[DFTB-Plus-User] Cannot calculate transport

[Alessandro Pirrotta]

Dear DFTB+ users,

I have compiled and successfully tested (with autotest) dftb+mpi-negf.

I have then run a drain, source and device calculation.
Drain and source run fine, but then the device calculation crashes giving
this output:

Reading SKF file
....
.....
Done.

Processed input in HSD format written to 'dftb_pin.hsd'

Starting initialization...
--------------------------------------------------------------------------------
PGRID:ALLPROC: 1 x 1
PGRID:ATOM: 1 x 1
Poisson parallelized on 1 nodes
 Atomic density tolerance:   1.000000000000000E-005
 Atomic density cutoff:    9.39669825812203      a.u.
 Input PoissonBox=   30.0000   30.0000   30.0000  A
 PoissAcc=  1.000000000000000E-007
 Bulk Boundary Potential:    No
 Atomic cutoff radius=   4.97251893391611      A

CENTRAL REGION
 Atom start - end =      1    22

CONTACT #  1
 Atom start - end =     23   118
 direction:  3
 Fermi Level=  -4.70500000000000      eV
 mu=  0.136056922500000      V

CONTACT #  2
 Atom start - end =    119   214
 direction: -3
 Fermi Level=  -4.70500000000000      eV
 mu= -0.136056922500000      V

>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
 INIT MPI-NEGF ON           1 NODES
 CPU           0 READY
 PRINTING CPU: T
Mode:                        Static calculation
Contact upload:              Yes
Contact calculation:         No
Use Poisson solver:          Yes
Self consistent charges:     Yes
SCC-tolerance:                 0.100000E-06
Max. scc iterations:                   2000
Ewald alpha parameter:         0.000000E+00
Spin polarisation:           No
Nr. of up electrons:          1091.000000
Nr. of down electrons:        1091.000000
Periodic boundaries:         No
Diagonalizer:                Green's Functions (density matrix)
Maximal SCC-cycles:                    2000
Electronic temperature:        0.100000E-07
Initial charges:             Set automatically (system chrg:   0.000E+00)
Included shells:              S:  s, p, d
                              C:  s, p
                              O:  s, p
                              H:  s
                             Au:  s, p, d
Extra options:
--------------------------------------------------------------------------------

********************************************************************************
** Geometry step: 0
********************************************************************************

MAXNEIGHBORS: 161
  Structure info:
  Number of PLs:           1
  Interacting PLs:           1           1

  iSCC Total electronic   Diff electronic      SCC error
=========================================================================
                    SOLVING POISSON EQUATION
=========================================================================
-------------------------------------------------------------------------
 Poisson Box internally adjusted:
 x range=   -14.93910    15.06090; Periodic:  F
 y range=   -15.02760    14.97240; Periodic:  F
 z range=    -3.14441    15.18553; Periodic:  F
 Mesh details:
 Lx=    30.000  nx= 129   dlx=  0.23437
 Ly=    30.000  ny= 129   dly=  0.23437
 Lz=    18.330  nz=  65   dlz=  0.28641
-------------------------------------------------------------------------
 -------------------------------------------------------------------------
 Relative Poisson Error =  1.952627165542703E-008
 Number of cycles executed =  8/ 60
 -------------------------------------------------------------------------
*************************************************************************
=========================================================================
                     COMPUTING DENSITY MATRIX
=========================================================================
CONTOUR INTEGRATION:*** 70 points
srun: error: node244: task 0: Segmentation fault (core dumped)
srun: Terminating job step 615175.0

I have compiled it with mpif90, ifort 13.0.1, and openmpi-1.6.5-i4
Any idea why the tests run fine and this does not?

Kind regards,
Alessandro

*Alessandro Pirrotta*
PhD student



*Faculty of Science*
Department of Chemistry &
Nano-Science Center
University of Copenhagen
Universitetsparken 5, C321
2100 Copenhagen Ø
Denmark

DIR +45 21 18 11 90
MOB +45 52 81 23 41

alessandro.pirrotta at chem.ku.dk

alessandro.pirrotta at gmail.com

www.ki.ku.dk
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