hi

 a slab system (sic) with 20 atoms, if i try to do tddft
with band (2dim periodicity), first it does the single
point calculation of the ground state fine, but at the
beginning of the tddft part, it crashes:

is this a known problem? ( looking at the error message ...)

-----------------------------------------------------------------------:
  ==================================================
  | TDDFT program part in ADF-BAND |
  | Rijksuniversiteit Groningen (RuG) |
  ==================================================
  | Periodicity crystal (ndim): 2 |
  | (ndimk): 2 |
  | Symmertry operators (noper): 8 |
  | (noperk): 4 |
  | Time.Rev. Not in RS (itsttr): 0 |
  | Non-Symmorphic cryst.(iprmtr): 1 |
  | Diis applied (ndis): 1 |
  | Number of frequencies (nfreq): 2 |
  | Start freq. in a.u. (strtfr): .18380E+00 |
  | End freq. in a.u. (endfr): .36760E+00 |
  | Energy band diff.tol.(ebndtl): .10000E-02 |
  | Diis cnv. crit. 1 (cnvi): .10000E-02 |
  | Diis cnv. crit. 2 (cnvj): .10000E-02 |
  | Number of k-points in BZ (kt): 4 |
  | Number of energy bands (nbnd): 52 |
  | Occupied bands (nbndoc): 40 |
  | Unoccupied bands (nbndun): 12 |
  | Number of fitfuncs (nftrsp): 664 |
  | Fxc kernel is ALDA (ifxc): 0 |
  | Non-rel. response (isz): 0 |
  | Yxc kernel (iyxc): 0 |
  ==================================================
  | Most important references: |
  ==================================================
  | F.Kootstra, P.L.deBoeij, J.G.Snijders, |
  | J. Chem. Phys. 112, p.6517-6531 (2000). |
  | F.Kootstra, P.L.deBoeij, J.G.Snijders, |
  | Phys. Rev. B 62, p.7071-7083 (2000). |
  | F.Kootstra, P.L.deBoeij, H.Aissa, J.G.Snijders,|
  | J. Chem. Phys. 114, p.1860-1865 (2001). |
  | P.L.deBoeij, F.Kootstra, J.G.Snijders, |
  | Int. J. Quant. Chem. 85 p.449-454 (2001) |
  | P.L.deBoeij, F.Kootstra, J.A.Berger, |
  | R.vanLeeuwen, J.G.Snijders, |
  | J. Chem. Phys. 115, p.1995-1999 (2001). |
  | F.Kootstra, Ph.D. thesis, |
  | Rijksuniversiteit Groningen, Groningen (2001).|
  ==================================================

 
*******************************************************************************

 ADF EXIT called
 ** Error Implement Surface Integrals

 
*******************************************************************************

 Current Execution Stack has 2 elements
 Last to be Executed : BAND

 Stack of Active SubPrograms:
 ----------------------------
 PRPRTS
 BAND
 
*******************************************************************************

                             B A N D E X I T
 pp info: terminating timer clwgts2
 ** Error Implement Surface Integrals

 Current Execution Stack has 2 elements
 Last to be Executed : BAND

 Stack of Active SubPrograms:
 ----------------------------
 PRPRTS
 BAND

-------------------------------------------------------------

is there is any chance of solving it (ie not a known problem)
then i will send the input file

regards

Manolo

###########################################################################
 Manuel Perez Jigato
 Helsinki University of Technology
 Laboratory of Physics
 Room U203
 Otakaari 1M
 Otaniemi, Espoo
 P.O. Box 1100
 FIN-02015 HUT
 Finland

 Tel: +358-(0)9-451 3107
 Fax: +358-(0)9-451 3116
 E-mail: mpj_at_fyslab.hut.fi
###########################################################################
"Nobody tells me what to think, except Mrs. Pauling."
                                                        Linus Pauling
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Received on 2003-08-20 08:37:03