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

[Zhou, Chenggang]

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 (modified from 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 <ape-users-request at tddft.org> wrote:
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> Today's Topics:
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>    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>
> Subject: Re: [Ape-users] Palladium pseudopotential
> To: ape-users at tddft.org
> Message-ID: <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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