[DFTB-Plus-User] Band structure calculations for pentacene (2x2x2) supercell
Bhatt, Mahesh
M.D.Bhatt at warwick.ac.uk
Fri Dec 14 18:17:59 CET 2012
Dear Prof. Balint,
Thank you for your suggestion. I did really work for making calculations by directly using DFTB+, but when I submitted the job in our queue (pbs) system, I got the following error after using the option 'MinimiseMemoryUsage = Yes':
================================================================================
==
== Density Functional based Tight Binding with a lot of extensions (DFTB+)
==
== Release: 1.2 (p1)
==
== (ParserVersion = 4)
==
================================================================================
********************************************************************************
** Parsing and initializing
********************************************************************************
Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------
Reading SK-files:
C-C.skf
C-H.skf
H-C.skf
H-H.skf
Done.
Processed input in HSD format written to 'dftb_pin.hsd'
Starting initialization...
--------------------------------------------------------------------------------
Here
Mode: Conjugate gradient relaxation
Self consistent charges: Yes
SCC-tolerance: 0.100000E-04
Max. scc iterations: 100
Ewald alpha parameter: 0.474931E-01
Spin polarisation: No
Nr. of up electrons: 6552.000000
Nr. of down electrons: 6552.000000
Periodic boundaries: Yes
Lattice optimisation: Yes
Pressure: 0.000000
Diagonalizer: Divide and Conquer
Mixer: Broyden mixer
Mixing parameter: 0.200000
Maximal SCC-cycles: 100
Nr. of chrg. vec. in memory: 100
Nr. of moved atoms: 4032
Max. nr. of geometry steps: 1000
Force tolerance: 0.100000E-02
Electronic temperature: 0.100000E-07
Initial charges: Set automatically (system chrg: 0.000E+00)
Included shells: C: s, p
H: s
K-points and weights: 1: 0.125000 0.125000 0.125000 0.031250
2: 0.125000 0.125000 0.375000 0.031250
3: 0.125000 0.125000 0.625000 0.031250
4: 0.125000 0.125000 0.875000 0.031250
5: 0.125000 0.375000 0.125000 0.031250
6: 0.125000 0.375000 0.375000 0.031250
7: 0.125000 0.375000 0.625000 0.031250
8: 0.125000 0.375000 0.875000 0.031250
9: 0.125000 0.625000 0.125000 0.031250
10: 0.125000 0.625000 0.375000 0.031250
11: 0.125000 0.625000 0.625000 0.031250
12: 0.125000 0.625000 0.875000 0.031250
13: 0.125000 0.875000 0.125000 0.031250
14: 0.125000 0.875000 0.375000 0.031250
15: 0.125000 0.875000 0.625000 0.031250
16: 0.125000 0.875000 0.875000 0.031250
17: 0.375000 0.125000 0.125000 0.031250
18: 0.375000 0.125000 0.375000 0.031250
19: 0.375000 0.125000 0.625000 0.031250
20: 0.375000 0.125000 0.875000 0.031250
21: 0.375000 0.375000 0.125000 0.031250
22: 0.375000 0.375000 0.375000 0.031250
23: 0.375000 0.375000 0.625000 0.031250
24: 0.375000 0.375000 0.875000 0.031250
25: 0.375000 0.625000 0.125000 0.031250
26: 0.375000 0.625000 0.375000 0.031250
27: 0.375000 0.625000 0.625000 0.031250
28: 0.375000 0.625000 0.875000 0.031250
29: 0.375000 0.875000 0.125000 0.031250
30: 0.375000 0.875000 0.375000 0.031250
31: 0.375000 0.875000 0.625000 0.031250
32: 0.375000 0.875000 0.875000 0.031250
Extra options:
Eigenvector printing
--------------------------------------------------------------------------------
!!! FAILED : Array Allocation
!!! ERR. NR.: 41
!!! FILE: /local/core313/aradi/trash/dftbp-1.2.1/src/prg_dftb/dftb+.F90
!!! LINE NR.: 322
My input file is as follows:
4032 2 14.13575313 7.034956198 -7.08441293
0.000000 0.000000 0.000000
30.1600000000000 0.000000000000000E+000 0.000000000000000E+000
0.000000000000000E+000 17.7600000000000 0.000000000000000E+000
6.92679000000000 2.29056000000000 46.3189500000000
}
Driver = ConjugateGradient {
LatticeOpt = Yes
MovedAtoms = 1:-1
MaxForceComponent = 1E-3
MaxSteps = 1000
OutputPrefix = "geom.out"
}
Hamiltonian = DFTB {
SCC = Yes
SlaterKosterFiles {
C-C = "C-C.skf"
H-H = "H-H.skf"
C-H = "C-H.skf"
H-C = "H-C.skf"
}
MaxAngularMomentum {
C = "p
H = "s"
}
Filling = Fermi {
Temperature [Kelvin] = 0.0
}
KPointsAndWeights = supercellfolding {
4 0 0
0 4 0
0 0 4
0.5 0.5 0.5
}
}
Options {
MinimiseMemoryUsage = Yes
WriteDetailedXML = Yes
WriteEigenvectors = Yes
}
ParserOptions {
ParserVersion = 4
}
This large interface has 4032 atoms and please let me know whether it is memory problem of our cluster or not.
Or is there any alternative way to overcome such problems in DFTB+?
Sincerely
Mahesh Bhatt
Univ. of Warwick
UK
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