[CPMD-list] UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED.

[Axel Kohlmeyer]

On Tue, 14 Jun 2005, Jiten wrote:

JS> Dear CPMD users,

dear jiten,

JS> When I tried to perform geometry optimization for the CsF in 63 water box - it was running alright using CPMD-3.7.2 but it give the following error with CPMD-3.9.2
JS> 
JS>  NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
JS>   EWALD| SUM IN REAL SPACE OVER                     1* 1* 1 CELLS
JS>  UNIV| THE LEADING MINOR OF ORDER    1 IS NOT POSITIVE DEFINITE,
JS>  UNIV| AND THE FACTORIZATION COULD NOT BE COMPLETED.
JS> 
JS> Could anyone suggest what id the problem here. 
JS> Googling give a hit http://www.cpmd.org/pipermail/cpmd-list/2004-May/003198.html

that was most likely due to a broken pseudopotential.

JS> CELL
JS> 12.41730 1.0 1.0 0.0 0.0 0.0
JS> CUTOFF
JS> 70.

70ry with a flourine? 70ry is already a bit optimistic
for reliable MD with water, and flourine is much 
'harder' than oxygen.

JS> &END
JS> 
JS> &DFT
JS> NEWCODE
JS> FUNCTIONAL BLYP
JS> &END
JS> 
JS> &ATOMS
JS> *Cs_MT_GIA_BLYP_SEMI.psp KLEINMAN-BYLANDER
JS> LMAX=P

please check the &INFO section of the pseudopotential.
this one has to be used with LMAX=D and LOC=S
or you will be haunted by ghost states.

since this is a semicore pseudopotential, you need 
to use a rather high plane wave cutoff. probably
even higher than for the fluorine.
 
JS> 1
JS> -.698386504340      -.471548599921       .732878066273
JS> *F_MT_BLYP.psp KLEINMAN-BYLANDER
JS> LMAX=S
JS> 1

argh. LMAX=P please! this is flourine, not hydrogen.

JS>  .850987616110     -2.320079414742       .409577005755
JS> *O_SPRIK_BLYP.psp KLEINMAN-BYLANDER
JS> LMAX=P
JS> --
JS> --
JS> *H_SPRIK_BLYP.psp KLEINMAN-BYLANDER
JS> --
JS> --
JS> 
JS> Thanking for suggestions.

i would say, that CPMD is quite rightfully 'not amused'
about the job you are demanding. ;-)

best regards,
	axel.

JS> 
JS> Sincerely,
JS> 
JS> Here is my input file
JS> N. Jiten Singh
JS> C/O Prof. Kwang S. Kim
JS> Department of Chemistry
JS> Pohang University of Science and Technology
JS> San 31, Hyojadong, Namgu
JS> Pohang 790-784, Korea
JS> Phone : 82-54-279-5853 ( Lab ) / 279-4138 ( Appt )
JS> Fax : 82-54-279-8137 (or +82-54-279-3399) 
JS> Web : http://csm.postech.ac.kr/ and http://www.postech.ac.kr/e
JS> Home Page : http://www.geocities.com/njs_19

-- 

=======================================================================
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.