[DFTB-Plus-User] help:an error in PBC calculation

Benjamin Hourahine benjamin.hourahine at strath.ac.uk
Tue Jan 17 08:58:42 CET 2012


Hello Xin,

my immediate guesses, without trying to run the file, are

1)  the line:

CouplingStrength = 500.0 

as this has no unit modifier, its in atomic units instead of cm-1 as you're comment suggests.

2) The Slater-Koster files probably are intended for SCC caculations (without knowing
exactly what you have used).

Regards

Ben
________________________________________
From: dftb-plus-user-bounces at dftb-plus.info [dftb-plus-user-bounces at dftb-plus.info] On Behalf Of bigcontinent [bigcontinent at 163.com]
Sent: 17 January 2012 00:38
To: dftb-plus-user; dftb-plus-user; dftb-plus-user
Subject: [DFTB-Plus-User] help:an error in PBC calculation

Dear all:
       An error occured when I'm doing a PBC calculation for metal oxide. I don't think that the error comes from the coordinate because I can do the calculation by vasp or materialstudio using the same coordinate. The error information, input and coordinate files are listed in the following, could anyone can tell me what's wrong with the calculation ?

1. error in output
********************************************************************************
** Geometry step: 5
********************************************************************************
ERROR!
-> Failure in diagonalisation routine zhegvd, non-positive definite overlap! Minor    775 responsible.

2.input file

 Geometry = GenFormat {
 <<< "first.gen"
 }
Driver = VelocityVerlet{
 Steps = 10000                      # Number of MD steps to perform
  TimeStep [Femtosecond] = 1.0      # Time step in femtoseconds
  Thermostat = NoseHoover {
    Temperature [Kelvin] = 300.0    #1180K target temperature
    CouplingStrength = 500.0         #Effective frequency, in cm-1
  }
  OutputPrefix = "last"
}
Hamiltonian = DFTB {
  SCC =no
Eigensolver = DivideAndConquer {}
  SlaterKosterFiles = {
  Fe-O = "/DFTB/feo.spl"
 O-Fe = "/DFTB/ofe.spl"
 Fe-H = "/DFTB/feh.spl"
 H-Fe = "/DFTB/hfe.spl"
 O-H = "/DFTB/oh.spl"
 H-O = "/DFTB/ho.spl"
 O-O = "/DFTB/oo.spl"
 H-H = "/DFTB/hh.spl"
 Fe-Fe = "/DFTB/fefe.spl"
}
KPointsAndWeights = SupercellFolding{
    4 0 0
    0 4 0
    0 0 1
    0.5 0.5 0.0
}
  MaxAngularMomentum = {
    O = p
    H = s
    Fe = d
  }
  Charge = 0.000
  Filling = Fermi {
   Temperature [K] = 3000
 }
}
Options = {
  WriteDetailedOut = Yes
  AtomResolvedEnergies = No
}
ParserOptions = {
  ParserVersion = 3
}

3. first.gen
192 S
Fe O H
1 1 0.75250000 4.41205380 15.81093945
2 2 0.75250000 1.33056000 22.33834870
3 2 0.75250000 3.70519380 23.79069920
4 3 0.75250000 2.86444620 23.52232163
5 1 2.25750000 2.10214620 17.90039497
6 2 2.25750000 3.64060620 21.32318137
7 2 2.25750000 1.39528620 19.87044191
8 3 2.25750000 0.55440000 20.13920843
9 1 2.25750000 0.20790000 22.87549279
10 2 2.25750000 3.28939380 16.34847250
11 2 2.25750000 0.91476000 14.89573304
12 3 2.25750000 1.75564620 15.16411061
13 1 0.75250000 2.51794620 20.78603727
14 2 0.75250000 0.97948620 17.36325087
15 2 0.75250000 3.22480620 18.81599033
16 3 0.75250000 4.06555380 18.54722380
17 1 3.76250000 4.41205380 15.81093945
18 2 3.76250000 1.33056000 22.33834870
19 2 3.76250000 3.70519380 23.79069920
20 3 3.76250000 2.86444620 23.52232163
21 1 5.26750000 2.10214620 17.90039497
22 2 5.26750000 3.64060620 21.32318137
23 2 5.26750000 1.39528620 19.87044191
24 3 5.26750000 0.55440000 20.13920843
25 1 5.26750000 0.20790000 22.87549279
26 2 5.26750000 3.28939380 16.34847250
27 2 5.26750000 0.91476000 14.89573304
28 3 5.26750000 1.75564620 15.16411061
29 1 3.76250000 2.51794620 20.78603727
30 2 3.76250000 0.97948620 17.36325087
31 2 3.76250000 3.22480620 18.81599033
32 3 3.76250000 4.06555380 18.54722380
33 1 6.77250000 4.41205380 15.81093945
34 2 6.77250000 1.33056000 22.33834870
35 2 6.77250000 3.70519380 23.79069920
36 3 6.77250000 2.86444620 23.52232163
37 1 8.27750000 2.10214620 17.90039497
38 2 8.27750000 3.64060620 21.32318137
39 2 8.27750000 1.39528620 19.87044191
40 3 8.27750000 0.55440000 20.13920843
41 1 8.27750000 0.20790000 22.87549279
42 2 8.27750000 3.28939380 16.34847250
43 2 8.27750000 0.91476000 14.89573304
44 3 8.27750000 1.75564620 15.16411061
45 1 6.77250000 2.51794620 20.78603727
46 2 6.77250000 0.97948620 17.36325087
47 2 6.77250000 3.22480620 18.81599033
48 3 6.77250000 4.06555380 18.54722380
49 1 9.78250000 4.41205380 15.81093945
50 2 9.78250000 1.33056000 22.33834870
51 2 9.78250000 3.70519380 23.79069920
52 3 9.78250000 2.86444620 23.52232163
53 1 11.28750000 2.10214620 17.90039497
54 2 11.28750000 3.64060620 21.32318137
55 2 11.28750000 1.39528620 19.87044191
56 3 11.28750000 0.55440000 20.13920843
57 1 11.28750000 0.20790000 22.87549279
58 2 11.28750000 3.28939380 16.34847250
59 2 11.28750000 0.91476000 14.89573304
60 3 11.28750000 1.75564620 15.16411061
61 1 9.78250000 2.51794620 20.78603727
62 2 9.78250000 0.97948620 17.36325087
63 2 9.78250000 3.22480620 18.81599033
64 3 9.78250000 4.06555380 18.54722380
65 1 0.75250000 9.03214620 15.81093945
66 2 0.75250000 5.95051380 22.33834870
67 2 0.75250000 8.32528620 23.79069920
68 3 0.75250000 7.48440000 23.52232163
69 1 2.25750000 6.72210000 17.90039497
70 2 2.25750000 8.26056000 21.32318137
71 2 2.25750000 6.01524000 19.87044191
72 3 2.25750000 5.17435380 20.13920843
73 1 2.25750000 4.82785380 22.87549279
74 2 2.25750000 7.90948620 16.34847250
75 2 2.25750000 5.53471380 14.89573304
76 3 2.25750000 6.37560000 15.16411061
77 1 0.75250000 7.13790000 20.78603727
78 2 0.75250000 5.59944000 17.36325087
79 2 0.75250000 7.84476000 18.81599033
80 3 0.75250000 8.68564620 18.54722380
81 1 3.76250000 9.03214620 15.81093945
82 2 3.76250000 5.95051380 22.33834870
83 2 3.76250000 8.32528620 23.79069920
84 3 3.76250000 7.48440000 23.52232163
85 1 5.26750000 6.72210000 17.90039497
86 2 5.26750000 8.26056000 21.32318137
87 2 5.26750000 6.01524000 19.87044191
88 3 5.26750000 5.17435380 20.13920843
89 1 5.26750000 4.82785380 22.87549279
90 2 5.26750000 7.90948620 16.34847250
91 2 5.26750000 5.53471380 14.89573304
92 3 5.26750000 6.37560000 15.16411061
93 1 3.76250000 7.13790000 20.78603727
94 2 3.76250000 5.59944000 17.36325087
95 2 3.76250000 7.84476000 18.81599033
96 3 3.76250000 8.68564620 18.54722380
97 1 6.77250000 9.03214620 15.81093945
98 2 6.77250000 5.95051380 22.33834870
99 2 6.77250000 8.32528620 23.79069920
100 3 6.77250000 7.48440000 23.52232163
101 1 8.27750000 6.72210000 17.90039497
102 2 8.27750000 8.26056000 21.32318137
103 2 8.27750000 6.01524000 19.87044191
104 3 8.27750000 5.17435380 20.13920843
105 1 8.27750000 4.82785380 22.87549279
106 2 8.27750000 7.90948620 16.34847250
107 2 8.27750000 5.53471380 14.89573304
108 3 8.27750000 6.37560000 15.16411061
109 1 6.77250000 7.13790000 20.78603727
110 2 6.77250000 5.59944000 17.36325087
111 2 6.77250000 7.84476000 18.81599033
112 3 6.77250000 8.68564620 18.54722380
113 1 9.78250000 9.03214620 15.81093945
114 2 9.78250000 5.95051380 22.33834870
115 2 9.78250000 8.32528620 23.79069920
116 3 9.78250000 7.48440000 23.52232163
117 1 11.28750000 6.72210000 17.90039497
118 2 11.28750000 8.26056000 21.32318137
119 2 11.28750000 6.01524000 19.87044191
120 3 11.28750000 5.17435380 20.13920843
121 1 11.28750000 4.82785380 22.87549279
122 2 11.28750000 7.90948620 16.34847250
123 2 11.28750000 5.53471380 14.89573304
124 3 11.28750000 6.37560000 15.16411061
125 1 9.78250000 7.13790000 20.78603727
126 2 9.78250000 5.59944000 17.36325087
127 2 9.78250000 7.84476000 18.81599033
128 3 9.78250000 8.68564620 18.54722380
129 1 0.75250000 13.65210000 15.81093945
130 2 0.75250000 10.57060620 22.33834870
131 2 0.75250000 12.94524000 23.79069920
132 3 0.75250000 12.10435380 23.52232163
133 1 2.25750000 11.34205380 17.90039497
134 2 2.25750000 12.88051380 21.32318137
135 2 2.25750000 10.63519380 19.87044191
136 3 2.25750000 9.79444620 20.13920843
137 1 2.25750000 9.44794620 22.87549279
138 2 2.25750000 12.52944000 16.34847250
139 2 2.25750000 10.15480620 14.89573304
140 3 2.25750000 10.99555380 15.16411061
141 1 0.75250000 11.75785380 20.78603727
142 2 0.75250000 10.21939380 17.36325087
143 2 0.75250000 12.46471380 18.81599033
144 3 0.75250000 13.30560000 18.54722380
145 1 3.76250000 13.65210000 15.81093945
146 2 3.76250000 10.57060620 22.33834870
147 2 3.76250000 12.94524000 23.79069920
148 3 3.76250000 12.10435380 23.52232163
149 1 5.26750000 11.34205380 17.90039497
150 2 5.26750000 12.88051380 21.32318137
151 2 5.26750000 10.63519380 19.87044191
152 3 5.26750000 9.79444620 20.13920843
153 1 5.26750000 9.44794620 22.87549279
154 2 5.26750000 12.52944000 16.34847250
155 2 5.26750000 10.15480620 14.89573304
156 3 5.26750000 10.99555380 15.16411061
157 1 3.76250000 11.75785380 20.78603727
158 2 3.76250000 10.21939380 17.36325087
159 2 3.76250000 12.46471380 18.81599033
160 3 3.76250000 13.30560000 18.54722380
161 1 6.77250000 13.65210000 15.81093945
162 2 6.77250000 10.57060620 22.33834870
163 2 6.77250000 12.94524000 23.79069920
164 3 6.77250000 12.10435380 23.52232163
165 1 8.27750000 11.34205380 17.90039497
166 2 8.27750000 12.88051380 21.32318137
167 2 8.27750000 10.63519380 19.87044191
168 3 8.27750000 9.79444620 20.13920843
169 1 8.27750000 9.44794620 22.87549279
170 2 8.27750000 12.52944000 16.34847250
171 2 8.27750000 10.15480620 14.89573304
172 3 8.27750000 10.99555380 15.16411061
173 1 6.77250000 11.75785380 20.78603727
174 2 6.77250000 10.21939380 17.36325087
175 2 6.77250000 12.46471380 18.81599033
176 3 6.77250000 13.30560000 18.54722380
177 1 9.78250000 13.65210000 15.81093945
178 2 9.78250000 10.57060620 22.33834870
179 2 9.78250000 12.94524000 23.79069920
180 3 9.78250000 12.10435380 23.52232163
181 1 11.28750000 11.34205380 17.90039497
182 2 11.28750000 12.88051380 21.32318137
183 2 11.28750000 10.63519380 19.87044191
184 3 11.28750000 9.79444620 20.13920843
185 1 11.28750000 9.44794620 22.87549279
186 2 11.28750000 12.52944000 16.34847250
187 2 11.28750000 10.15480620 14.89573304
188 3 11.28750000 10.99555380 15.16411061
189 1 9.78250000 11.75785380 20.78603727
190 2 9.78250000 10.21939380 17.36325087
191 2 9.78250000 12.46471380 18.81599033
192 3 9.78250000 13.30560000 18.54722380
 0.0 0.0 0.0
 12.04000000 0.00000000 0.00000000
 0.00000000 13.86000000 0.00000000
 0.00000000 0.00000000 38.89530000

Best regards
Xin

2012-01-16
________________________________
bigcontinent


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