[Pw_forum] pp help needed

[Carsten Fortmann]

try increasing the parameter rmatch_augfun to avoid the crash. i had to
increase it to 1.79 to complete the run. as always, you'll have to test
the resulting PP carefully.

regards, carsten

On 04/20/2015 05:52 PM, TIMOTHY UTO wrote:
> please am trying to generate PP for one of the example in the input obtain and it was giving me an error message after running for some time
> 
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      task #         0
>      from new_paw_hamiltonian : error #         1
>      negative rho
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>  the input file is shown below
>  &input
>     title='Si'
>     !prefix='Si/ld1',
>       zed=14,
>     config='[Ne] 3s2 3p2 3d-2'
>     iswitch=3,
>     dft='PBE'
>     nld=3,
>         eminld=-4,
>         emaxld=4,
>         deld=0.01d0,
>         rlderiv=1.85,
>  /
>  &inputp
>    pseudotype=3,
>    nlcc=.true.,
>      new_core_ps = .true.
>      rcore=1.2
>    lloc=2,
>    file_pseudopw='Si.pbe-paw_kj.UPF'
>    zval=4
>    lpaw=.true.
>      lnc2paw=.false.
>      which_augfun ='BESSEL'
>      rmatch_augfun= 1.40
>      author='"Lorenzo Paulatto" <paulatto at sissa.it>'
>      tm=.true.
>    !bessel_vloc=.true.
>    !file_screen='Si/ld1.scr'
>     !lgipaw_reconstruction=.true.
> !nX n  l   occ   nrg   rmin   rcut
>  /
> 5
> 3S  1  0  2.00  0.00  1.50  1.80
> 3S  1  0  0.00  2.00  1.50  1.80
> 3P  2  1  2.00  0.00  1.50  1.80
> 3P  2  1  0.00  2.00  1.50  1.80
> 3D  3  2 -2.00  0.20  1.65  1.65
> 
> Uto timothy
> phd candidate UI
> 
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-- 
Carsten Fortmann
Scientific Software Developer
QuantumWise A/S
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2100 Copenhagen
Denmark

Phone: +45 699 01 888
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