[Ape-users] Ape-users Digest, Vol 2, Issue 2
micael at teor.fis.uc.pt
Fri May 11 19:08:38 WEST 2007
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?
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
> 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.
> Chenggang Zhou
> On 5/8/07, *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
> 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
> 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.
> Micael Oliveira
> Ape-users mailing list
> Ape-users at www.tddft.org
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