100E+01 0.1289534430E+02
>> 254 4 -0.1919282831E+00 0.8008492917E+01 0.1176541966E+02
>> 255 4 -0.3466495479E+01 0.2025039399E+01 0.1042377602E+02
>> 256 4 -0.2998851137E+01 0.2382873185E+01 0.8309036468E+01
>> 257 4 0.9664420436E+01 0.1083662544E+02 0.1165781256E+01
>> 258 4 0.8277000385E+01 0.1100007448E+02 0.2855518636E+01
>> 259 4 0.4190784485E+01 0.8165356744E+01 0.2803258465E+01
>> 260 4 0.4728048847E+01 0.6076579669E+01 0.2365664300E+01
>> 261 4 0.2339806984E+01 0.5163331507E+01 0.1196239467E+02
>> 262 4 0.3481672421E+01 0.6814279206E+01 0.1106067221E+02
>> 263 4 -0.3143938700E+01 0.9576986993E+01 0.1249164398E+02
>> 264 4 0.2651666487E+01 0.3579146910E+00 0.5355191437E+00
>> 265 4 0.2280135863E+01 0.9549526414E+01 0.6370143238E+01
>> 266 4 0.2555081267E+01 0.1141568501E+02 0.5240268810E+01
>> 267 4 -0.7194099082E+00 0.6299667817E+01 0.3898634350E+01
>> 268 4 -0.2516082503E+00 0.5941707546E+01 0.1783952162E+01
>> 269 4 0.8511143377E+01 0.8061740954E+01 0.4939161129E+01
>> 270 4 0.9898456531E+01 0.8225209260E+01 0.3249335170E+01
>> 271 4 0.1398470220E+02 0.5390632308E+01 0.3301410153E+01
>> 272 4 0.1344760987E+02 0.3301831358E+01 0.3739093024E+01
>> 273 4 0.1034157765E+02 0.2388350675E+01 0.7192681005E+01
>> 274 4 0.9199533149E+01 0.4039184724E+01 0.8094388312E+01
>> 275 4 0.1582506143E+02 0.6801937872E+01 0.6663434770E+01
>> 276 4 0.1552398315E+02 0.8682418147E+01 0.5569171493E+01
>> 277 4 0.1589538607E+02 0.6774576069E+01 -0.2654206254E+00
>> 278 4 0.1562030501E+02 0.8640686631E+01 0.8645048199E+00
>> 279 4 0.1889492546E+02 0.3524713137E+01 0.2206084214E+01
>> 280 4 0.1842727960E+02 0.3166879188E+01 0.4320823388E+01
>> 281 4 0.5763956750E+01 0.5812554331E+01 0.1146414316E+02
>> 282 4 0.7151376803E+01 0.5649104735E+01 0.9774405822E+01
>> 283 4 0.1123759274E+02 0.8483822883E+01 0.9826665055E+01
>> 284 4 0.1070032827E+02 0.1057259982E+02 0.1026425972E+02
>> 285 4 0.1308857034E+02 0.1148584801E+02 0.6675290542E+00
>> 286 4 0.1194670503E+02 0.9834900306E+01 0.1569251705E+01
>> 287 4 0.1857231647E+02 0.7072192012E+01 0.1382804966E+00
>> 288 4 0.1277676320E+02 0.5191837937E+01 0.1209434093E+02
>> 289 4 0.1314824118E+02 0.7099653531E+01 0.6259781222E+01
>> 290 4 0.1287329658E+02 0.5233494380E+01 0.7389654968E+01
>> 291 4 0.1614778684E+02 0.1034951123E+02 0.8731289404E+01
>> 292 4 0.1567998651E+02 0.1070747140E+02 0.1084597191E+02
>> 293 4 0.6917259728E+01 0.3037725320E+01 0.7690730739E+01
>> 294 4 0.5529947072E+01 0.2874257035E+01 0.9380557125E+01
>> 295 4 0.1443701333E+01 0.5708834215E+01 0.9328482698E+01
>> 296 4 0.1980793487E+01 0.7797634992E+01 0.8890798777E+01
>> 297 4 0.5086825768E+01 0.8711115167E+01 0.5437210631E+01
>> 298 4 0.6228869939E+01 0.7060280648E+01 0.4535503709E+01
>> 299 4 -0.3966586429E+00 0.4297527772E+01 0.5966456711E+01
>> 300 4 -0.9557979437E-01 0.2417047803E+01 0.7060720337E+01
>> 301 4 -0.4669822564E+00 0.4324890889E+01 0.1289531212E+02
>> 302 4 -0.1919019732E+00 0.2458779700E+01 0.1176538751E+02
>> 303 4 -0.3466521721E+01 0.7574752628E+01 0.1042380811E+02
>> 304 4 -0.2998877397E+01 0.7932586483E+01 0.8309068572E+01
>> 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
>> 0.2092276234E+02 -0.1525510275E-04 -0.4205644433E+00
>> -0.5236855605E-04 0.1109942657E+02 0.6421911540E-04
>> -0.5494306550E+01 0.5476082652E-04 0.1305039220E+02
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>
>
>--
>Dr. Bálint Aradi
>Bremen Center for Computational Materials Science, University of Bremen
>http://www.bccms.uni-bremen.de/cms/people/b-aradi/
>
>_______________________________________________
>DFTB-Plus-User mailing list
>DFTB-Plus-User at mailman.zfn.uni-bremen.de
>https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
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