[CPMD-list] code problem with TISTACK(NTIMX)

[Juerg Hutter]

Hi Christian

the problem is in cnstfc.F, use the following order of
statements at line 19

      CNMAX=0.0D0
C     No constraints -> return.
      IF(MCNSTR.EQ.0) RETURN
      CALL TISET('    CNSTFC',ISUB)

This will fix the problem.

Juerg



----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Tue, 18 May 2004, Christian Tuma wrote:

> Hello Juerg, Walter and Axel,
>
> On Tue, May 18, 2004 at 02:26:43PM +0200, Juerg Hutter wrote:
> > this type of error is related to unmatched
> > start and stop calls for the timer routine.
> > (TISTART - TIHALT)
> > One known such case has been introduced in version 3.7.2
> > in fnonloc.F for the case of Vanderbilt and/or Goedecker PP.
> > The easy bug fix is at line 526 of fnonloc.F
> >
> >       IF (TIVAN.OR.TISGP) THEN
> >         CALL FNONLOC(C2,F,NSTATE,AUXC,DDIA,IKIND,ISPIN)
> >         CALL TIHALT('   FNONLOC',ISUB)
> >         RETURN
> >       ENDIF
> >
> > However, it's possible that you found another such case.
> > Let us know if this doesn't help.
>
> I just tried this and it didn't help because I'm neither using
> Vanderbilt nor Goedecker PP. Instead I'm using Troullier-Martins PP,
> please see this input (it's not meant for producing meaningful results,
> it's just tuned to make many geometry steps in a short time):
>
> -----------------------------------------------------------------------
> !
> &CPMD
>  OPTIMIZE GEOMETRY
>  CONVERGENCE ORBITALS
>   1.0E-02
>  CONVERGENCE GEOMETRY
>   1.0E-06
>  HESSIAN UNIT
>  LBFGS
> &END
> &SYSTEM
>  CELL
>   10.86410   0.99867   0.99301  -0.06909  -0.08433  -0.09375
>  SYMMETRY
>   14
>  CUTOFF
>   10.0
> &END
> &ATOMS
> *TM/C_TM_PBE_pade_110 KLEINMAN-BYLANDER
>  LMAX=P
>  1
>     5.110862   5.055884   8.447798
> *TM/H_TM_PBE_pade_070 KLEINMAN-BYLANDER
>  LMAX=S
>  4
>     5.985766   6.636814   7.435458
>     4.636936   3.562167   7.092203
>     3.387301   5.712451   9.390533
>     6.440386   4.336236   9.865253
> &END
> &DFT
>  NEWCODE
>  FUNCTIONAL PBE
> &END
> ----------------------------------------------------------------------
>
> Maybe a similar call to TIHALT is missing somewhere else, does somebody
> know where this could be?
>
> Thanks and kind regards,
> Christian.
>
> --
> Christian Tuma             Humboldt-Universitaet Berlin
> ct at chemie.hu-berlin.de     Arbeitsgruppe Quantenchemie (Prof. Sauer)
> phone: +49-30-20937140     Brook-Taylor-Str. 2, 12489 Berlin, GERMANY
> fax:   +49-30-20937136     http://www.chemie.hu-berlin.de/ag_sauer
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