[DFTB-Plus-User] Geometry optimisation
Faruq, Muhammad
MAF2MPO at bolton.ac.uk
Sat Jan 9 18:41:35 CET 2016
Dear All
Happy new year all. Hope everybody started work smoothly. I have used the same input file for PdSi alloy which worked perfectly but for the Pd5Si which started problem. Please help me if anybody come across this problem.
Thanks.
Faruq.
Here is the details output.
Step 46
Total Energy: -715.0017106676 H
Total Mermin free energy: -715.0241424928 H
Volume: 0.445761E+05 au^3
Pressure: 0.413256E-02 au 0.121584E+12 Pa
Maximal force component: 0.717926E+01
>> Charges saved for restart in charges.bin
Step 47
Total Energy: -751.2683279628 H
Total Mermin free energy: -751.2902384375 H
Volume: 0.445761E+05 au^3
Pressure: 0.451047E-02 au 0.132703E+12 Pa
Maximal force component: 0.300445E+02
>> Charges saved for restart in charges.bin
Step 48
********************************************************************************
** Geometry step: 48
********************************************************************************
Operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 2008
Operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 2008
Operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 2008
Operation failed!
ppotrf in scalafx_ppotrf_dreal
Info: 2008
Here is attached Input file
Geometry = GenFormat {
<<< Pd5Si.gen
}
Driver = ConjugateGradient {
MaxSteps = 10000
OutputPrefix = "Pd5Si_geo"
}
Hamiltonian = DFTB {
SCC = Yes
MaxAngularMomentum = {
Pd = "d"
Si = "d"
}
Filling = Fermi {
Temperature [Kelvin] = 300
}
SlaterKosterFiles = Type2FileNames {
Prefix = "/home/maf2mpo/FAST_cal_Others/DFTB+/sk/Pd-Si SK_par/"
Separator = "-"
Suffix = ".skf"
}
KPointsAndWeights = {
0.0 0.0 0.0 1.0
}
ReadInitialCharges = No
}
Options = {
WriteEigenvectors = No
WriteResultsTag = Yes
WriteDetailedOut = Yes
WriteBandOut = Yes
}
And
432 F
Pd Si
1 1 -4.8606000000E-01 9.0616000000E-01 4.6922000000E+00
2 1 7.6993400000E+00 4.4766200000E+00 1.5236600000E+00
3 1 9.4430000000E-01 2.3948000000E+00 2.4875400000E+00
4 1 6.2689700000E+00 5.9652500000E+00 3.7283200000E+00
5 1 3.8780000000E-02 7.0158000000E+00 2.1494600000E+00
6 1 7.1746600000E+00 3.4455600000E+00 4.0664000000E+00
7 1 2.7502400000E+00 3.5265400000E+00 4.1654100000E+00
8 1 4.4632300000E+00 7.0967800000E+00 2.0502600000E+00
9 1 2.4008900000E+00 5.0235000000E-01 4.0345100000E+00
10 1 4.8125800000E+00 4.0728100000E+00 2.1811600000E+00
11 1 1.8145600000E+00 3.3459500000E+00 7.2700000000E-03
12 1 5.3989100000E+00 6.9161900000E+00 6.2084000000E+00
13 1 2.1715200000E+00 5.3770000000E-01 5.8552000000E-01
14 1 5.0417600000E+00 4.1081500000E+00 5.6303400000E+00
15 1 6.8456000000E-01 5.4489800000E+00 4.3682900000E+00
16 1 6.5287400000E+00 1.8785200000E+00 1.8473800000E+00
17 1 2.2149600000E+00 5.2566000000E+00 2.0467200000E+00
18 1 4.9983100000E+00 1.6863600000E+00 4.1691400000E+00
19 1 2.8466500000E+00 5.6177800000E+00 6.0638900000E+00
20 1 4.3666500000E+00 2.0473300000E+00 1.5179000000E-01
21 2 -6.2382000000E-01 5.9905300000E+00 6.2009400000E+00
22 2 7.8372900000E+00 2.4200800000E+00 1.4730000000E-02
23 2 3.3311800000E+00 2.1137400000E+00 2.2852200000E+00
24 2 3.8821300000E+00 5.6841900000E+00 3.9304600000E+00
25 1 7.7818400000E+00 9.0616000000E-01 4.6922000000E+00
26 1 1.5967240000E+01 4.4766200000E+00 1.5236600000E+00
27 1 9.2123700000E+00 2.3948000000E+00 2.4875400000E+00
28 1 1.4536870000E+01 5.9652500000E+00 3.7283200000E+00
29 1 8.3066800000E+00 7.0158000000E+00 2.1494600000E+00
30 1 1.5442560000E+01 3.4455600000E+00 4.0664000000E+00
31 1 1.1018140000E+01 3.5265400000E+00 4.1654100000E+00
32 1 1.2730960000E+01 7.0967800000E+00 2.0502600000E+00
33 1 1.0668790000E+01 5.0235000000E-01 4.0345100000E+00
34 1 1.3080480000E+01 4.0728100000E+00 2.1811600000E+00
35 1 1.0082300000E+01 3.3459500000E+00 7.2700000000E-03
36 1 1.3666640000E+01 6.9161900000E+00 6.2084000000E+00
37 1 1.0439420000E+01 5.3770000000E-01 5.8552000000E-01
38 1 1.3309660000E+01 4.1081500000E+00 5.6303400000E+00
39 1 8.9524600000E+00 5.4489800000E+00 4.3682900000E+00
40 1 1.4796810000E+01 1.8785200000E+00 1.8473800000E+00
41 1 1.0482860000E+01 5.2566000000E+00 2.0467200000E+00
42 1 1.3266210000E+01 1.6863600000E+00 4.1691400000E+00
43 1 1.1114550000E+01 5.6177800000E+00 6.0638900000E+00
44 1 1.2634550000E+01 2.0473300000E+00 1.5179000000E-01
45 2 7.6440800000E+00 5.9905300000E+00 6.2009400000E+00
46 2 1.6105190000E+01 2.4200800000E+00 1.4730000000E-02
47 2 1.1599080000E+01 2.1137400000E+00 2.2852200000E+00
48 2 1.2150030000E+01 5.6841900000E+00 3.9304600000E+00
49 1 -4.8606000000E-01 8.0468600000E+00 4.6922000000E+00
50 1 7.6993400000E+00 1.1617310000E+01 1.5236600000E+00
51 1 9.4430000000E-01 9.5354900000E+00 2.4875400000E+00
52 1 6.2689700000E+00 1.3105950000E+01 3.7283200000E+00
53 1 3.8780000000E-02 1.4156710000E+01 2.1494600000E+00
54 1 7.1746600000E+00 1.0586260000E+01 4.0664000000E+00
55 1 2.7502400000E+00 1.0667230000E+01 4.1654100000E+00
56 1 4.4632300000E+00 1.4237690000E+01 2.0502600000E+00
57 1 2.4008900000E+00 7.6432600000E+00 4.0345100000E+00
58 1 4.8125800000E+00 1.1213500000E+01 2.1811600000E+00
59 1 1.8145600000E+00 1.0486640000E+01 7.2700000000E-03
60 1 5.3989100000E+00 1.4057100000E+01 6.2084000000E+00
61 1 2.1715200000E+00 7.6786100000E+00 5.8552000000E-01
62 1 5.0417600000E+00 1.1248850000E+01 5.6303400000E+00
63 1 6.8456000000E-01 1.2589670000E+01 4.3682900000E+00
64 1 6.5287400000E+00 9.0194300000E+00 1.8473800000E+00
65 1 2.2149600000E+00 1.2397510000E+01 2.0467200000E+00
66 1 4.9983100000E+00 8.8270600000E+00 4.1691400000E+00
67 1 2.8466500000E+00 1.2758480000E+01 6.0638900000E+00
68 1 4.3666500000E+00 9.1880200000E+00 1.5179000000E-01
69 2 -6.2382000000E-01 1.3131230000E+01 6.2009400000E+00
70 2 7.8372900000E+00 9.5607700000E+00 1.4730000000E-02
71 2 3.3311800000E+00 9.2544300000E+00 2.2852200000E+00
72 2 3.8821300000E+00 1.2824890000E+01 3.9304600000E+00
73 1 7.7818400000E+00 8.0468600000E+00 4.6922000000E+00
74 1 1.5967240000E+01 1.1617310000E+01 1.5236600000E+00
75 1 9.2123700000E+00 9.5354900000E+00 2.4875400000E+00
76 1 1.4536870000E+01 1.3105950000E+01 3.7283200000E+00
77 1 8.3066800000E+00 1.4156710000E+01 2.1494600000E+00
78 1 1.5442560000E+01 1.0586260000E+01 4.0664000000E+00
79 1 1.1018140000E+01 1.0667230000E+01 4.1654100000E+00
80 1 1.2730960000E+01 1.4237690000E+01 2.0502600000E+00
81 1 1.0668790000E+01 7.6432600000E+00 4.0345100000E+00
82 1 1.3080480000E+01 1.1213500000E+01 2.1811600000E+00
83 1 1.0082300000E+01 1.0486640000E+01 7.2700000000E-03
84 1 1.3666640000E+01 1.4057100000E+01 6.2084000000E+00
85 1 1.0439420000E+01 7.6786100000E+00 5.8552000000E-01
86 1 1.3309660000E+01 1.1248850000E+01 5.6303400000E+00
87 1 8.9524600000E+00 1.2589670000E+01 4.3682900000E+00
88 1 1.4796810000E+01 9.0194300000E+00 1.8473800000E+00
89 1 1.0482860000E+01 1.2397510000E+01 2.0467200000E+00
90 1 1.3266210000E+01 8.8270600000E+00 4.1691400000E+00
91 1 1.1114550000E+01 1.2758480000E+01 6.0638900000E+00
92 1 1.2634550000E+01 9.1880200000E+00 1.5179000000E-01
93 2 7.6440800000E+00 1.3131230000E+01 6.2009400000E+00
94 2 1.6105190000E+01 9.5607700000E+00 1.4730000000E-02
95 2 1.1599080000E+01 9.2544300000E+00 2.2852200000E+00
96 2 1.2150030000E+01 1.2824890000E+01 3.9304600000E+00
97 1 -4.8606000000E-01 1.5187770000E+01 4.6922000000E+00
98 1 7.6993400000E+00 1.8758010000E+01 1.5236600000E+00
99 1 9.4430000000E-01 1.6676400000E+01 2.4875400000E+00
100 1 6.2689700000E+00 2.0246640000E+01 3.7283200000E+00
101 1 3.8780000000E-02 2.1297410000E+01 2.1494600000E+00
102 1 7.1746600000E+00 1.7726950000E+01 4.0664000000E+00
103 1 2.7502400000E+00 1.7807930000E+01 4.1654100000E+00
104 1 4.4632300000E+00 2.1378390000E+01 2.0502600000E+00
105 1 2.4008900000E+00 1.4783960000E+01 4.0345100000E+00
106 1 4.8125800000E+00 1.8354410000E+01 2.1811600000E+00
107 1 1.8145600000E+00 1.7627340000E+01 7.2700000000E-03
108 1 5.3989100000E+00 2.1197800000E+01 6.2084000000E+00
109 1 2.1715200000E+00 1.4819310000E+01 5.8552000000E-01
110 1 5.0417600000E+00 1.8389760000E+01 5.6303400000E+00
111 1 6.8456000000E-01 1.9730580000E+01 4.3682900000E+00
112 1 6.5287400000E+00 1.6160130000E+01 1.8473800000E+00
113 1 2.2149600000E+00 1.9538210000E+01 2.0467200000E+00
114 1 4.9983100000E+00 1.5967750000E+01 4.1691400000E+00
115 1 2.8466500000E+00 1.9899180000E+01 6.0638900000E+00
116 1 4.3666500000E+00 1.6328930000E+01 1.5179000000E-01
117 2 -6.2382000000E-01 2.0271920000E+01 6.2009400000E+00
118 2 7.8372900000E+00 1.6701680000E+01 1.4730000000E-02
119 2 3.3311800000E+00 1.6395340000E+01 2.2852200000E+00
120 2 3.8821300000E+00 1.9965580000E+01 3.9304600000E+00
121 1 7.7818400000E+00 1.5187770000E+01 4.6922000000E+00
122 1 1.5967240000E+01 1.8758010000E+01 1.5236600000E+00
123 1 9.2123700000E+00 1.6676400000E+01 2.4875400000E+00
124 1 1.4536870000E+01 2.0246640000E+01 3.7283200000E+00
125 1 8.3066800000E+00 2.1297410000E+01 2.1494600000E+00
126 1 1.5442560000E+01 1.7726950000E+01 4.0664000000E+00
127 1 1.1018140000E+01 1.7807930000E+01 4.1654100000E+00
128 1 1.2730960000E+01 2.1378390000E+01 2.0502600000E+00
129 1 1.0668790000E+01 1.4783960000E+01 4.0345100000E+00
130 1 1.3080480000E+01 1.8354410000E+01 2.1811600000E+00
131 1 1.0082300000E+01 1.7627340000E+01 7.2700000000E-03
132 1 1.3666640000E+01 2.1197800000E+01 6.2084000000E+00
133 1 1.0439420000E+01 1.4819310000E+01 5.8552000000E-01
134 1 1.3309660000E+01 1.8389760000E+01 5.6303400000E+00
135 1 8.9524600000E+00 1.9730580000E+01 4.3682900000E+00
136 1 1.4796810000E+01 1.6160130000E+01 1.8473800000E+00
137 1 1.0482860000E+01 1.9538210000E+01 2.0467200000E+00
138 1 1.3266210000E+01 1.5967750000E+01 4.1691400000E+00
139 1 1.1114550000E+01 1.9899180000E+01 6.0638900000E+00
140 1 1.2634550000E+01 1.6328930000E+01 1.5179000000E-01
141 2 7.6440800000E+00 2.0271920000E+01 6.2009400000E+00
142 2 1.6105190000E+01 1.6701680000E+01 1.4730000000E-02
143 2 1.1599080000E+01 1.6395340000E+01 2.2852200000E+00
144 2 1.2150030000E+01 1.9965580000E+01 3.9304600000E+00
145 1 -1.5406600000E+00 9.0616000000E-01 1.0907870000E+01
146 1 6.6447400000E+00 4.4766200000E+00 7.7393400000E+00
147 1 -1.1029000000E-01 2.3948000000E+00 8.7032100000E+00
148 1 5.2143800000E+00 5.9652500000E+00 9.9440000000E+00
149 1 -1.0158100000E+00 7.0158000000E+00 8.3651400000E+00
150 1 6.1200600000E+00 3.4455600000E+00 1.0282070000E+01
151 1 1.6956500000E+00 3.5265400000E+00 1.0381090000E+01
152 1 3.4086000000E+00 7.0967800000E+00 8.2661200000E+00
153 1 1.3462700000E+00 5.0235000000E-01 1.0250370000E+01
154 1 3.7579800000E+00 4.0728100000E+00 8.3968400000E+00
155 1 7.5997000000E-01 3.3459500000E+00 6.2229500000E+00
156 1 4.3442800000E+00 6.9161900000E+00 1.2424260000E+01
157 1 1.1169200000E+00 5.3770000000E-01 6.8012000000E+00
158 1 3.9871600000E+00 4.1081500000E+00 1.1846010000E+01
159 1 -3.7003000000E-01 5.4489800000E+00 1.0583970000E+01
160 1 5.4741200000E+00 1.8785200000E+00 8.0632400000E+00
161 1 1.1603700000E+00 5.2566000000E+00 8.2623900000E+00
162 1 3.9437200000E+00 1.6863600000E+00 1.0384820000E+01
163 1 1.7920300000E+00 5.6177800000E+00 1.2279750000E+01
164 1 3.3120600000E+00 2.0473300000E+00 6.3674600000E+00
165 2 -1.6784100000E+00 5.9905300000E+00 1.2416620000E+01
166 2 6.7826600000E+00 2.4200800000E+00 6.2305900000E+00
167 2 2.2765800000E+00 2.1137400000E+00 8.5008900000E+00
168 2 2.8275000000E+00 5.6841900000E+00 1.0146320000E+01
169 1 6.7272400000E+00 9.0616000000E-01 1.0907870000E+01
170 1 1.4912640000E+01 4.4766200000E+00 7.7393400000E+00
171 1 8.1577700000E+00 2.3948000000E+00 8.7032100000E+00
172 1 1.3482280000E+01 5.9652500000E+00 9.9440000000E+00
173 1 7.2520900000E+00 7.0158000000E+00 8.3651400000E+00
174 1 1.4387970000E+01 3.4455600000E+00 1.0282070000E+01
175 1 9.9635500000E+00 3.5265400000E+00 1.0381090000E+01
176 1 1.1676340000E+01 7.0967800000E+00 8.2661200000E+00
177 1 9.6141700000E+00 5.0235000000E-01 1.0250370000E+01
178 1 1.2025880000E+01 4.0728100000E+00 8.3968400000E+00
179 1 9.0277000000E+00 3.3459500000E+00 6.2229500000E+00
180 1 1.2612020000E+01 6.9161900000E+00 1.2424260000E+01
181 1 9.3848200000E+00 5.3770000000E-01 6.8012000000E+00
182 1 1.2255060000E+01 4.1081500000E+00 1.1846010000E+01
183 1 7.8978700000E+00 5.4489800000E+00 1.0583970000E+01
184 1 1.3742180000E+01 1.8785200000E+00 8.0632400000E+00
185 1 9.4282700000E+00 5.2566000000E+00 8.2623900000E+00
186 1 1.2211620000E+01 1.6863600000E+00 1.0384820000E+01
187 1 1.0059930000E+01 5.6177800000E+00 1.2279750000E+01
188 1 1.1579960000E+01 2.0473300000E+00 6.3674600000E+00
189 2 6.5894900000E+00 5.9905300000E+00 1.2416620000E+01
190 2 1.5050560000E+01 2.4200800000E+00 6.2305900000E+00
191 2 1.0544480000E+01 2.1137400000E+00 8.5008900000E+00
192 2 1.1095400000E+01 5.6841900000E+00 1.0146320000E+01
193 1 -1.5406600000E+00 8.0468600000E+00 1.0907870000E+01
194 1 6.6447400000E+00 1.1617310000E+01 7.7393400000E+00
195 1 -1.1029000000E-01 9.5354900000E+00 8.7032100000E+00
196 1 5.2143800000E+00 1.3105950000E+01 9.9440000000E+00
197 1 -1.0158100000E+00 1.4156710000E+01 8.3651400000E+00
198 1 6.1200600000E+00 1.0586260000E+01 1.0282070000E+01
199 1 1.6956500000E+00 1.0667230000E+01 1.0381090000E+01
200 1 3.4086000000E+00 1.4237690000E+01 8.2661200000E+00
201 1 1.3462700000E+00 7.6432600000E+00 1.0250370000E+01
202 1 3.7579800000E+00 1.1213500000E+01 8.3968400000E+00
203 1 7.5997000000E-01 1.0486640000E+01 6.2229500000E+00
204 1 4.3442800000E+00 1.4057100000E+01 1.2424260000E+01
205 1 1.1169200000E+00 7.6786100000E+00 6.8012000000E+00
206 1 3.9871600000E+00 1.1248850000E+01 1.1846010000E+01
207 1 -3.7003000000E-01 1.2589670000E+01 1.0583970000E+01
208 1 5.4741200000E+00 9.0194300000E+00 8.0632400000E+00
209 1 1.1603700000E+00 1.2397510000E+01 8.2623900000E+00
210 1 3.9437200000E+00 8.8270600000E+00 1.0384820000E+01
211 1 1.7920300000E+00 1.2758480000E+01 1.2279750000E+01
212 1 3.3120600000E+00 9.1880200000E+00 6.3674600000E+00
213 2 -1.6784100000E+00 1.3131230000E+01 1.2416620000E+01
214 2 6.7826600000E+00 9.5607700000E+00 6.2305900000E+00
215 2 2.2765800000E+00 9.2544300000E+00 8.5008900000E+00
216 2 2.8275000000E+00 1.2824890000E+01 1.0146320000E+01
217 1 6.7272400000E+00 8.0468600000E+00 1.0907870000E+01
218 1 1.4912640000E+01 1.1617310000E+01 7.7393400000E+00
219 1 8.1577700000E+00 9.5354900000E+00 8.7032100000E+00
220 1 1.3482280000E+01 1.3105950000E+01 9.9440000000E+00
221 1 7.2520900000E+00 1.4156710000E+01 8.3651400000E+00
222 1 1.4387970000E+01 1.0586260000E+01 1.0282070000E+01
223 1 9.9635500000E+00 1.0667230000E+01 1.0381090000E+01
224 1 1.1676340000E+01 1.4237690000E+01 8.2661200000E+00
225 1 9.6141700000E+00 7.6432600000E+00 1.0250370000E+01
226 1 1.2025880000E+01 1.1213500000E+01 8.3968400000E+00
227 1 9.0277000000E+00 1.0486640000E+01 6.2229500000E+00
228 1 1.2612020000E+01 1.4057100000E+01 1.2424260000E+01
229 1 9.3848200000E+00 7.6786100000E+00 6.8012000000E+00
230 1 1.2255060000E+01 1.1248850000E+01 1.1846010000E+01
231 1 7.8978700000E+00 1.2589670000E+01 1.0583970000E+01
232 1 1.3742180000E+01 9.0194300000E+00 8.0632400000E+00
233 1 9.4282700000E+00 1.2397510000E+01 8.2623900000E+00
234 1 1.2211620000E+01 8.8270600000E+00 1.0384820000E+01
235 1 1.0059930000E+01 1.2758480000E+01 1.2279750000E+01
236 1 1.1579960000E+01 9.1880200000E+00 6.3674600000E+00
237 2 6.5894900000E+00 1.3131230000E+01 1.2416620000E+01
238 2 1.5050560000E+01 9.5607700000E+00 6.2305900000E+00
239 2 1.0544480000E+01 9.2544300000E+00 8.5008900000E+00
240 2 1.1095400000E+01 1.2824890000E+01 1.0146320000E+01
241 1 -1.5406600000E+00 1.5187770000E+01 1.0907870000E+01
242 1 6.6447400000E+00 1.8758010000E+01 7.7393400000E+00
243 1 -1.1029000000E-01 1.6676400000E+01 8.7032100000E+00
244 1 5.2143800000E+00 2.0246640000E+01 9.9440000000E+00
245 1 -1.0158100000E+00 2.1297410000E+01 8.3651400000E+00
246 1 6.1200600000E+00 1.7726950000E+01 1.0282070000E+01
247 1 1.6956500000E+00 1.7807930000E+01 1.0381090000E+01
248 1 3.4086000000E+00 2.1378390000E+01 8.2661200000E+00
249 1 1.3462700000E+00 1.4783960000E+01 1.0250370000E+01
250 1 3.7579800000E+00 1.8354410000E+01 8.3968400000E+00
251 1 7.5997000000E-01 1.7627340000E+01 6.2229500000E+00
252 1 4.3442800000E+00 2.1197800000E+01 1.2424260000E+01
253 1 1.1169200000E+00 1.4819310000E+01 6.8012000000E+00
254 1 3.9871600000E+00 1.8389760000E+01 1.1846010000E+01
255 1 -3.7003000000E-01 1.9730580000E+01 1.0583970000E+01
256 1 5.4741200000E+00 1.6160130000E+01 8.0632400000E+00
257 1 1.1603700000E+00 1.9538210000E+01 8.2623900000E+00
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431 2 9.4898600000E+00 1.6395340000E+01 1.4716750000E+01
432 2 1.0040810000E+01 1.9965580000E+01 1.6361990000E+01
0 0 0
16.5358009338 0.0000000000 0.0000000000
0.0000000000 21.4223003387 0.0000000000
-3.1638158451 0.0000000000 18.6472067858
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