[DFTB-Plus-User] Cannot calculate transport
Alessandro Pirrotta
alessandro.pirrotta at chem.ku.dk
Wed Apr 15 13:47:17 CEST 2015
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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