[Ape-users] Ape-users Digest, Vol 2, Issue 2

[Micael Oliveira]

Hi!

  It seems the problem you are encountering is a bug that was already 
fixed in the development version. Since the latest release we had was 
more or less a year ago, I decided to release version 0.7.3.
  Can you download it from the web page and give it a try?

  Cheers,

Micael Oliveira


Zhou, Chenggang wrote:
> Dear Dr. Oliveira,
> 
> I did exactly the revisions you suggested but I still met exact the same 
> problem. Here I attach the input file of Pd.ae <http://Pd.ae> (modified 
> from Cu.ae <http://Cu.ae>, as shown in the sample directory). I used the 
> intel Fortran compiler 9.0 to compile the program.
> 
> When begin reading the atom information, the following error messages 
> appears again:
> 
> forrtl: severe (174): SIGSEGV, segmentation fault occurred
> Image              PC                Routine            Line        
> Source     
> ape                0000000000406427  Unknown               Unknown  Unknown
> ape                0000000000409568  Unknown               Unknown  Unknown
> ape                0000000000418352  Unknown               Unknown  Unknown
> ape                000000000041B2DC  Unknown               Unknown  Unknown
> ape                000000000041D9AE  Unknown               Unknown  Unknown
> ape                0000000000422B1A  Unknown               Unknown  Unknown
> ape                00000000004872AF  Unknown               Unknown  Unknown
> ape                00000000004A2415  Unknown               Unknown  Unknown
> ape                00000000004A2E5F  Unknown               Unknown  Unknown
> ape                0000000000405CF6  Unknown               Unknown  Unknown
> libc.so.6          0000002A95EBB197  Unknown               Unknown  Unknown
> ape                0000000000405C2A  Unknown               Unknown  Unknown
> 
> I wonder if there's something wrong with my compilation or mistakes in 
> my input file. Thank you very much for the kind help.
> 
> Sincerely,
> 
> Chenggang Zhou
> 
> 
> On 5/8/07, *ape-users-request at tddft.org 
> <mailto:ape-users-request at tddft.org>* <ape-users-request at tddft.org 
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>     Today's Topics:
> 
>        1. Re: Palladium pseudopotential (Micael Oliveira)
> 
> 
>     ----------------------------------------------------------------------
> 
>     Message: 1
>     Date: Mon, 07 May 2007 21:03:23 +0100
>     From: Micael Oliveira <micael at teor.fis.uc.pt
>     <mailto:micael at teor.fis.uc.pt>>
>     Subject: Re: [Ape-users] Palladium pseudopotential
>     To: ape-users at tddft.org <mailto:ape-users at tddft.org>
>     Message-ID: <463F860B.2000802 at teor.fis.uc.pt
>     <mailto:463F860B.2000802 at teor.fis.uc.pt>>
>     Content-Type: text/plain; charset=ISO-8859-1; format=flowed
> 
>     Hi!
> 
>       It seems there are a couple of problems with your input file. First,
>     it should be "Kr" instead of "Xe". Second, you are putting all your 4d
>     electrons into the same spin-channel. In fact, about this later point,
>     the code should complain about it. I will try to change this.
> 
>       Also, if you are using the GGA, you should change the mixing to linear
>     mixing. The default is the Broyden mixing and it seems there is a
>     problem with it when using the GGA that we where not able to solve yet.
>     So, just adding "TypeOfMixing = linear" to your input file should do the
>     trick.
> 
>       Finally, there is no much point in doing spin-polarized calculations
>     if your atom is spin-unpolarized. This is not very important, as both
>     calculations should yield the same results, but it will save you
>     some time.
> 
>       Now, about the way to generate a good pseudo-potential for palladium,
>     I will just give you a couple of general advices. First, Palladium is
>     already quite heavy, so you should do scalar-relativistic calculations.
>     Second, APE still does not have all the tools to test the
>     transferability, but the calculation of the logarithmic derivatives has
>     already been implemented, as well as the test for ghost-states.
> 
>       One final point. In the last months we fixed many bugs and implemented
>     some new features, so maybe you should try the development version (the
>     download instructions are on the web page).
> 
>       If you encounter more problems just let us know. Also, any
>     comments or
>     suggestions are welcome.
> 
>       Cheers,
> 
>     Micael Oliveira
> 
> 
> 
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