Dear all,
This is a bug that has been corrected in an updated 3.0 package that
will be distributed in the next few days.
In the meantime, you can easily fix your copy of Siesta by applying
the following patch:
=== modified file 'Src/efield.F'
--- Src/efield.F 2009-09-29 14:50:38 +0000
+++ Src/efield.F 2009-11-10 14:29:34 +0000
@@ -143,6 +143,7 @@
cfactor = fdf_convfac(eunits,'Ry/Bohr/e')
do ix = 1,3
e(ix) = e(ix) * cfactor
+ if (e(ix) .ne. 0.0_dp) isfield = .true.
e0(ix) = e(ix)
esave(ix) = e(ix)
enddo
Best regards,
Alberto
2010/4/20 寇良志 <[email protected]>:
> Dear Martin Zoloff
>
> Thank you for the reply.
> I have asked some of my friends to test the ExternalElectricField block
> using siesta-3.0b compiled in different clustors, the same results are
> obtained. It should result from the debug of this beta version.
> I am looking forward the support staff of siesta can solve this problem.
>
> Best wishes!
>
> liangzhi
>
>
> ------------------ Original ------------------
> From: "Martin Zoloff"<[email protected]>;
> Date: Mon, Apr 19, 2010 08:23 PM
> To: "siesta-l"<[email protected]>;
> Subject: Re: [SIESTA-L] The block of ExternalElectricField is not working
> inSIESTA-3b and TranSIESTA
>
> Dear Liangzhi Kou,
>
> I have encountered the same problem with siesta-3.0-b, but havent'n
> gone any further into solving this issue. It is as you put it in your
> previuos message, the external electric field block is completely
> bypassed.
>
> Cheers,
>
> Martin Zoloff
>
> 2010/4/18 寇良志 <[email protected]>:
>> Is there no one encountering the same problem?
>> I attache the test file, the electric field in FDF is included. Please
>> someone using siesta-3.0.b have a testing run, it will only take several
>> minutes, and then return me the output file.
>> I want to confirm whether it is due to my possible compiling problem or
>> just
>> a little bug of this beta version.
>> Thanks in advance!
>>
>>
>> ------------------ Original ------------------
>> From: "寇良志"<[email protected]>;
>> Date: Wed, Apr 14, 2010 02:52 PM
>> To: "siesta-l"<[email protected]>;
>> Subject: [SIESTA-L] The block of ExternalElectricField is not working
>> inSIESTA-3b and TranSIESTA
>>
>> Dear all
>>
>> I have compiled the SIESTA-3.0-b and transiesta sucessfully in our compter
>> cluster. The testing results for electronic properties of some
>> semiconductors or magnetic properties of some metals are also consitent
>> with
>> those calculated by siesta-2.0.2. But When I want to investigate the
>> effect
>> of external electric field on electronic or magnetic properties, a problem
>> arises. A *fdf file containing %block ExternalElectricField, which is
>> proved
>> to work well in siesta-2.0.2 to investigate the effect of electric field,
>> directly neglect the applied electric field and go on computing as that
>> under zero field. The similar problem is also presented in compiled
>> TranSIESTA. what is the reason?
>> Is there someone encounting the same problem as me?
>> Any suggestion for this problem is welcome!
>>
>> Thanks
>>
>> Best regards
>>
>> Liangzhi Kou
>>
>
>
>
> --
> Universidad Nacional de Córdoba
> Facultad de Ciencias Químicas
> Departamento de Matemática y Física
> Edificio Integrador - Subsuelo
> Ciudad Universitaria
> X5000HUA - Córdoba
> Argentina
>
> Tel/Fax. +54 351 434-4972
>
