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["Tonatiuh Rangel" <Tonatiuh.Rangel@uclouvain.be>]

Hi,

The input file that you have is for an optics calculation with NC
pseudo-potentials. In the PAW formalism, there are other routines.

You can find the manual of the optics routines for the PAW approximation in:

http://wwwold.abinit.org/bzr-branches/6.0/doc/users/linear_optics_paw.pdf



Best
Tonatiuh


> 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
>>
>