[DFTB-Plus-User] modes Calculations with DFTB+

[Hongxin Yang]

Hello,
I tried to calculate vibration spectra by using MODES, while it crashed by
saying: "Segmentation fault"
Anyone knows what is wrong with this problem.

below is my input:

Geometry = GenFormat {
 <<< geo.gen
}
Atoms = 1:-1
DisplayModes = {
 PlotModes=1:-1
 Animate = Yes
}
 SlaterKosterFiles = {
    C-C = "./C-C.skf"
    C-O = "./C-O.skf"
    O-O = "./O-O.skf"
    O-C = "./O-C.skf"
    H-H = "./H-H.skf"
    H-O = "./H-O.skf"
    O-H = "./O-H.skf"
    H-C = "./H-C.skf"
    C-H = "./C-H.skf"
  }

Hessian = {
  <<< "hessian.out"
}



And the script to run this:

#!/bin/csh

#PBS -q normal
#PBS -l ncpus=8
#PBS -l walltime=12:00:00
#PBS -l vmem=8384MB
#PBS -j oe
#PBS -wd

module load dftbp/1.2.1

# Assigning thet input and output files names,
# on user choice
set input = modes_in.hsd
set output = z.log


# program execution
setenv OMP_NUM_THREADS $PBS_NCPUS
modes > $output


the output is:

================================================================================
     MODES  0.01
================================================================================

Interpreting input file 'modes_in.hsd'
--------------------------------------------------------------------------------

Thank you very much for help!
Best,
Hongixn
-- 

~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Hongxin YANG
CSIRO's Office of the Chief Executive Postdoc Fellow
CSIRO, Materials Science and Engineering
343 Royal Pde, Parkville, VIC, 3052, Australia
Tel:   +61 (03) 9662 7105
FAX: +61 (03) 9662 7145
Email: hongxin.yang at csiro.au
          hongxin.yang.spintec at gmail.com
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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