[DFTB-Plus-User] need help about convergence of SCC-calculation
Lin Lai
lailin042 at gmail.com
Wed May 19 03:12:49 CEST 2010
Hi all,
Could anyone give me some advices on how to make SCC calculations converge,
and if possible more quickly?
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.
Lin
An example of my input files with least number of atoms is listed below.
BTW: I can use non-SCC method to successfully optimize it within 500
CG-steps.
Geometry = GenFormat {
323 C
C
1 1 -0.4130900273E+01 -0.4819427369E+00 -0.5886368546E+01
2 1 -0.4479699602E+01 -0.2624340084E+01 -0.4480786736E+01
3 1 -0.5885830939E+01 -0.4822751731E+00 -0.4131736443E+01
4 1 -0.5288147005E+01 0.1065900495E+00 -0.5288711996E+01
5 1 -0.4931104800E+01 0.1481300585E+01 -0.4931292006E+01
6 1 -0.4807913632E+00 -0.4130776159E+01 -0.5886327286E+01
7 1 -0.4809954048E+00 -0.5885727441E+01 -0.4131778027E+01
8 1 -0.2623374165E+01 -0.4480156478E+01 -0.4480890637E+01
9 1 -0.2338403121E+01 -0.2338959141E+01 -0.5997162109E+01
10 1 -0.1331995247E+01 -0.1332371399E+01 -0.6057813372E+01
11 1 -0.1824424093E+01 -0.3660632648E+01 -0.5433037048E+01
12 1 -0.8051252093E+00 -0.2591570468E+01 -0.4268485095E+01
13 1 -0.3660300165E+01 -0.1825331931E+01 -0.5432982418E+01
14 1 -0.2591442273E+01 -0.8058450634E+00 -0.4268557064E+01
15 1 -0.3089055459E+01 0.5687463967E+00 -0.6028091483E+01
16 1 -0.5686908713E+00 0.3088962350E+01 -0.6028035529E+01
17 1 -0.1847557229E+01 -0.5452045571E-01 -0.5377074291E+01
18 1 -0.8941784506E+00 0.8943803551E+00 -0.4577853649E+01
19 1 -0.3582035705E+01 0.1730422192E+01 -0.5344604975E+01
20 1 -0.2736552380E+01 0.2736221241E+01 -0.4563232211E+01
21 1 -0.1730667430E+01 0.3581677770E+01 -0.5344667752E+01
22 1 -0.1481908569E+01 0.4930779034E+01 -0.4931413586E+01
23 1 0.1079231341E+00 -0.5287876483E+01 -0.5288630212E+01
24 1 0.1482527593E+01 -0.4930587791E+01 -0.4931014839E+01
25 1 0.5697860187E+00 -0.3088751206E+01 -0.6027920246E+01
26 1 0.3090178655E+01 -0.5685654685E+00 -0.6027378075E+01
27 1 0.1731533608E+01 -0.3581510405E+01 -0.5344260586E+01
28 1 0.2737282186E+01 -0.2736108028E+01 -0.4562588162E+01
29 1 -0.5389700594E-01 -0.1847525818E+01 -0.5376963377E+01
30 1 0.8950159575E+00 -0.8942135219E+00 -0.4577643237E+01
31 1 0.1333166937E+01 0.1332607865E+01 -0.6057489551E+01
32 1 0.2339527568E+01 0.2339216868E+01 -0.5996638620E+01
33 1 0.1848564178E+01 0.5472855216E-01 -0.5376642810E+01
34 1 0.2592253568E+01 0.8059936617E+00 -0.4267969684E+01
35 1 0.5488958982E-01 0.1847731568E+01 -0.5376955146E+01
36 1 0.8058614526E+00 0.2591701306E+01 -0.4268280518E+01
37 1 0.4817595738E+00 0.4131012131E+01 -0.5886207001E+01
38 1 0.1825357391E+01 0.3660926291E+01 -0.5432696747E+01
39 1 0.2623992609E+01 0.4480381266E+01 -0.4480319671E+01
40 1 -0.1072079530E+00 0.5288106665E+01 -0.5288665079E+01
41 1 0.4814052864E+00 0.5885882568E+01 -0.4131653046E+01
42 1 0.3582961346E+01 -0.1730263399E+01 -0.5343743380E+01
43 1 0.4931913101E+01 -0.1481139834E+01 -0.4930114093E+01
44 1 0.4131980510E+01 0.4821269179E+00 -0.5885445582E+01
45 1 0.5289072635E+01 -0.1064503339E+00 -0.5287510772E+01
46 1 0.5886569136E+01 0.4824167701E+00 -0.4130484023E+01
47 1 0.3661317636E+01 0.1825559178E+01 -0.5432212342E+01
48 1 0.4480528751E+01 0.2624583270E+01 -0.4479896472E+01
49 1 -0.4479735157E+01 -0.4480585683E+01 -0.2624999393E+01
50 1 -0.4130787419E+01 -0.5886510874E+01 -0.4827934570E+00
51 1 -0.5885721846E+01 -0.4131893002E+01 -0.4827203472E+00
52 1 -0.5996546791E+01 -0.2339682894E+01 -0.2339822443E+01
53 1 -0.5432268938E+01 -0.1825704096E+01 -0.3661452462E+01
54 1 -0.4268287933E+01 -0.8060505938E+00 -0.2592030368E+01
55 1 -0.5432216660E+01 -0.3661364234E+01 -0.1826092936E+01
56 1 -0.4268225712E+01 -0.2592201670E+01 -0.8062230941E+00
57 1 -0.6057720363E+01 -0.1333273871E+01 -0.1333210455E+01
58 1 -0.6028033481E+01 0.5682793042E+00 -0.3089660045E+01
59 1 -0.5344768055E+01 0.1730218157E+01 -0.3582247771E+01
60 1 -0.4563582075E+01 0.2736118376E+01 -0.2736555701E+01
61 1 -0.5377121912E+01 -0.5506934642E-01 -0.1848217734E+01
62 1 -0.4578177643E+01 0.8940160093E+00 -0.8945944788E+00
63 1 -0.6028460696E+01 0.3088797324E+01 -0.5688172040E+00
64 1 -0.5345041735E+01 0.3581593730E+01 -0.1730636767E+01
65 1 -0.4931683943E+01 0.4930665835E+01 -0.1481569854E+01
66 1 -0.2338557128E+01 -0.5996918221E+01 -0.2339970485E+01
67 1 -0.1824602519E+01 -0.5432569902E+01 -0.3661593617E+01
68 1 -0.8051490988E+00 -0.4268379315E+01 -0.2591982802E+01
69 1 -0.1332184985E+01 -0.6057954587E+01 -0.1333317644E+01
70 1 -0.3660408614E+01 -0.5432978599E+01 -0.1826219841E+01
71 1 -0.2591366394E+01 -0.4268704914E+01 -0.8061884218E+00
72 1 -0.3702950309E+01 -0.3703683969E+01 -0.3704180759E+01
73 1 -0.2645714951E+01 -0.2646251689E+01 -0.2646417422E+01
74 1 -0.1785813284E+01 -0.1786237864E+01 -0.3503050660E+01
75 1 -0.8674965020E+00 -0.8678162056E+00 -0.2654728534E+01
76 1 -0.1785837494E+01 -0.3503073306E+01 -0.1786541454E+01
77 1 -0.8675083748E+00 -0.2654933028E+01 -0.8678808618E+00
78 1 -0.3502717638E+01 -0.1786519985E+01 -0.1786556888E+01
79 1 -0.2654707492E+01 -0.8680444383E+00 -0.8679700325E+00
80 1 -0.3429337907E+01 -0.3102713729E-01 -0.3429650639E+01
81 1 -0.2676504964E+01 0.9715840361E+00 -0.2676547380E+01
82 1 -0.1799230033E+01 0.1799113536E+01 -0.3613924458E+01
83 1 -0.9719196890E+00 0.2676475872E+01 -0.2676506894E+01
84 1 -0.1763538701E+01 0.2488272069E-01 -0.1763663888E+01
85 1 -0.8836622900E+00 0.8835852353E+00 -0.8836504545E+00
86 1 -0.3614158354E+01 0.1798939864E+01 -0.1799341754E+01
87 1 -0.2676799202E+01 0.2676319846E+01 -0.9718905500E+00
88 1 -0.3569117313E+01 0.3568525194E+01 -0.3568868929E+01
89 1 -0.2736976000E+01 0.4563150703E+01 -0.2736625496E+01
90 1 -0.1731096960E+01 0.5344399555E+01 -0.3582355694E+01
91 1 -0.5693194968E+00 0.6027823445E+01 -0.3089683663E+01
92 1 -0.1799570010E+01 0.3613885771E+01 -0.1799327204E+01
93 1 -0.8949067632E+00 0.4578039316E+01 -0.8945882943E+00
94 1 -0.3582700833E+01 0.5344384651E+01 -0.1730697568E+01
95 1 -0.3090081113E+01 0.6027828775E+01 -0.5688474429E+00
96 1 0.5695077374E+00 -0.6027820179E+01 -0.3089619731E+01
97 1 0.1731416537E+01 -0.5344360574E+01 -0.3581988362E+01
98 1 0.2737148801E+01 -0.4563185780E+01 -0.2736011831E+01
99 1 0.3089735228E+01 -0.6028165502E+01 -0.5682149373E+00
100 1 -0.5405376848E-01 -0.5377131563E+01 -0.1848175829E+01
101 1 0.8948296349E+00 -0.4578133117E+01 -0.8943452271E+00
102 1 -0.3019878777E-01 -0.3429281772E+01 -0.3429506530E+01
103 1 0.9723142983E+00 -0.2676421063E+01 -0.2676275445E+01
104 1 0.1799854076E+01 -0.1799040226E+01 -0.3613516551E+01
105 1 0.2676997896E+01 -0.9715658085E+00 -0.2675982768E+01
106 1 0.1799732660E+01 -0.3613939439E+01 -0.1798953125E+01
107 1 0.2676888322E+01 -0.2676428679E+01 -0.9713570131E+00
108 1 0.2534450425E-01 -0.1763640692E+01 -0.1763531091E+01
109 1 0.8838639977E+00 -0.8836117980E+00 -0.8834753960E+00
110 1 0.3341086561E-03 0.6317010343E-04 -0.3623973062E+01
111 1 0.8679908043E+00 0.8678921372E+00 -0.2654553509E+01
112 1 0.1786445828E+01 0.1786388165E+01 -0.3502675809E+01
113 1 0.2646170492E+01 0.2646396199E+01 -0.2645891077E+01
114 1 0.1763888421E+01 -0.2486315762E-01 -0.1763320238E+01
115 1 0.2654925750E+01 0.8680528904E+00 -0.8674961762E+00
116 1 -0.2503575457E-01 0.1763665711E+01 -0.1763549533E+01
117 1 0.8676451924E+00 0.2654946974E+01 -0.8677560775E+00
118 1 0.3072992129E-01 0.3429387791E+01 -0.3429501614E+01
119 1 0.8054945156E+00 0.4268488278E+01 -0.2591809671E+01
120 1 0.1824937853E+01 0.5432736545E+01 -0.3661178350E+01
121 1 0.2338634053E+01 0.5997150405E+01 -0.2339495154E+01
122 1 0.1786074770E+01 0.3503183523E+01 -0.1786199026E+01
123 1 0.2591434890E+01 0.4268870999E+01 -0.8057524819E+00
124 1 0.5409534793E-01 0.5377151414E+01 -0.1848158395E+01
125 1 0.1332086775E+01 0.6058057050E+01 -0.1333018164E+01
126 1 0.3582557323E+01 -0.5344611791E+01 -0.1729946113E+01
127 1 0.4931478265E+01 -0.4930946948E+01 -0.1480559741E+01
128 1 0.3569594421E+01 -0.3568554968E+01 -0.3568101744E+01
129 1 0.4563995038E+01 -0.2736223630E+01 -0.2735595163E+01
130 1 0.5345420059E+01 -0.1730192536E+01 -0.3581048902E+01
131 1 0.6028624188E+01 -0.5682255179E+00 -0.3088384979E+01
132 1 0.5345130864E+01 -0.3581942877E+01 -0.1729605132E+01
133 1 0.6028426472E+01 -0.3089286035E+01 -0.5676985457E+00
134 1 0.3614464597E+01 -0.1799024624E+01 -0.1798625792E+01
135 1 0.4578403537E+01 -0.8941332011E+00 -0.8937258185E+00
136 1 0.3429947790E+01 0.3111751285E-01 -0.3428898353E+01
137 1 0.4268776017E+01 0.8061027154E+00 -0.2591142990E+01
138 1 0.5432961855E+01 0.1825919958E+01 -0.3660414365E+01
139 1 0.5996916185E+01 0.2339915982E+01 -0.2338732714E+01
140 1 0.5377510912E+01 0.5514435079E-01 -0.1847121427E+01
141 1 0.6058006605E+01 0.1333476153E+01 -0.1332117840E+01
142 1 0.3503051718E+01 0.1786634606E+01 -0.1785899233E+01
143 1 0.4268389942E+01 0.2592377561E+01 -0.8054885333E+00
144 1 0.3703513070E+01 0.3703931111E+01 -0.3703465280E+01
145 1 0.4480025386E+01 0.4480883446E+01 -0.2624205990E+01
146 1 0.5432394936E+01 0.3661626976E+01 -0.1825164236E+01
147 1 0.5885676663E+01 0.4132237449E+01 -0.4817880422E+00
148 1 0.3660435252E+01 0.5433212471E+01 -0.1825548643E+01
149 1 0.4130616025E+01 0.5886827228E+01 -0.4820909934E+00
150 1 -0.5287944375E+01 -0.5288928510E+01 0.1059264196E+00
151 1 -0.4930763758E+01 -0.4931690649E+01 0.1480661707E+01
152 1 -0.6027882372E+01 -0.3090018644E+01 0.5680620619E+00
153 1 -0.5377037322E+01 -0.1848469096E+01 -0.5512367114E-01
154 1 -0.4578082813E+01 -0.8949230960E+00 0.8940685461E+00
155 1 -0.5344500568E+01 -0.3582725120E+01 0.1729896314E+01
156 1 -0.4563360798E+01 -0.2737080678E+01 0.2735965920E+01
157 1 -0.6028091905E+01 -0.5694040934E+00 0.3089047718E+01
158 1 -0.6058060472E+01 0.1332123087E+01 0.1332565404E+01
159 1 -0.5377395076E+01 0.1847418277E+01 0.5450535580E-01
160 1 -0.4268797287E+01 0.2591410286E+01 0.8056383449E+00
161 1 -0.5377255113E+01 0.5404298379E-01 0.1847633338E+01
162 1 -0.4268611600E+01 0.8052648270E+00 0.2591475365E+01
163 1 -0.5997170055E+01 0.2338599397E+01 0.2339118596E+01
164 1 -0.5886612157E+01 0.4130754663E+01 0.4818458071E+00
165 1 -0.5289028455E+01 0.5287902933E+01 -0.1068750042E+00
166 1 -0.4132025084E+01 0.5885716908E+01 0.4818452594E+00
167 1 -0.5433065922E+01 0.3660382942E+01 0.1825277863E+01
168 1 -0.4480804417E+01 0.4479868948E+01 0.2624141691E+01
169 1 -0.3088938562E+01 -0.6028523737E+01 0.5679763503E+00
170 1 -0.1847493522E+01 -0.5377438788E+01 -0.5515274283E-01
171 1 -0.8941712162E+00 -0.4578328669E+01 0.8942018223E+00
172 1 -0.5686841003E+00 -0.6028241450E+01 0.3089355597E+01
173 1 -0.3581774300E+01 -0.5345180612E+01 0.1729857376E+01
174 1 -0.2736399206E+01 -0.4563790093E+01 0.2735987747E+01
175 1 -0.3429221527E+01 -0.3429878253E+01 -0.3127374580E-01
176 1 -0.2676401806E+01 -0.2676877057E+01 0.9714552320E+00
177 1 -0.1763507466E+01 -0.1763857193E+01 0.2484209720E-01
178 1 -0.8836199362E+00 -0.8837924987E+00 0.8835183534E+00
179 1 -0.1799113412E+01 -0.3614331057E+01 0.1798930117E+01
180 1 -0.9717684414E+00 -0.2676752721E+01 0.2676277169E+01
181 1 -0.3614001087E+01 -0.1799669424E+01 0.1798863874E+01
182 1 -0.2676611941E+01 -0.9721142143E+00 0.2676185847E+01
183 1 -0.3624268086E+01 -0.3538104018E-03 -0.2219002347E-03
184 1 -0.2654955244E+01 0.8675433437E+00 0.8675999845E+00
185 1 -0.1763827984E+01 0.1763504196E+01 -0.2513020502E-01
186 1 -0.8681022763E+00 0.2654782602E+01 0.8676518641E+00
187 1 -0.1763736557E+01 -0.2521394418E-01 0.1763410984E+01
188 1 -0.8679939362E+00 0.8677144716E+00 0.2654574028E+01
189 1 -0.3503215075E+01 0.1785913577E+01 0.1786059870E+01
190 1 -0.2646480621E+01 0.2645898170E+01 0.2645927334E+01
191 1 -0.3429910194E+01 0.3429213152E+01 0.3068953862E-01
192 1 -0.2592268223E+01 0.4268268043E+01 0.8055852841E+00
193 1 -0.1848540650E+01 0.5377056336E+01 0.5446188533E-01
194 1 -0.1333452200E+01 0.6057815885E+01 0.1332554559E+01
195 1 -0.1786685784E+01 0.3502846009E+01 0.1786071541E+01
196 1 -0.8062939899E+00 0.4268474026E+01 0.2591578239E+01
197 1 -0.3661610345E+01 0.5432379107E+01 0.1825316431E+01
198 1 -0.2339932556E+01 0.5996710036E+01 0.2339091188E+01
199 1 0.1332936588E+01 -0.6057992032E+01 0.1332994894E+01
200 1 0.1848207816E+01 -0.5377260158E+01 0.5492953696E-01
201 1 0.2591988440E+01 -0.4268526649E+01 0.8061106078E+00
202 1 0.2339287326E+01 -0.5996919241E+01 0.2339685933E+01
203 1 0.5477077984E-01 -0.5377341320E+01 0.1847951467E+01
204 1 0.8058028661E+00 -0.4268581301E+01 0.2591868216E+01
205 1 0.2783468425E-03 -0.3624361356E+01 -0.4164940714E-04
206 1 0.8679601726E+00 -0.2654887608E+01 0.8678611000E+00
207 1 0.1763851784E+01 -0.1763597872E+01 -0.2479596248E-01
208 1 0.2654893967E+01 -0.8676545384E+00 0.8680506295E+00
209 1 0.1786341723E+01 -0.3503009706E+01 0.1786466750E+01
210 1 0.2646084290E+01 -0.2646075247E+01 0.2646410157E+01
211 1 -0.2498574569E-01 -0.1763750779E+01 0.1763539626E+01
212 1 0.8677036762E+00 -0.8677860912E+00 0.2654735750E+01
213 1 0.3544702522E-04 -0.1797644961E-04 0.9163462869E-05
214 1 0.8835736748E+00 0.8837373856E+00 0.8836421609E+00
215 1 0.1763559162E+01 0.1763853662E+01 0.2511534100E-01
216 1 0.2676285275E+01 0.2676865960E+01 0.9718136503E+00
217 1 0.1763569228E+01 0.2514408906E-01 0.1763681555E+01
218 1 0.2676351217E+01 0.9720802493E+00 0.2676552470E+01
219 1 0.2478010161E-01 0.1763684008E+01 0.1763490768E+01
220 1 0.9714200697E+00 0.2676706441E+01 0.2676333463E+01
221 1 -0.3710106200E-03 0.3624301643E+01 -0.1181729735E-03
222 1 0.8938875329E+00 0.4578282023E+01 0.8942304869E+00
223 1 0.1847304386E+01 0.5377515894E+01 -0.5484886369E-01
224 1 0.3088611389E+01 0.6028723843E+01 0.5684859247E+00
225 1 0.1798823828E+01 0.3614294878E+01 0.1799115971E+01
226 1 0.2735901025E+01 0.4563741613E+01 0.2736237071E+01
227 1 -0.5527899962E-01 0.5377250877E+01 0.1847715878E+01
228 1 0.5680338310E+00 0.6028243839E+01 0.3089126394E+01
229 1 0.4131536023E+01 -0.5886132619E+01 0.4826644161E+00
230 1 0.5288637179E+01 -0.5288316869E+01 -0.1058601026E+00
231 1 0.5886277832E+01 -0.4131250022E+01 0.4829625422E+00
232 1 0.3661031744E+01 -0.5432688476E+01 0.1826066745E+01
233 1 0.4480274666E+01 -0.4480266511E+01 0.2625042399E+01
234 1 0.3429753061E+01 -0.3429471417E+01 0.3131194892E-01
235 1 0.4268603139E+01 -0.2591720271E+01 0.8063583126E+00
236 1 0.5377384281E+01 -0.1847778886E+01 0.5543540553E-01
237 1 0.6057880843E+01 -0.1332543197E+01 0.1333548333E+01
238 1 0.5432679363E+01 -0.3660836028E+01 0.1826319732E+01
239 1 0.5996758452E+01 -0.2339002472E+01 0.2340122498E+01
240 1 0.3502967685E+01 -0.1786132456E+01 0.1786649253E+01
241 1 0.4268287415E+01 -0.8054283636E+00 0.2592072231E+01
242 1 0.3624365777E+01 0.2867246430E-03 0.4026323174E-03
243 1 0.4578077861E+01 0.8948834735E+00 0.8947689466E+00
244 1 0.5377113856E+01 0.1848650706E+01 -0.5420839130E-01
245 1 0.6027791099E+01 0.3090311672E+01 0.5690023194E+00
246 1 0.5377094589E+01 -0.5429293914E-01 0.1848378385E+01
247 1 0.6027786351E+01 0.5691910659E+00 0.3089805316E+01
248 1 0.3613841810E+01 0.1799652567E+01 0.1799363222E+01
249 1 0.4563069520E+01 0.2737090633E+01 0.2736556282E+01
250 1 0.3429203287E+01 0.3430037861E+01 -0.3070654247E-01
251 1 0.4930380643E+01 0.4931883957E+01 0.1481407421E+01
252 1 0.5287742333E+01 0.5289226124E+01 0.1067585353E+00
253 1 0.5344246484E+01 0.3582928209E+01 0.1730703310E+01
254 1 0.3581350350E+01 0.5345264901E+01 0.1730359804E+01
255 1 -0.5344714528E+01 -0.1731249791E+01 0.3581672277E+01
256 1 -0.4931147231E+01 -0.1482161283E+01 0.4930738232E+01
257 1 -0.5886153486E+01 0.4812442566E+00 0.4131099157E+01
258 1 -0.5432950166E+01 0.1824812664E+01 0.3660833805E+01
259 1 -0.4480590806E+01 0.2623679030E+01 0.4480113181E+01
260 1 -0.5288467249E+01 -0.1074989985E+00 0.5288110087E+01
261 1 -0.4131414168E+01 0.4813122730E+00 0.5885855428E+01
262 1 -0.1730614839E+01 -0.5344971503E+01 0.3581845499E+01
263 1 -0.1481728502E+01 -0.4931300291E+01 0.4930932092E+01
264 1 -0.3568829270E+01 -0.3569319523E+01 0.3568267816E+01
265 1 -0.2736537056E+01 -0.2736816239E+01 0.4562742627E+01
266 1 -0.1799333560E+01 -0.1799509150E+01 0.3613625426E+01
267 1 -0.8946102157E+00 -0.8945373574E+00 0.4577712254E+01
268 1 -0.1730793550E+01 -0.3582264182E+01 0.5344252380E+01
269 1 -0.5691191280E+00 -0.3089362594E+01 0.6027904317E+01
270 1 -0.3582090334E+01 -0.1731023042E+01 0.5344128436E+01
271 1 -0.3089400149E+01 -0.5691904437E+00 0.6027687150E+01
272 1 -0.3429598560E+01 0.3045818804E-01 0.3429200778E+01
273 1 -0.2591982223E+01 0.8055245757E+00 0.4268163242E+01
274 1 -0.1786518057E+01 0.1786088058E+01 0.3502706402E+01
275 1 -0.8061312839E+00 0.2591733694E+01 0.4268198486E+01
276 1 -0.1848061824E+01 0.5440700094E-01 0.5376792453E+01
277 1 -0.1332895018E+01 0.1332522992E+01 0.6057537399E+01
278 1 -0.3661127527E+01 0.1824849239E+01 0.5432414850E+01
279 1 -0.2339481543E+01 0.2338915246E+01 0.5996682267E+01
280 1 -0.3703982995E+01 0.3703172212E+01 0.3703431624E+01
281 1 -0.2624706151E+01 0.4480004869E+01 0.4480134788E+01
282 1 -0.1825979411E+01 0.5432491834E+01 0.3660774265E+01
283 1 -0.4825744131E+00 0.5886121256E+01 0.4131137780E+01
284 1 -0.1825778496E+01 0.3660743045E+01 0.5432485336E+01
285 1 -0.4823558846E+00 0.4131308750E+01 0.5885866122E+01
286 1 0.4818261469E+00 -0.5886110783E+01 0.4131539390E+01
287 1 0.1825293125E+01 -0.5432613617E+01 0.3661314486E+01
288 1 0.2623994256E+01 -0.4480142076E+01 0.4480749020E+01
289 1 -0.1070673582E+00 -0.5288427696E+01 0.5288467178E+01
290 1 0.4815217584E+00 -0.4131228918E+01 0.5886227095E+01
291 1 0.3077539632E-01 -0.3429602655E+01 0.3429464745E+01
292 1 0.8055948290E+00 -0.2591785729E+01 0.4268452749E+01
293 1 0.1786083155E+01 -0.1786180587E+01 0.3503040692E+01
294 1 0.2591486040E+01 -0.8055832430E+00 0.4268531740E+01
295 1 0.1825015343E+01 -0.3660745828E+01 0.5432949117E+01
296 1 0.2338748076E+01 -0.2338895772E+01 0.5997143085E+01
297 1 0.5428563053E-01 -0.1847904309E+01 0.5376969884E+01
298 1 0.1332200790E+01 -0.1332459467E+01 0.6057782984E+01
299 1 -0.1936086214E-03 -0.1453817217E-04 0.3623983297E+01
300 1 0.8941160827E+00 0.8945527341E+00 0.4577791549E+01
301 1 0.1798920085E+01 0.1799501582E+01 0.3613820511E+01
302 1 0.2736023293E+01 0.2736866815E+01 0.4563054789E+01
303 1 0.1847471071E+01 -0.5437943213E-01 0.5377039509E+01
304 1 0.3088749031E+01 0.5692256611E+00 0.6028030635E+01
305 1 -0.5490717610E-01 0.1847952131E+01 0.5376850630E+01
306 1 0.5683599864E+00 0.3089475958E+01 0.6027760777E+01
307 1 -0.3128478248E-01 0.3429574258E+01 0.3429282417E+01
308 1 0.1480966052E+01 0.4931399227E+01 0.4930864223E+01
309 1 0.1729942561E+01 0.5344964955E+01 0.3581817975E+01
310 1 0.1730113147E+01 0.3582375220E+01 0.5344329159E+01
311 1 0.1062337897E+00 0.5288487164E+01 0.5288173709E+01
312 1 0.3703431285E+01 -0.3703437217E+01 0.3704194225E+01
313 1 0.4479997896E+01 -0.2623867823E+01 0.4480889121E+01
314 1 0.5432503229E+01 -0.1825089277E+01 0.3661728005E+01
315 1 0.5885665078E+01 -0.4814431100E+00 0.4131871913E+01
316 1 0.3660486790E+01 -0.1824920663E+01 0.5433036717E+01
317 1 0.4130744493E+01 -0.4813376894E+00 0.5886393323E+01
318 1 0.3429205610E+01 -0.3055493998E-01 0.3429642698E+01
319 1 0.4930632270E+01 0.1482080929E+01 0.4931272719E+01
320 1 0.5344376831E+01 0.1731135204E+01 0.3582273676E+01
321 1 0.5287870554E+01 0.1074183198E+00 0.5288760178E+01
322 1 0.3581530009E+01 0.1731038870E+01 0.5344513704E+01
323 1 0.3568363660E+01 0.3569337335E+01 0.3568673908E+01
}
Driver = SteepestDescent {
MovedAtoms = 1:-1
MaxForceComponent = 1.0e-4
MaxSteps = 500
OutputPrefix = "geom.out"
LatticeOpt = No
StepSize = 100.000000000000
AppendGeometries = No
ConvergentForcesOnly = Yes
Constraints = {}
}
Hamiltonian = DFTB {
SCC = Yes
SCCTolerance = 1.0e-6
MaxSCCIterations = 2000
Mixer = Anderson {
MixingParameter = 0.1
Generations = 20
InitMixingParameter = 1.000000000000000E-002
DynMixingParameters = {}
DiagonalRescaling = 1.000000000000000E-002
}
SlaterKosterFiles = {
C-C = "/apps/dftb+/1.1RC/slako/mio-0-1/C-C.skf" # I have also tried
pbc-0-3.
}
MaxAngularMomentum = {
C = "p"
}
Charge = 100.0
ReadInitialCharges = No
SpinPolarisation = {}
Filling = MethfesselPaxton {
Temperature [K] = 1000.0
Order = 2
}
PolynomialRepulsive = {}
OldRepulsiveSum = No
OrbitalResolvedSCC = No
OldSKInterpolation = No
ElectricField = {}
DampXH = No
Eigensolver = DivideAndConquer {}
OrbitalPotential = {}
Dispersion = {}
ThirdOrder = No
}
Options = {
WriteEigenvectors = No
WriteAutotestTag = No
WriteDetailedXML = No
WriteResultsTag = No
WriteDetailedOut = Yes
WriteBandOut = Yes
AtomResolvedEnergies = No
RandomSeed = 0
WriteHS = No
WriteRealHS = No
MinimiseMemoryUsage = No
ShowFoldedCoords = No
}
ParserOptions = {
ParserVersion = 4
WriteHSDInput = Yes
WriteXMLInput = No
StopAfterParsing = No
IgnoreUnprocessedNodes = No
}
--
Department of Physics
Peking University
Beijing 100871
P. R. China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20100519/5a14a3ba/attachment.htm>
More information about the DFTB-Plus-User
mailing list