[DFTB-Plus-User] SCC unconvergence problem

[Bhatt, Mahesh]

Dear Vinay,
Thank you for suggestion. Now, the convergence problem has solved, but a new problem occurs when I tried to calculate HOMO and LUMO levels of dicyanovinyl sexithiphene (DCV6T). I got the following message:
 WAVEPLOT  0.3                                                                            
================================================================================              

Interpreting input file 'waveplot_in.hsd'
--------------------------------------------------------------------------------
WARNING!                                                                        
-> The following 3 node(s) had been ignored by the parser:                      
(1)                                                                             
Path: waveplot/Basis/O                                                          
Line: 86-118 (File: wfc.mio-0-1.hsd)                                            
(2)                                                                             
Path: waveplot/Basis/P                                                          
Line: 172-219 (File: wfc.mio-0-1.hsd)                                           
(3)                                                                             
Path: waveplot/ParserOptions                                                    
Line: 30-32 (File: waveplot_in.hsd)                                             

Processed input written as HSD to 'waveplot_pin.hsd'
Processed input written as XML to 'waveplot_pin.xml'
--------------------------------------------------------------------------------
                                                                                
Doing initialisation                                                            

Starting main program

Origin
  -10.02280 -1.73955 -1.73695
Box                          
  66.50498 0.00000 0.00000   
  0.00000 27.16901 0.00000   
  0.00000 0.00000 23.40492   
Spatial resolution [1/Bohr]: 
  0.75182 1.84033 2.13630    

*** glibc detected *** ./waveplot.x86_64-linux: malloc(): memory corruption: 0x00007f0e54021700 ***
======= Backtrace: =========
[0x8ded11]
[0x8e05fd]
[0x83e6eb]
[0x40bfcf]
[0x401e36]
[0x4002bc]
[0x8bb049]
[0x4001b9]
======= Memory map: ========
00400000-009db000 r-xp 00000000 00:31 2694277785                         /storage/csc/msslax/dftbplus/mio-0-1/test/waveplot.x86_64-linux
00bda000-00bec000 rwxp 005da000 00:31 2694277785                         /storage/csc/msslax/dftbplus/mio-0-1/test/waveplot.x86_64-linux
00bec000-00cbe000 rwxp 00000000 00:00 0                                  [heap]
4004b000-4004c000 ---p 00000000 00:00 0
4004c000-40444000 rwxp 00000000 00:00 0
406ef000-406f0000 ---p 00000000 00:00 0
406f0000-40ae8000 rwxp 00000000 00:00 0
40e4b000-40e4c000 ---p 00000000 00:00 0
40e4c000-40e5c000 rwxp 00000000 00:00 0
41a6c000-41a6d000 ---p 00000000 00:00 0
41a6d000-41e65000 rwxp 00000000 00:00 0
7f0e48143000-7f0e54000000 rwxp 00000000 00:00 0
7f0e54000000-7f0e54038000 rwxp 00000000 00:00 0
7f0e54038000-7f0e58000000 ---p 00000000 00:00 0
7f0e5a612000-7f0e5a939000 rwxp 00000000 00:00 0
7fffa76b9000-7fffa76ff000 rwxp 00000000 00:00 0                          [stack]
7fffa77ff000-7fffa7800000 r-xp 00000000 00:00 0                          [vdso]
ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0                  [vsyscall]
Aborted



My waveplot_in.hsd and wfc.mio-0-1.hsd files are as follows:
Options = {
  TotalChargeDensity = Yes             # Total density be plotted?
  TotalChargeDifference = Yes          # Total density difference plotted?
  ChargeDensity = Yes                  # Charge density for each state?
  RealComponent = Yes                  # Plot real component of the wavefunction
  PlottedKPoints = { 1 }
  PlottedSpins = { 1 -1 }
  PlottedLevels = { 99 }                # Levels to plot
  PlottedRegion =  OptimalCuboid {}    # Region to plot

  NrOfPoints = { 50 50 50 }            # Number of grid points in each direction
  NrOfCachedGrids = -1                 # Nr of cached grids (speeds up things)
  Verbose = Yes                        # Wanna see a lot of messages?
}

DetailedXML = "detailed.xml"           # File containing the detailed xml output
                                       # of DFTB+
EigenvecBin = "eigenvec.bin"           # File cointaining the binary eigenvecs

# Definition of the basis
Basis = {
  Resolution = 0.01
  # Including mio-0-1.hsd. (If you use a set, which depends on other sets,
  # the wfc.*.hsd files for each required set must be included in a similar
  # way.)
  <<+ "wfc.mio-0-1.hsd"
}

ParserOptions {
  ParserVersion = 4
}

C = {
  AtomicNumber = 6
  Orbital = {
    AngularMomentum = 0
    Occupation = 2.000000
    Cutoff = 5.0
    Exponents = {
        5.000000000000000e-01   1.140000000000000e+00   2.620000000000000e+00
        6.000000000000000e+00
    }
    Coefficients = {
       -5.171232639696000e-01   6.773263954720000e-02  -2.225281827092000e-03
        1.308444510734000e+01  -5.212739736338000e+00   7.538242674175000e-01
       -1.215154761544000e+01  -9.329029568076001e+00  -2.006616061528000e-02
       -7.500610238649000e+00  -4.778512145112000e+00  -6.236333225369000e+00
    }
  }
  Orbital = {
    AngularMomentum = 1
    Occupation = 2.000000
    Cutoff = 5.0
    Exponents = {
        5.000000000000000e-01   1.140000000000000e+00   2.620000000000000e+00
        6.000000000000000e+00
    }
    Coefficients = {
       -2.302004373076000e-02   2.865521221155000e-03  -8.868108742828000e-05
        3.228406687797000e-01  -1.994592260910000e-01   3.517324557778000e-02
        1.328563289838000e+01  -7.908233500176000e+00   6.945422441225000e+00
       -5.876689745586000e+00  -1.246833563825000e+01  -2.019487289358000e+01
    }
  }
}

Please let me know what is the problem here.
Mahesh