Hi all,<br><br>Could anyone give me some advices on how to make SCC calculations converge, and if possible more quickly?<br><br> I was trying to optimize some charged systems containing several hundreds of atoms. But the calculations are very hard to converge. I tried to use 2nd order MP scheme with higher electronic temperature ( 1000 Kelvin). The SCC calculation converged well at first but failed quickly after several CG or Steepest Descenct steps. I am not sure the relaxed configuration is really the correct one with such a high temperature. I also tried to using other mixing schemes such as Anderson and DIIS. Both of them doesn't work. It is appreciable for your help.<br>
<br>Lin<br clear="all"><br><br>An example of my input files with least number of atoms is listed below. <br><br>BTW: I can use non-SCC method to successfully optimize it within 500 CG-steps.<br><br>Geometry = GenFormat {<br>
323 C<br> C<br> 1 1 -0.4130900273E+01 -0.4819427369E+00 -0.5886368546E+01<br> 2 1 -0.4479699602E+01 -0.2624340084E+01 -0.4480786736E+01<br> 3 1 -0.5885830939E+01 -0.4822751731E+00 -0.4131736443E+01<br>
4 1 -0.5288147005E+01 0.1065900495E+00 -0.5288711996E+01<br> 5 1 -0.4931104800E+01 0.1481300585E+01 -0.4931292006E+01<br> 6 1 -0.4807913632E+00 -0.4130776159E+01 -0.5886327286E+01<br> 7 1 -0.4809954048E+00 -0.5885727441E+01 -0.4131778027E+01<br>
8 1 -0.2623374165E+01 -0.4480156478E+01 -0.4480890637E+01<br> 9 1 -0.2338403121E+01 -0.2338959141E+01 -0.5997162109E+01<br> 10 1 -0.1331995247E+01 -0.1332371399E+01 -0.6057813372E+01<br> 11 1 -0.1824424093E+01 -0.3660632648E+01 -0.5433037048E+01<br>
12 1 -0.8051252093E+00 -0.2591570468E+01 -0.4268485095E+01<br> 13 1 -0.3660300165E+01 -0.1825331931E+01 -0.5432982418E+01<br> 14 1 -0.2591442273E+01 -0.8058450634E+00 -0.4268557064E+01<br> 15 1 -0.3089055459E+01 0.5687463967E+00 -0.6028091483E+01<br>
16 1 -0.5686908713E+00 0.3088962350E+01 -0.6028035529E+01<br> 17 1 -0.1847557229E+01 -0.5452045571E-01 -0.5377074291E+01<br> 18 1 -0.8941784506E+00 0.8943803551E+00 -0.4577853649E+01<br> 19 1 -0.3582035705E+01 0.1730422192E+01 -0.5344604975E+01<br>
20 1 -0.2736552380E+01 0.2736221241E+01 -0.4563232211E+01<br> 21 1 -0.1730667430E+01 0.3581677770E+01 -0.5344667752E+01<br> 22 1 -0.1481908569E+01 0.4930779034E+01 -0.4931413586E+01<br> 23 1 0.1079231341E+00 -0.5287876483E+01 -0.5288630212E+01<br>
24 1 0.1482527593E+01 -0.4930587791E+01 -0.4931014839E+01<br> 25 1 0.5697860187E+00 -0.3088751206E+01 -0.6027920246E+01<br> 26 1 0.3090178655E+01 -0.5685654685E+00 -0.6027378075E+01<br> 27 1 0.1731533608E+01 -0.3581510405E+01 -0.5344260586E+01<br>
28 1 0.2737282186E+01 -0.2736108028E+01 -0.4562588162E+01<br> 29 1 -0.5389700594E-01 -0.1847525818E+01 -0.5376963377E+01<br> 30 1 0.8950159575E+00 -0.8942135219E+00 -0.4577643237E+01<br> 31 1 0.1333166937E+01 0.1332607865E+01 -0.6057489551E+01<br>
32 1 0.2339527568E+01 0.2339216868E+01 -0.5996638620E+01<br> 33 1 0.1848564178E+01 0.5472855216E-01 -0.5376642810E+01<br> 34 1 0.2592253568E+01 0.8059936617E+00 -0.4267969684E+01<br> 35 1 0.5488958982E-01 0.1847731568E+01 -0.5376955146E+01<br>
36 1 0.8058614526E+00 0.2591701306E+01 -0.4268280518E+01<br> 37 1 0.4817595738E+00 0.4131012131E+01 -0.5886207001E+01<br> 38 1 0.1825357391E+01 0.3660926291E+01 -0.5432696747E+01<br> 39 1 0.2623992609E+01 0.4480381266E+01 -0.4480319671E+01<br>
40 1 -0.1072079530E+00 0.5288106665E+01 -0.5288665079E+01<br> 41 1 0.4814052864E+00 0.5885882568E+01 -0.4131653046E+01<br> 42 1 0.3582961346E+01 -0.1730263399E+01 -0.5343743380E+01<br> 43 1 0.4931913101E+01 -0.1481139834E+01 -0.4930114093E+01<br>
44 1 0.4131980510E+01 0.4821269179E+00 -0.5885445582E+01<br> 45 1 0.5289072635E+01 -0.1064503339E+00 -0.5287510772E+01<br> 46 1 0.5886569136E+01 0.4824167701E+00 -0.4130484023E+01<br> 47 1 0.3661317636E+01 0.1825559178E+01 -0.5432212342E+01<br>
48 1 0.4480528751E+01 0.2624583270E+01 -0.4479896472E+01<br> 49 1 -0.4479735157E+01 -0.4480585683E+01 -0.2624999393E+01<br> 50 1 -0.4130787419E+01 -0.5886510874E+01 -0.4827934570E+00<br> 51 1 -0.5885721846E+01 -0.4131893002E+01 -0.4827203472E+00<br>
52 1 -0.5996546791E+01 -0.2339682894E+01 -0.2339822443E+01<br> 53 1 -0.5432268938E+01 -0.1825704096E+01 -0.3661452462E+01<br> 54 1 -0.4268287933E+01 -0.8060505938E+00 -0.2592030368E+01<br> 55 1 -0.5432216660E+01 -0.3661364234E+01 -0.1826092936E+01<br>
56 1 -0.4268225712E+01 -0.2592201670E+01 -0.8062230941E+00<br> 57 1 -0.6057720363E+01 -0.1333273871E+01 -0.1333210455E+01<br> 58 1 -0.6028033481E+01 0.5682793042E+00 -0.3089660045E+01<br> 59 1 -0.5344768055E+01 0.1730218157E+01 -0.3582247771E+01<br>
60 1 -0.4563582075E+01 0.2736118376E+01 -0.2736555701E+01<br> 61 1 -0.5377121912E+01 -0.5506934642E-01 -0.1848217734E+01<br> 62 1 -0.4578177643E+01 0.8940160093E+00 -0.8945944788E+00<br> 63 1 -0.6028460696E+01 0.3088797324E+01 -0.5688172040E+00<br>
64 1 -0.5345041735E+01 0.3581593730E+01 -0.1730636767E+01<br> 65 1 -0.4931683943E+01 0.4930665835E+01 -0.1481569854E+01<br> 66 1 -0.2338557128E+01 -0.5996918221E+01 -0.2339970485E+01<br> 67 1 -0.1824602519E+01 -0.5432569902E+01 -0.3661593617E+01<br>
68 1 -0.8051490988E+00 -0.4268379315E+01 -0.2591982802E+01<br> 69 1 -0.1332184985E+01 -0.6057954587E+01 -0.1333317644E+01<br> 70 1 -0.3660408614E+01 -0.5432978599E+01 -0.1826219841E+01<br> 71 1 -0.2591366394E+01 -0.4268704914E+01 -0.8061884218E+00<br>
72 1 -0.3702950309E+01 -0.3703683969E+01 -0.3704180759E+01<br> 73 1 -0.2645714951E+01 -0.2646251689E+01 -0.2646417422E+01<br> 74 1 -0.1785813284E+01 -0.1786237864E+01 -0.3503050660E+01<br> 75 1 -0.8674965020E+00 -0.8678162056E+00 -0.2654728534E+01<br>
76 1 -0.1785837494E+01 -0.3503073306E+01 -0.1786541454E+01<br> 77 1 -0.8675083748E+00 -0.2654933028E+01 -0.8678808618E+00<br> 78 1 -0.3502717638E+01 -0.1786519985E+01 -0.1786556888E+01<br> 79 1 -0.2654707492E+01 -0.8680444383E+00 -0.8679700325E+00<br>
80 1 -0.3429337907E+01 -0.3102713729E-01 -0.3429650639E+01<br> 81 1 -0.2676504964E+01 0.9715840361E+00 -0.2676547380E+01<br> 82 1 -0.1799230033E+01 0.1799113536E+01 -0.3613924458E+01<br> 83 1 -0.9719196890E+00 0.2676475872E+01 -0.2676506894E+01<br>
84 1 -0.1763538701E+01 0.2488272069E-01 -0.1763663888E+01<br> 85 1 -0.8836622900E+00 0.8835852353E+00 -0.8836504545E+00<br> 86 1 -0.3614158354E+01 0.1798939864E+01 -0.1799341754E+01<br> 87 1 -0.2676799202E+01 0.2676319846E+01 -0.9718905500E+00<br>
88 1 -0.3569117313E+01 0.3568525194E+01 -0.3568868929E+01<br> 89 1 -0.2736976000E+01 0.4563150703E+01 -0.2736625496E+01<br> 90 1 -0.1731096960E+01 0.5344399555E+01 -0.3582355694E+01<br> 91 1 -0.5693194968E+00 0.6027823445E+01 -0.3089683663E+01<br>
92 1 -0.1799570010E+01 0.3613885771E+01 -0.1799327204E+01<br> 93 1 -0.8949067632E+00 0.4578039316E+01 -0.8945882943E+00<br> 94 1 -0.3582700833E+01 0.5344384651E+01 -0.1730697568E+01<br> 95 1 -0.3090081113E+01 0.6027828775E+01 -0.5688474429E+00<br>
96 1 0.5695077374E+00 -0.6027820179E+01 -0.3089619731E+01<br> 97 1 0.1731416537E+01 -0.5344360574E+01 -0.3581988362E+01<br> 98 1 0.2737148801E+01 -0.4563185780E+01 -0.2736011831E+01<br> 99 1 0.3089735228E+01 -0.6028165502E+01 -0.5682149373E+00<br>
100 1 -0.5405376848E-01 -0.5377131563E+01 -0.1848175829E+01<br> 101 1 0.8948296349E+00 -0.4578133117E+01 -0.8943452271E+00<br> 102 1 -0.3019878777E-01 -0.3429281772E+01 -0.3429506530E+01<br> 103 1 0.9723142983E+00 -0.2676421063E+01 -0.2676275445E+01<br>
104 1 0.1799854076E+01 -0.1799040226E+01 -0.3613516551E+01<br> 105 1 0.2676997896E+01 -0.9715658085E+00 -0.2675982768E+01<br> 106 1 0.1799732660E+01 -0.3613939439E+01 -0.1798953125E+01<br> 107 1 0.2676888322E+01 -0.2676428679E+01 -0.9713570131E+00<br>
108 1 0.2534450425E-01 -0.1763640692E+01 -0.1763531091E+01<br> 109 1 0.8838639977E+00 -0.8836117980E+00 -0.8834753960E+00<br> 110 1 0.3341086561E-03 0.6317010343E-04 -0.3623973062E+01<br> 111 1 0.8679908043E+00 0.8678921372E+00 -0.2654553509E+01<br>
112 1 0.1786445828E+01 0.1786388165E+01 -0.3502675809E+01<br> 113 1 0.2646170492E+01 0.2646396199E+01 -0.2645891077E+01<br> 114 1 0.1763888421E+01 -0.2486315762E-01 -0.1763320238E+01<br> 115 1 0.2654925750E+01 0.8680528904E+00 -0.8674961762E+00<br>
116 1 -0.2503575457E-01 0.1763665711E+01 -0.1763549533E+01<br> 117 1 0.8676451924E+00 0.2654946974E+01 -0.8677560775E+00<br> 118 1 0.3072992129E-01 0.3429387791E+01 -0.3429501614E+01<br> 119 1 0.8054945156E+00 0.4268488278E+01 -0.2591809671E+01<br>
120 1 0.1824937853E+01 0.5432736545E+01 -0.3661178350E+01<br> 121 1 0.2338634053E+01 0.5997150405E+01 -0.2339495154E+01<br> 122 1 0.1786074770E+01 0.3503183523E+01 -0.1786199026E+01<br> 123 1 0.2591434890E+01 0.4268870999E+01 -0.8057524819E+00<br>
124 1 0.5409534793E-01 0.5377151414E+01 -0.1848158395E+01<br> 125 1 0.1332086775E+01 0.6058057050E+01 -0.1333018164E+01<br> 126 1 0.3582557323E+01 -0.5344611791E+01 -0.1729946113E+01<br> 127 1 0.4931478265E+01 -0.4930946948E+01 -0.1480559741E+01<br>
128 1 0.3569594421E+01 -0.3568554968E+01 -0.3568101744E+01<br> 129 1 0.4563995038E+01 -0.2736223630E+01 -0.2735595163E+01<br> 130 1 0.5345420059E+01 -0.1730192536E+01 -0.3581048902E+01<br> 131 1 0.6028624188E+01 -0.5682255179E+00 -0.3088384979E+01<br>
132 1 0.5345130864E+01 -0.3581942877E+01 -0.1729605132E+01<br> 133 1 0.6028426472E+01 -0.3089286035E+01 -0.5676985457E+00<br> 134 1 0.3614464597E+01 -0.1799024624E+01 -0.1798625792E+01<br> 135 1 0.4578403537E+01 -0.8941332011E+00 -0.8937258185E+00<br>
136 1 0.3429947790E+01 0.3111751285E-01 -0.3428898353E+01<br> 137 1 0.4268776017E+01 0.8061027154E+00 -0.2591142990E+01<br> 138 1 0.5432961855E+01 0.1825919958E+01 -0.3660414365E+01<br> 139 1 0.5996916185E+01 0.2339915982E+01 -0.2338732714E+01<br>
140 1 0.5377510912E+01 0.5514435079E-01 -0.1847121427E+01<br> 141 1 0.6058006605E+01 0.1333476153E+01 -0.1332117840E+01<br> 142 1 0.3503051718E+01 0.1786634606E+01 -0.1785899233E+01<br> 143 1 0.4268389942E+01 0.2592377561E+01 -0.8054885333E+00<br>
144 1 0.3703513070E+01 0.3703931111E+01 -0.3703465280E+01<br> 145 1 0.4480025386E+01 0.4480883446E+01 -0.2624205990E+01<br> 146 1 0.5432394936E+01 0.3661626976E+01 -0.1825164236E+01<br> 147 1 0.5885676663E+01 0.4132237449E+01 -0.4817880422E+00<br>
148 1 0.3660435252E+01 0.5433212471E+01 -0.1825548643E+01<br> 149 1 0.4130616025E+01 0.5886827228E+01 -0.4820909934E+00<br> 150 1 -0.5287944375E+01 -0.5288928510E+01 0.1059264196E+00<br> 151 1 -0.4930763758E+01 -0.4931690649E+01 0.1480661707E+01<br>
152 1 -0.6027882372E+01 -0.3090018644E+01 0.5680620619E+00<br> 153 1 -0.5377037322E+01 -0.1848469096E+01 -0.5512367114E-01<br> 154 1 -0.4578082813E+01 -0.8949230960E+00 0.8940685461E+00<br> 155 1 -0.5344500568E+01 -0.3582725120E+01 0.1729896314E+01<br>
156 1 -0.4563360798E+01 -0.2737080678E+01 0.2735965920E+01<br> 157 1 -0.6028091905E+01 -0.5694040934E+00 0.3089047718E+01<br> 158 1 -0.6058060472E+01 0.1332123087E+01 0.1332565404E+01<br> 159 1 -0.5377395076E+01 0.1847418277E+01 0.5450535580E-01<br>
160 1 -0.4268797287E+01 0.2591410286E+01 0.8056383449E+00<br> 161 1 -0.5377255113E+01 0.5404298379E-01 0.1847633338E+01<br> 162 1 -0.4268611600E+01 0.8052648270E+00 0.2591475365E+01<br> 163 1 -0.5997170055E+01 0.2338599397E+01 0.2339118596E+01<br>
164 1 -0.5886612157E+01 0.4130754663E+01 0.4818458071E+00<br> 165 1 -0.5289028455E+01 0.5287902933E+01 -0.1068750042E+00<br> 166 1 -0.4132025084E+01 0.5885716908E+01 0.4818452594E+00<br> 167 1 -0.5433065922E+01 0.3660382942E+01 0.1825277863E+01<br>
168 1 -0.4480804417E+01 0.4479868948E+01 0.2624141691E+01<br> 169 1 -0.3088938562E+01 -0.6028523737E+01 0.5679763503E+00<br> 170 1 -0.1847493522E+01 -0.5377438788E+01 -0.5515274283E-01<br> 171 1 -0.8941712162E+00 -0.4578328669E+01 0.8942018223E+00<br>
172 1 -0.5686841003E+00 -0.6028241450E+01 0.3089355597E+01<br> 173 1 -0.3581774300E+01 -0.5345180612E+01 0.1729857376E+01<br> 174 1 -0.2736399206E+01 -0.4563790093E+01 0.2735987747E+01<br> 175 1 -0.3429221527E+01 -0.3429878253E+01 -0.3127374580E-01<br>
176 1 -0.2676401806E+01 -0.2676877057E+01 0.9714552320E+00<br> 177 1 -0.1763507466E+01 -0.1763857193E+01 0.2484209720E-01<br> 178 1 -0.8836199362E+00 -0.8837924987E+00 0.8835183534E+00<br> 179 1 -0.1799113412E+01 -0.3614331057E+01 0.1798930117E+01<br>
180 1 -0.9717684414E+00 -0.2676752721E+01 0.2676277169E+01<br> 181 1 -0.3614001087E+01 -0.1799669424E+01 0.1798863874E+01<br> 182 1 -0.2676611941E+01 -0.9721142143E+00 0.2676185847E+01<br> 183 1 -0.3624268086E+01 -0.3538104018E-03 -0.2219002347E-03<br>
184 1 -0.2654955244E+01 0.8675433437E+00 0.8675999845E+00<br> 185 1 -0.1763827984E+01 0.1763504196E+01 -0.2513020502E-01<br> 186 1 -0.8681022763E+00 0.2654782602E+01 0.8676518641E+00<br> 187 1 -0.1763736557E+01 -0.2521394418E-01 0.1763410984E+01<br>
188 1 -0.8679939362E+00 0.8677144716E+00 0.2654574028E+01<br> 189 1 -0.3503215075E+01 0.1785913577E+01 0.1786059870E+01<br> 190 1 -0.2646480621E+01 0.2645898170E+01 0.2645927334E+01<br> 191 1 -0.3429910194E+01 0.3429213152E+01 0.3068953862E-01<br>
192 1 -0.2592268223E+01 0.4268268043E+01 0.8055852841E+00<br> 193 1 -0.1848540650E+01 0.5377056336E+01 0.5446188533E-01<br> 194 1 -0.1333452200E+01 0.6057815885E+01 0.1332554559E+01<br> 195 1 -0.1786685784E+01 0.3502846009E+01 0.1786071541E+01<br>
196 1 -0.8062939899E+00 0.4268474026E+01 0.2591578239E+01<br> 197 1 -0.3661610345E+01 0.5432379107E+01 0.1825316431E+01<br> 198 1 -0.2339932556E+01 0.5996710036E+01 0.2339091188E+01<br> 199 1 0.1332936588E+01 -0.6057992032E+01 0.1332994894E+01<br>
200 1 0.1848207816E+01 -0.5377260158E+01 0.5492953696E-01<br> 201 1 0.2591988440E+01 -0.4268526649E+01 0.8061106078E+00<br> 202 1 0.2339287326E+01 -0.5996919241E+01 0.2339685933E+01<br> 203 1 0.5477077984E-01 -0.5377341320E+01 0.1847951467E+01<br>
204 1 0.8058028661E+00 -0.4268581301E+01 0.2591868216E+01<br> 205 1 0.2783468425E-03 -0.3624361356E+01 -0.4164940714E-04<br> 206 1 0.8679601726E+00 -0.2654887608E+01 0.8678611000E+00<br> 207 1 0.1763851784E+01 -0.1763597872E+01 -0.2479596248E-01<br>
208 1 0.2654893967E+01 -0.8676545384E+00 0.8680506295E+00<br> 209 1 0.1786341723E+01 -0.3503009706E+01 0.1786466750E+01<br> 210 1 0.2646084290E+01 -0.2646075247E+01 0.2646410157E+01<br> 211 1 -0.2498574569E-01 -0.1763750779E+01 0.1763539626E+01<br>
212 1 0.8677036762E+00 -0.8677860912E+00 0.2654735750E+01<br> 213 1 0.3544702522E-04 -0.1797644961E-04 0.9163462869E-05<br> 214 1 0.8835736748E+00 0.8837373856E+00 0.8836421609E+00<br> 215 1 0.1763559162E+01 0.1763853662E+01 0.2511534100E-01<br>
216 1 0.2676285275E+01 0.2676865960E+01 0.9718136503E+00<br> 217 1 0.1763569228E+01 0.2514408906E-01 0.1763681555E+01<br> 218 1 0.2676351217E+01 0.9720802493E+00 0.2676552470E+01<br> 219 1 0.2478010161E-01 0.1763684008E+01 0.1763490768E+01<br>
220 1 0.9714200697E+00 0.2676706441E+01 0.2676333463E+01<br> 221 1 -0.3710106200E-03 0.3624301643E+01 -0.1181729735E-03<br> 222 1 0.8938875329E+00 0.4578282023E+01 0.8942304869E+00<br> 223 1 0.1847304386E+01 0.5377515894E+01 -0.5484886369E-01<br>
224 1 0.3088611389E+01 0.6028723843E+01 0.5684859247E+00<br> 225 1 0.1798823828E+01 0.3614294878E+01 0.1799115971E+01<br> 226 1 0.2735901025E+01 0.4563741613E+01 0.2736237071E+01<br> 227 1 -0.5527899962E-01 0.5377250877E+01 0.1847715878E+01<br>
228 1 0.5680338310E+00 0.6028243839E+01 0.3089126394E+01<br> 229 1 0.4131536023E+01 -0.5886132619E+01 0.4826644161E+00<br> 230 1 0.5288637179E+01 -0.5288316869E+01 -0.1058601026E+00<br> 231 1 0.5886277832E+01 -0.4131250022E+01 0.4829625422E+00<br>
232 1 0.3661031744E+01 -0.5432688476E+01 0.1826066745E+01<br> 233 1 0.4480274666E+01 -0.4480266511E+01 0.2625042399E+01<br> 234 1 0.3429753061E+01 -0.3429471417E+01 0.3131194892E-01<br> 235 1 0.4268603139E+01 -0.2591720271E+01 0.8063583126E+00<br>
236 1 0.5377384281E+01 -0.1847778886E+01 0.5543540553E-01<br> 237 1 0.6057880843E+01 -0.1332543197E+01 0.1333548333E+01<br> 238 1 0.5432679363E+01 -0.3660836028E+01 0.1826319732E+01<br> 239 1 0.5996758452E+01 -0.2339002472E+01 0.2340122498E+01<br>
240 1 0.3502967685E+01 -0.1786132456E+01 0.1786649253E+01<br> 241 1 0.4268287415E+01 -0.8054283636E+00 0.2592072231E+01<br> 242 1 0.3624365777E+01 0.2867246430E-03 0.4026323174E-03<br> 243 1 0.4578077861E+01 0.8948834735E+00 0.8947689466E+00<br>
244 1 0.5377113856E+01 0.1848650706E+01 -0.5420839130E-01<br> 245 1 0.6027791099E+01 0.3090311672E+01 0.5690023194E+00<br> 246 1 0.5377094589E+01 -0.5429293914E-01 0.1848378385E+01<br> 247 1 0.6027786351E+01 0.5691910659E+00 0.3089805316E+01<br>
248 1 0.3613841810E+01 0.1799652567E+01 0.1799363222E+01<br> 249 1 0.4563069520E+01 0.2737090633E+01 0.2736556282E+01<br> 250 1 0.3429203287E+01 0.3430037861E+01 -0.3070654247E-01<br> 251 1 0.4930380643E+01 0.4931883957E+01 0.1481407421E+01<br>
252 1 0.5287742333E+01 0.5289226124E+01 0.1067585353E+00<br> 253 1 0.5344246484E+01 0.3582928209E+01 0.1730703310E+01<br> 254 1 0.3581350350E+01 0.5345264901E+01 0.1730359804E+01<br> 255 1 -0.5344714528E+01 -0.1731249791E+01 0.3581672277E+01<br>
256 1 -0.4931147231E+01 -0.1482161283E+01 0.4930738232E+01<br> 257 1 -0.5886153486E+01 0.4812442566E+00 0.4131099157E+01<br> 258 1 -0.5432950166E+01 0.1824812664E+01 0.3660833805E+01<br> 259 1 -0.4480590806E+01 0.2623679030E+01 0.4480113181E+01<br>
260 1 -0.5288467249E+01 -0.1074989985E+00 0.5288110087E+01<br> 261 1 -0.4131414168E+01 0.4813122730E+00 0.5885855428E+01<br> 262 1 -0.1730614839E+01 -0.5344971503E+01 0.3581845499E+01<br> 263 1 -0.1481728502E+01 -0.4931300291E+01 0.4930932092E+01<br>
264 1 -0.3568829270E+01 -0.3569319523E+01 0.3568267816E+01<br> 265 1 -0.2736537056E+01 -0.2736816239E+01 0.4562742627E+01<br> 266 1 -0.1799333560E+01 -0.1799509150E+01 0.3613625426E+01<br> 267 1 -0.8946102157E+00 -0.8945373574E+00 0.4577712254E+01<br>
268 1 -0.1730793550E+01 -0.3582264182E+01 0.5344252380E+01<br> 269 1 -0.5691191280E+00 -0.3089362594E+01 0.6027904317E+01<br> 270 1 -0.3582090334E+01 -0.1731023042E+01 0.5344128436E+01<br> 271 1 -0.3089400149E+01 -0.5691904437E+00 0.6027687150E+01<br>
272 1 -0.3429598560E+01 0.3045818804E-01 0.3429200778E+01<br> 273 1 -0.2591982223E+01 0.8055245757E+00 0.4268163242E+01<br> 274 1 -0.1786518057E+01 0.1786088058E+01 0.3502706402E+01<br> 275 1 -0.8061312839E+00 0.2591733694E+01 0.4268198486E+01<br>
276 1 -0.1848061824E+01 0.5440700094E-01 0.5376792453E+01<br> 277 1 -0.1332895018E+01 0.1332522992E+01 0.6057537399E+01<br> 278 1 -0.3661127527E+01 0.1824849239E+01 0.5432414850E+01<br> 279 1 -0.2339481543E+01 0.2338915246E+01 0.5996682267E+01<br>
280 1 -0.3703982995E+01 0.3703172212E+01 0.3703431624E+01<br> 281 1 -0.2624706151E+01 0.4480004869E+01 0.4480134788E+01<br> 282 1 -0.1825979411E+01 0.5432491834E+01 0.3660774265E+01<br> 283 1 -0.4825744131E+00 0.5886121256E+01 0.4131137780E+01<br>
284 1 -0.1825778496E+01 0.3660743045E+01 0.5432485336E+01<br> 285 1 -0.4823558846E+00 0.4131308750E+01 0.5885866122E+01<br> 286 1 0.4818261469E+00 -0.5886110783E+01 0.4131539390E+01<br> 287 1 0.1825293125E+01 -0.5432613617E+01 0.3661314486E+01<br>
288 1 0.2623994256E+01 -0.4480142076E+01 0.4480749020E+01<br> 289 1 -0.1070673582E+00 -0.5288427696E+01 0.5288467178E+01<br> 290 1 0.4815217584E+00 -0.4131228918E+01 0.5886227095E+01<br> 291 1 0.3077539632E-01 -0.3429602655E+01 0.3429464745E+01<br>
292 1 0.8055948290E+00 -0.2591785729E+01 0.4268452749E+01<br> 293 1 0.1786083155E+01 -0.1786180587E+01 0.3503040692E+01<br> 294 1 0.2591486040E+01 -0.8055832430E+00 0.4268531740E+01<br> 295 1 0.1825015343E+01 -0.3660745828E+01 0.5432949117E+01<br>
296 1 0.2338748076E+01 -0.2338895772E+01 0.5997143085E+01<br> 297 1 0.5428563053E-01 -0.1847904309E+01 0.5376969884E+01<br> 298 1 0.1332200790E+01 -0.1332459467E+01 0.6057782984E+01<br> 299 1 -0.1936086214E-03 -0.1453817217E-04 0.3623983297E+01<br>
300 1 0.8941160827E+00 0.8945527341E+00 0.4577791549E+01<br> 301 1 0.1798920085E+01 0.1799501582E+01 0.3613820511E+01<br> 302 1 0.2736023293E+01 0.2736866815E+01 0.4563054789E+01<br> 303 1 0.1847471071E+01 -0.5437943213E-01 0.5377039509E+01<br>
304 1 0.3088749031E+01 0.5692256611E+00 0.6028030635E+01<br> 305 1 -0.5490717610E-01 0.1847952131E+01 0.5376850630E+01<br> 306 1 0.5683599864E+00 0.3089475958E+01 0.6027760777E+01<br> 307 1 -0.3128478248E-01 0.3429574258E+01 0.3429282417E+01<br>
308 1 0.1480966052E+01 0.4931399227E+01 0.4930864223E+01<br> 309 1 0.1729942561E+01 0.5344964955E+01 0.3581817975E+01<br> 310 1 0.1730113147E+01 0.3582375220E+01 0.5344329159E+01<br> 311 1 0.1062337897E+00 0.5288487164E+01 0.5288173709E+01<br>
312 1 0.3703431285E+01 -0.3703437217E+01 0.3704194225E+01<br> 313 1 0.4479997896E+01 -0.2623867823E+01 0.4480889121E+01<br> 314 1 0.5432503229E+01 -0.1825089277E+01 0.3661728005E+01<br> 315 1 0.5885665078E+01 -0.4814431100E+00 0.4131871913E+01<br>
316 1 0.3660486790E+01 -0.1824920663E+01 0.5433036717E+01<br> 317 1 0.4130744493E+01 -0.4813376894E+00 0.5886393323E+01<br> 318 1 0.3429205610E+01 -0.3055493998E-01 0.3429642698E+01<br> 319 1 0.4930632270E+01 0.1482080929E+01 0.4931272719E+01<br>
320 1 0.5344376831E+01 0.1731135204E+01 0.3582273676E+01<br> 321 1 0.5287870554E+01 0.1074183198E+00 0.5288760178E+01<br> 322 1 0.3581530009E+01 0.1731038870E+01 0.5344513704E+01<br> 323 1 0.3568363660E+01 0.3569337335E+01 0.3568673908E+01<br>
}<br>Driver = SteepestDescent {<br> MovedAtoms = 1:-1<br> MaxForceComponent = 1.0e-4<br> MaxSteps = 500<br> OutputPrefix = "geom.out"<br> LatticeOpt = No<br> StepSize = 100.000000000000<br> AppendGeometries = No<br>
ConvergentForcesOnly = Yes<br> Constraints = {}<br>}<br>Hamiltonian = DFTB {<br> SCC = Yes<br> SCCTolerance = 1.0e-6<br> MaxSCCIterations = 2000<br> Mixer = Anderson {<br> MixingParameter = 0.1<br> Generations = 20<br>
InitMixingParameter = 1.000000000000000E-002<br> DynMixingParameters = {}<br> DiagonalRescaling = 1.000000000000000E-002<br> }<br> SlaterKosterFiles = {<br> C-C = "/apps/dftb+/1.1RC/slako/mio-0-1/C-C.skf" # I have also tried pbc-0-3.<br>
}<br> MaxAngularMomentum = {<br> C = "p"<br> }<br> Charge = 100.0<br> ReadInitialCharges = No<br> SpinPolarisation = {}<br> Filling = MethfesselPaxton {<br> Temperature [K] = 1000.0<br> Order = 2<br>
}<br> PolynomialRepulsive = {}<br> OldRepulsiveSum = No<br> OrbitalResolvedSCC = No<br> OldSKInterpolation = No<br> ElectricField = {}<br> DampXH = No<br> Eigensolver = DivideAndConquer {}<br> OrbitalPotential = {}<br>
Dispersion = {}<br> ThirdOrder = No<br>}<br>Options = {<br> WriteEigenvectors = No<br> WriteAutotestTag = No<br> WriteDetailedXML = No<br> WriteResultsTag = No<br> WriteDetailedOut = Yes<br> WriteBandOut = Yes<br>
AtomResolvedEnergies = No<br> RandomSeed = 0<br> WriteHS = No<br> WriteRealHS = No<br> MinimiseMemoryUsage = No<br> ShowFoldedCoords = No<br>}<br>ParserOptions = {<br> ParserVersion = 4<br> WriteHSDInput = Yes<br>
WriteXMLInput = No<br> StopAfterParsing = No<br> IgnoreUnprocessedNodes = No<br>}<br><br>-- <br>Department of Physics<br>Peking University<br>Beijing 100871<br>P. R. China<br>