[DFTB-Plus-User] waveplot questions

Max Ramirez max.ramirez at gmail.com
Thu Apr 30 14:35:31 CEST 2015


Dear list, i'm trying to plot the charge density difference for a CNT
with the waveplot utility. I have downloaded the available binary file
from the webpage, and I have written the waveplot_in.hsd input file:

# General options
Options = {
TotalChargeDensity    = Yes # Total density be plotted?
TotalChargeDifference = Yes # Total density difference plotted?
ChargeDensity         = Yes # Charge density for each state?
RealComponent         = Yes # Plot real comp onent of the wavefunction
PlottedKPoints        = 1:-1
PlottedSpins          = 1:-1
PlottedLevels         = 1:-1 # Levels to plot
PlottedRegion         = OptimalCuboid {} # Region to plot
NrOfPoints            = { 100 100 100 } # Numb er of grid p oints in
each direction
NrOfCachedGrids       = -1 # Nr of cached grids (sp eeds 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
<<+ "wfc.matsci-0-3.hsd"
}

but when I execute the program, I have the following error

Processed input written as HSD to 'waveplot_pin.hsd'
Processed input written as XML to 'waveplot_pin.xml'
--------------------------------------------------------------------------------
 
Doing initialisation
!!! FAILED :   Pointer Array Allocation
!!! ERR. NR.:  41
!!!
FILE:      /home/aradi/sync/laptop/dftb_devel/noodle/branches/trunk.git/tools/waveplot/src/gridcache.F90
!!! LINE NR.:  145

I don't know where the problem is, if when I write the input file or the
binary is incompatible with my Linux machine (Debian jessie). I have
also downloaded the source file, but I don't see an evident Makefile.

-- 
Kind Regards,
Max Ramirez G.
Department of Physics
Faculty of Sciences
University of Chile
(56 2) 2 9787277




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