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Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?

From: 文沈 <wshen02@gmail.com>
To: forum@abinit.org
Subject: Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?
Date: Thu, 23 Apr 2009 10:41:03 -0700
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Thank you very much Alain!
I think what you told me is the problem.

I think my DP are using the intel ifort complier while the Abinit is using gfortran complier.
But I have a question here, for DP, gfortran is not acceptable for the version 5.1.3 and for Abinit I also read the configure information, ifort is also not a choice for the fortran complier.

I didn't quite understand how to look at -fconvert=big-endian
-frecord-marker=4 (gfortran) or -convert big_endian (Intel) or similar
compiler flags.where can I see this?
Can you explain for me a bit more detail.

I am just a newbie here

Best regards

Wen

On Thu, Apr 23, 2009 at 2:25 AM, Alain Jacques <ajs.jacques@gmail.com> wrote:

It can be quite tricky. I have experienced success with KSS files
produced with abinit 5.4.4p and current versions of DP and EXC (abinit
5.5.4 should be okay too). KSS are binary files, compiler and platform
dependent. So you have to check for endianess and record markers length
if you want to process KSS files produced on a different kind of
hardware and/or another compiler (even different version). So working on
the same hardware with the same compiler (and version) should be fine
but if you mix, you'll have to look at -fconvert=big-endian
-frecord-marker=4 (gfortran) or -convert big_endian (Intel) or similar
compiler flags.
Another way to solve this kind of problem is to work with NetCDF files.
DP should be able read Abinit ETSF-IO files.

Kind regards,

Alain

文沈 wrote:
> Dear all,
> I am currently try to run DP(dielectric property) code by using *_KSS
> file as an input.
> But DP always give errors and show that, the form of KSS file is not
> correct.I don't think we can change the form of _KSS files, right?
>
> Any one who have an experience to use the _KSS files for another code
> please give me some advice, I appreciate any suggestions.
>
> I also wonder is different version of Abinit will provide different
> form of KSS files? I saw the EXC can communicate with KSS files
> generated from a 4.3.3 version Abinit.
>
>
> Thanks!
>
> Wen Shen
>
> Ph.D Candidate Georgetown University

[abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?, 文沈, 04/23/2009
- Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?, Alain Jacques, 04/23/2009
  - Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?, 文沈, 04/23/2009
    - Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?, Yann Pouillon, 04/23/2009
      - Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?, 文沈, 04/23/2009
        
        Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?, Yann Pouillon, 04/23/2009
        
        Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?, 文沈, 04/23/2009
        
        Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?, Yann Pouillon, 04/24/2009
        Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?, 文沈, 04/28/2009
        Re: [abinit-forum] Dear all, who ever use the Kohn Sham structure(KSS) files with DP or EXC codes?, 文沈, 04/28/2009