[Wien] Problem with effective U calculation, solved

[Ruben Weht]

Hi Gerhard,

Thanks a lot for your suggestion.
In fact, I was using a potential shift but clearly not
the appropriate one. I did not realize that the convergence
was sensitive to its value.
In my case it works for a potential shift around 3.

Best and thanks again,

                      Ruben
 
> It tells you what to do:
> -> apply a potential shift in case.inc
> or better change the values and then continue the calculation.
> Sometimes the initial shift values given in Georges note seem to
> be a little  far off what is needed, but seem to work for the
> initial potential.
> 
> Am Dienstag, 30. Mai 2006 22:37 schrieb Ruben Weht:
>> Dear all,
>> 
>> I am trying to calculate an effective U following 
>> Georg Madsen's notes.
>> However, the code stopped with an error message 
>> in uplcore.error saying
>> 
>>  'CORE' - NSTOP= 362 positive eigenvalue for  3D* Atom:   0 Ni1
>>  'CORE' - Try to apply a potential shift in case.inc
>> 
>> I am using the last version of Wien.
>> 
>> Do you know how to solve this problem?.
>> 
>> Thanking you in advance,
>> 
>>                 Ruben
>> 
>> *===============================================*
>> |  Ruben Weht                                   |
>> |  Departmento de Fisica - CNEA                 |
>> |  Avda. General Paz y Constituyentes           |
>> |  1650 - San Martin - ARGENTINA                |
>> |  Email:  ruweht at cnea.gov.ar                   |
>> |  Tel: (54-11) 6772-7104                       |
>> |  Fax: (54-11) 6772-7121                       |
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-- 
*===============================================*
|  Ruben Weht                                   |
|  Departmento de Fisica - CNEA                 |
|  Avda. General Paz y Constituyentes           |
|  1650 - San Martin - ARGENTINA                |
|  Email:  ruweht at cnea.gov.ar                   |
|  Tel: (54-11) 6772-7104                       |
|  Fax: (54-11) 6772-7121                       |
*===============================================*