The ABINIT Users Mailing List ( CLOSED )

[Josef Zwanziger <jzwanzig@gmail.com>]

Hi,

1) in the future, please post questions to forum.abinit.org, the
mailing lists are being phased out.

2) Most of your input file is relevant to the optic routine, which is
NOT compatible with PAW. The PAW conductivity and linear optics
routines do only what they say, namely Greenwood-Kubo conductivity and
linear optics (in the same approximation). They require only a ground
state run with prtnabla and prtwf activated.


Josef W. Zwanziger
Professor of Chemistry
Canada Research Chair in NMR Studies of Materials
Director, Nuclear Magnetic Resonance Research Resource (NMR-3)
Dalhousie University
Halifax, NS B3H 4J3 Canada
tel: +1 (902) 494-1960
fax: +1 (902) 494-1867
web: http://jwz.chem.dal.ca
jzwanzig@gmail.com, jzwanzig@dal.ca



On Mon, Feb 22, 2010 at 12:03 AM, 张渟 <zhangting1980323@gmail.com> wrote:
> Dear all:
>
>      In optic calculation with PAW method, I got such error message from
> abinit 5.8.4p:
>
> ======================================================================
>  ******  TOTAL Dij    in Ha (atom     20) *****
>    0.49342   0.84764   0.00000   0.00014   0.00030   0.00000   0.00016
> 0.00034
>    0.84764   1.45455   0.00000   0.00022   0.00046   0.00000   0.00026
> 0.00054
>    0.00000   0.00000  -0.23142   0.00000   0.00000  -0.19192   0.00000
> 0.00000
>    0.00014   0.00022   0.00000  -0.23262   0.00086   0.00000  -0.19301
> 0.00078
>    0.00030   0.00046   0.00000   0.00086  -0.22767   0.00000   0.00078
> -0.18852
>    0.00000   0.00000  -0.19192   0.00000   0.00000  -0.15527   0.00000
> 0.00000
>    0.00016   0.00026   0.00000  -0.19301   0.00078   0.00000  -0.15626
> 0.00070
>    0.00034   0.00054   0.00000   0.00078  -0.18852   0.00000   0.00070
> -0.15219
>
>  ITER STEP NUMBER     1
>  vtorho : nnsclo_now=  2, note that nnsclo,dbl_nnsclo,istep=  2 0  1
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  cgwf: converged with tan2th=             NaN
> -P-0000  fxphas : BUG -
> -P-0000   The eigenvector number   1 has zero norm.
> -P-0000
> -P-0000  leave_new : decision taken to exit ...
> -P-0000  leave_new : synchronization done...
> -P-0000  leave_new : exiting...
>
> ====================================================================
>
> While my calculation input file is attached,  could someone tell me what's
> wrong with my input file? Thanks!
>
> Regards
>
>
> Zhang Ting
>