[Pw_forum] Re: Negative or zero norm error

[mnunez at ncsu.edu]

Donghee,

I got the same error for relaxations on other systems  using pwscf-3.1.1
and pwscf-3.1.
I posted it in the forum and Paolo answered  the following:

----------------------------------------------------------------------
On Tuesday 11 July 2006 13:24, mnunez at ncsu.edu wrote:

>      from cgramg1_k : error #         1
>      negative or zero norm in S

S is the overlap matrix in the Ultrasoft pseudopotential formalism.
It has to be positive definite. Likely one (or more than one) of the
pseudopotentials is bad

Paolo
-- 
Paolo Giannozzi             Phone:   +39/050-509876
DEMOCRITOS and SNS          Fax:     +39/050-563513
Piazza dei Cavalieri 7      I-56126 Pisa, Italy
-------------------------------------------------------------------

the interesting thing is that  if I use pwscf-3.0 with the same
pseudopotentials I do not have this error   and the relaxation seems to
converge.

Matias

 Message: 2
> Date: Wed, 16 Aug 2006 10:29:11 -0400
> From: Donghee Lim <limkr at umich.edu>
> To: pw_forum <pw_forum at pwscf.org>
> Subject: [Pw_forum] Negative or zero norm error
> Reply-To: pw_forum at pwscf.org
>
> Dear all
>
> I wonder in which case the following error occurs. Could you please let
> me know how I can overcome that kind of error. My input option is as
> follows;
>
> Thank you,
> Donghee Lim
>
> <Error message>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      from cgramg1_k : error #         1
>      negative or zero norm in S
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> <Input option>
> &CONTROL
>                  calculation = 'relax' ,
>                      tprnfor = .true. ,
> /
> &SYSTEM
>                        ibrav = 8,
>                    celldm(1) = 10.79865D0,
>                    celldm(2) = 1.41421D0,
>                    celldm(3) = 3.15706D0,
>                          nat = 36,
>                         ntyp = 3,
>                      ecutwfc = 35.D0 ,
>                      ecutrho = 350.D0 ,
>                  occupations = 'smearing' ,
>                      degauss = 0.01D0 ,
>                     smearing = 'methfessel-paxton' ,
>                        nspin = 2 ,     starting_magnetization(1) = 0.5D0,
> /
> &ELECTRONS
>                     conv_thr = 1.D-6 ,
>                  mixing_mode = 'local-TF',
>                  mixing_beta = 0.3D0 ,
>              diagonalization = 'david_overlap',
>             diago_david_ndim = 8,
> /
> &IONS
>                    bfgs_ndim = 3 ,
>            pot_extrapolation = 'second_order' ,
>            wfc_extrapolation = 'second_order' ,
> /
> ATOMIC_SPECIES
>    Fe   55.8457  Fe.pbe-sp-van_ak.UPF   C    12.0107  C.pbe-van_ak.UPF
>    Cl   35.4530  Cl.pbe-n-van.UPF
>
>
>