[Pw_forum] S matrix not positive definite

[mohnish pandey]

May be this will be of help
http://qe-forge.org/pipermail/pw_forum/2013-January/100744.html


On Tue, Apr 9, 2013 at 6:02 PM, farouk boutaiba <boutaiba_f at yahoo.fr> wrote:

> Dear all;
>
> I am trying to calculate band gap of ZnSe in hexagonal phases including spin orbite interaction,  using the approximation LDA-1/2.
>
> I started with a pseudo-relativistic: Zn.rel-pz-dn-rrkjus_psl.0.2.2.UPF
> and Se.rel-pz-n-rrkjus_psl.0.2.UPF.
> the scf calculation stop with following error:
>
> iteration #  1     ecut=    80.00 Ry     beta=0.70
>      Davidson diagonalization with overlap
>
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine cdiaghg (263):
>      S matrix not positive definite
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>      stopping ...
>
> the input file is:
>
> &control
>     calculation='scf'
>
>     restart_mode='from_scratch',
>     tstress = .true.
>     tprnfor = .true.
>     prefix='znse-2h',
>     pseudo_dir = '/home/espresso-5.0.1/pseudo/',
>     outdir='/home/tmp/'
>     nstep= 3
>  /
>  &system
>     ibrav=  4, celldm(1) =7.437,celldm(3) =1.642, nat=  4, ntyp= 2,
>     ecutwfc =80.0,
>     lspinorb=.true.,
>     noncolin=.true.,
>     starting_magnetization=0.0,
>     occupations='smearing',
>     degauss=0.02,
>     smearing='mp',
>     ecutrho =600.0,
>  /
>  &electrons
>     diagonalization='david'
>     conv_thr =1.0e-7
>     mixing_beta = 0.7
>  /
> ATOMIC_SPECIES
>  Zn  65.38  Zn.LDA.1.665.UPF
>  Se  78.96  Se.LDA.3.42.UPF
> ATOMIC_POSITIONS crystal
> Zn  0.00000000 0.00000000 0.00000000
> Zn  0.33333333 0.66666667 0.50000000
> Se  0.00000000 0.00000000 0.37500000
> Se  0.33333333 0.66666667 0.87500000
> K_POINTS (automatic)
>  8 8 6 1 1 1
>
>
> Thanks in
>  advance.
>
>
> BOUTAIBA Farouk
> Department of Physics
> Faculty of Science
> University of Science and Technology of Oran
> Oran Algeria
>
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>



-- 
Regards,
MOHNISH,
-----------------------------------------------------------------
Mohnish Pandey,
PhD Student,
Center for Atomic Scale Materials Design,
Department of Physics,
Technical University of Denmark
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