[Wien] testerror: Error in Parallel LAPW2

[Jian ZHOU]

Thank you all.

I check the outputst, and it looks OK.

and dear Marks, is the temperature smearing better than the tetra method
in the metal system, especially for small number of k points? What is
the formula of the temperature smearing?

Thank you


L. D. Marks wrote:
> The problem you are having is that your Fermi level has not converged 
> which is a "known" bug with gaussian smearing.  The relevant code
> (fermig in SRC_lapw2/fermi.f) uses an algorithm which is OK, but is not 
> formally garuenteed to converge. Use temperature smearing which employs 
> a bisection algorithm which is garuenteed to converge. Alternatively, 
> rewrite the gaussian code to use bisection......
> 
> On Fri, 13 Jan 2006, reza osaty wrote:
> 
>> Dear Jian;
> 
>  Did you check the leak charge from core sphere ?
> I think on your calculation the leak charge is  inordinate near to zero !!
> you can select a  adaptable RMF or separate energy between core and valence
>  electrons .
> 
> Good luck
> Reza
> 
> On 1/12/06, Jian ZHOU <jzhou at mail.edu.cn> wrote:
>>
>> Dear all,
>>
>> I recently doing a scf calculation of Au tube(sorry for this strange
>> calculation...). But the following often occurs in the parallel
>> calculation:
>>
>> in the lapw2.error :
>>
>> Error in LAPW2
>> **  testerror: Error in Parallel LAPW2
>>
>> in the output2 file:
>>   LATTICE                      = P
>>   LATTICE CONSTANTS ARE        =   30.2356180  30.2356180  17.7634260
>>   NUMBER OF ATOMS IN UNITCELL  =  16
>>   MODE OF CALCULATION IS       = RELA
>>   TYPE OF COORDINATES IN DSPLIT=
>> reading recprlist from file
>>   GAUSS-SMEARING WITH    0.00200 Ry
>> FERMILEVEL NOT CONVERGED
>>
>> my machines file:
>>
>> granularity:1
>> 3:ls01
>> 3:ls01
>> 3:ls02
>> 3:ls02
>> 3:ls03
>> 3:ls03
>> 3:ls04
>> 2:ls04
>>
>>
>> I searched in the maillist. Although some similar errors found, but I
>> can not find a straightforward answer.
>>
>> This error sometimes occurs at the first iteration, sometimes occurs
>> after some iterations.
>>
>> I am running wien2k_04 on a cluster, compiled with intel ifort and mkl
>> lib. Since it is a metal, I use a Gaussian smearing(eval=0.002) instead
>> of the default tetra method to calculate E_f. When I use the tetra
>> method, I did not get this error, but it converge slowly(or sometime not
>> converge at all). When I use the Gaussian smearing, it converge fast,
>> but this error often occurs.
>>
>> Does anyone have idea about this problems?
>>
>> Thank you very much.
>>
>> regards,
>>
>> jian
>>
>>
>>
>>
>>
>>
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>>
> 
> Note: if you have an old email address for me, please note that "nwu" has
> been changed to "northwestern".
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, 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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