[Wien] Plots of exchange-correlation potential using lapw5c

[Antoine Villesuzanne]

Dear Laurence,

No, I used lapw0 in a scalar use of Wien2k_6.4


Antoine Villesuzanne

----- Original Message ----- 
From: "Laurence Marks" <L-marks at northwestern.edu>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, November 21, 2006 5:24 PM
Subject: Re: [Wien] Plots of exchange-correlation potential using lapw5c


> Are you running lapw0_mpi -- this might have a problem.
>
> On 11/21/06, Antoine Villesuzanne <ville at icmcb-bordeaux.cnrs.fr> wrote:
>>
>>
>> Dear all,
>>
>> We try to plot the exchange-correlation potential in a complex case, 
>> using
>> file case.r2v and command lapw5c lapw5.def
>>
>> Some values coming out in case.rho seem ok, others are unrealistic:
>>
>>  -0.39502489E+03 -0.39356859E+03 -0.39233167E+03 -0.39103860E+03
>> -0.38979400E+03
>>   0.30072004+133 -0.77263179+133 -0.17825796+133  0.80088566+133
>> 0.51317646+132
>>
>> No such weird values are obtained for charge density or coulombic 
>> potential
>> using lapw5c.
>>
>> Note that numbers in case.rho look "normal" if we use lapw5 (instead of
>> lapw5c) on case.r2v, but this should not be done since this is a complex
>> case (no inversion).
>>
>> Is there any bug reported for lapw5c / case.r2v in WIEN2k_06.4 ? Or are 
>> we
>> doing something wrong ?
>>
>> Thank you for your help,
>> Antoine Villesuzanne
>> ICMCB-CNRS
>> France
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>
>
> -- 
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60208, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
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