[CPMD-list] WARNING FROM DETDOF: WHY IS GLIB LESS THAN UNITY

[Axel Kohlmeyer]

On Thu, 21 Oct 2004, Martin Konopka wrote:

MK> Dear CPMD community,
MK> 
MK> I found a warning in the standard output file produced by CPMD 3.9.1
MK> when I calculate just single aluminum atom. I am using Goedecker PBE
MK> pseudopotential. The warning and my input file are below. Has anyone
MK> knowledge if it is only an unimportant warning or is it something
MK> more serious? I also noticed that there is no such a warning for Al2
MK> molecule.


hi martin,

this is a harmless warning in case you have only a single atom (it is more
serious if you have multiple...). with a single atom, there is no degree
of freedom, yet some parts of cpmd would crash with a divison by zero
error (for obvious reasons) in that case. so the number of degrees of
freedom is reset to unity and a warning issued.

best,
	axel

MK> Thanks.
MK> 
MK> Best regards
MK> Martin Konopka.
MK> 
MK> 
MK>  ****************************************************************
MK>  *                      ATOMIC COORDINATES                      *
MK>  ****************************************************************
MK>        1      Al           9.448630       9.448630       9.448630
MK>  ****************************************************************
MK> 
MK>   !! WARNING FROM DETDOF: WHY IS GLIB LESS THAN UNITY !!
MK>   !! WARNING FROM DETDOF: NOW IT IS SET EQUAL TO UNITY !!
MK> 
MK>  DEGREES OF FREEDOM FOR SYSTEM:                                 1
MK> 
MK> 
MK> 
MK> &CPMD
MK>   RESTFILE
MK>     4
MK>   STORE
MK>     100
MK>   OPTIMIZE WAVEFUNCTIONS
MK>   CONVERGENCE ORBITALS
MK>     5.0D-7
MK>   SPLINE POINTS QFUNCTIONS
MK>     2001
MK>   CENTER MOLECULE OFF
MK>   MEMORY BIG
MK> &END
MK> 
MK> &DFT
MK>   NEWCODE
MK>   GRADIENT CORRECTION PBEX PBEC
MK>   GC-CUTOFF
MK>     0.1D-6
MK> &END
MK> 
MK> &SYSTEM
MK>   SYMMETRY
MK>     0
MK>   POISSON SOLVER TUCKERMAN
MK>   ANGSTROM
MK>   CELL
MK>     10.0D0  1.0D0  1.0D0  0.0D0  0.0D0  0.0D0
MK>   CUTOFF
MK>     50.0D0
MK>   TESR
MK>     4
MK> &END
MK> 
MK> &ATOMS
MK> *Al-q3
MK>    LMAX=D
MK>    1
MK>    5.0D0  5.0D0  5.0D0
MK> &END
MK> 
MK> 
MK> ------------------------------------------------------------------------
MK> Dr. Martin Konopka             http://www.ccms.elf.stuba.sk/konopka.html
MK> Department of Physics, CCMS                      tel: +421 (0)2 60291714
MK> Slovak University of Technology (FEI STU)        fax: +421 (0)2 65411483
MK> Ilkovicova 3, 812 19 Bratislava, Slovakia
MK> ------------------------------------------------------------------------
MK> _______________________________________________
MK> CPMD-list mailing list
MK> CPMD-list at cpmd.org
MK> http://cpmd.org/mailman/listinfo/cpmd-list
MK> 
MK> 

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.