The ABINIT Users Mailing List ( CLOSED )

[matthieu verstraete <matthieu.jean.verstraete@gmail.com>]

You may be using an old version of abinit, where this bug was still
present (specific to PAW and the metallic DOS output). Could you try
with the latest 5.8.4 (or 3)?

Matthieu

2009/8/28 yx_pxmu <yx_pxmu@163.com>:
> Hello,everyone!
> Have anyone of you ever met the message following when using prtdos=3;
> Thanks for some advise.(I used prtdos=1,and got the DOS file, while used
> prtdos=3,got message following and no DOS file ,and then the
> calcultion stopped.)
>
>  SPLINE_CUBIC_SET - Fatal error!
>    The number of knots must be at least 2.
>    The input value of N =            1
>  SPLINE_CUBIC_SET - Fatal error!
>    The number of knots must be at least 2.
>    The input value of N =            1
>  SPLINE_CUBIC_SET - Fatal error!
>    The number of knots must be at least 2.
>    The input value of N =            1
>
>  SPLINE_CUBIC_SET - Fatal error!
>    The number of knots must be at least 2.
>    The input value of N =            1
>  SPLINE_CUBIC_SET - Fatal error!
>    The number of knots must be at least 2.
>    The input value of N =            1
>  SPLINE_CUBIC_SET - Fatal error!
>    The number of knots must be at least 2.
>    The input value of N =            1
>  SPLINE_CUBIC_SET - Fatal error!
>    The number of knots must be at least 2.
>    The input value of N =            1
>  Cartesian components of stress tensor (hartree/bohr^3)
>   sigma(1 1)= -9.83381669E-05  sigma(3 2)=  0.00000000E+00
>   sigma(2 2)= -9.83381669E-05  sigma(3 1)=  0.00000000E+00
>   sigma(3 3)=  1.96989735E-04  sigma(2 1)=  0.00000000E+00
>  ioarr: writing density data
>  ioarr: file name is del_o_DEN
>  SPLINE_CUBIC_SET - Fatal error!
>    The number of knots must be at least 2.
>    The input value of N =            1
>  SPLINE_CUBIC_SET - Fatal error!
>    The number of knots must be at least 2.
>    The input value of N =            1
>  ioarr: data written to disk file del_o_DEN
>   partial_dos_fractions : spaceComm =           91
>   partial_dos_fractions :  rmax =    2.21812132610000
>  Unit cell volume ucvol=  3.9913956E+02 bohr^3
>  Angles (23,13,12)=  9.00000000E+01  9.00000000E+01  9.00000000E+01 degrees
>
> my input file is:
> #precise control && convergence control
> occopt 3
> tsmear 0.03 ev
> nband  35
> ecut   30
> pawecutdg 30
> tolvrs   1.0d-18
> kptopt 1
> ngkpt  6 6 10
> nstep 60
> nline 15
> #atoms information
> ntypat 2
> znucl 23 8
> natom 6
> typat 2*1 4*2
> #structure
> acell  4.5546 4.5546 2.8512 Angstr
> rprim  1.0 0 0
>        0 1.0 0
>        0 0 1.0
> xred
> 0.0000 0.0000 0.0
> 0.5000 0.5000 0.5
> 0.3001 0.3001 0.0
> 0.6999 0.6999 0.0
> 0.8001 0.1999 0.5
> 0.1999 0.8001 0.5
> #DOS-print
> prtdos  3
> #osdeltae 0.01 ev
>
> thanks for reading.
>
> Yuanxun
>
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-- 
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. Matthieu Verstraete

European Theoretical Spectroscopy Facility (ETSF)
Dpto. Fisica de Materiales,
U. del Pais Vasco,
Centro Joxe Mari Korta, Av. de Tolosa, 72,   Phone: +34-943018393
E-20018 Donostia-San Sebastian, Spain        Fax  : +34-943018390

Mail : matthieu.jean.verstraete@gmail.com
http://www-users.york.ac.uk/~mjv500