Search found 39 matches

by dcaliste
Tue Aug 26, 2014 3:41 pm
Forum: Configuring and compiling ABINIT
Topic: Bindings in 7.9 development series
Replies: 3
Views: 4442

Re: Bindings in 7.9 development series

Ok Yann, thanks, I'll test it next week hopefully and report, closing the thread on success.
by dcaliste
Wed Jul 09, 2014 11:37 am
Forum: Configuring and compiling ABINIT
Topic: Bindings in 7.9 development series
Replies: 3
Views: 4442

Bindings in 7.9 development series

I must be stupid, but how to activate bindings in the build system in 7.9.x ? I can see that the bash variable $enable_bindings must be set to yes, but I can't find command line option to turn it on… I have the clear message that --enable-bindings has been removed, but there's no clue where can be t...
by dcaliste
Tue May 28, 2013 12:33 pm
Forum: Link to other codes
Topic: Issues with etsf-io and POT files
Replies: 4
Views: 7530

Re: Issues with etsf-io and POT files

I confirm that the POT file is empty, while the DEN file is OK. I'll investigate. After investigation, it looks like a on-purpose restriction, quoting 95_drive/outscfcv.F90:671 ! MJV note: why is accessfil forced to 0???? This disables the writing of ETSF ! format potentials! ! ! set to 1 for netcdf...
by dcaliste
Wed Feb 15, 2012 10:57 am
Forum: Ground state
Topic: Abinit crash when writing WFK
Replies: 2
Views: 2660

Re: Abinit crash when writing WFK

The issue comes from the following (runing on 24 procs): - the last band proc restarts with 1067 npw ; - while the last band proc contain 1069 npw on disk (which change the current npw on this proc to 1069 indeed) ; - when writing at end of SCF, the write routine use an index of kg points coming fro...
by dcaliste
Tue Oct 11, 2011 9:36 am
Forum: Improving ABINIT
Topic: Upgrade of LibXC [SOLVED]
Replies: 7
Views: 7402

Re: Upgrade of LibXC [SOLVED]

Hello Miguel, If you read this... Don't worry, I'm not saying that LibXC is less precise or buggy in comparison to ABINIT, I'm happy with it, following its developments and we plan in near future to switch to it as default in BigDFT (we've already abandonned the drivexc wrapper). Some comparisons in...
by dcaliste
Fri Oct 07, 2011 3:20 pm
Forum: Improving ABINIT
Topic: Upgrade of LibXC [SOLVED]
Replies: 7
Views: 7402

Re: Upgrade of LibXC [SOLVED]

here are a few accuracy problems That's exactly the kind of sentence I was expecting and why I started this discussion. I spent one week with BigDFT tracking regression. If it can help here are the accuracy tests we have in BigDFT, comparing ABINIT driveXC and libXC (nosp for no spin, scol for coli...
by dcaliste
Thu Oct 06, 2011 12:48 pm
Forum: Improving ABINIT
Topic: Upgrade of LibXC [SOLVED]
Replies: 7
Views: 7402

Upgrade of LibXC [SOLVED]

Currently, BigDFT depends on libXC 1.1, but ABINIT still uses 1.0. Is it possible to upgrade (almost nothing to do, just one or two symbol change names) ? Do you expect any trouble ?

Related question, who's ready to do it and when (I volunteer) ?
by dcaliste
Thu Sep 15, 2011 6:10 pm
Forum: Configuring and compiling ABINIT
Topic: etsf-io configuration fails
Replies: 2
Views: 2848

Re: etsf-io configuration fails

Can you try the following, if it successes, I will have to change a bit the configure of ETSF_IO : LIBS="-lhdf5_hl -lhdf5 -lz -lm" LDFLAGS="-L/share/apps/netcdf/4.1.1-gcc-4.6.1/lib -L/share/apps/hdf5/1.8.5-gcc-4.6.1//lib" ./configure The issue you report may come from the fact th...
by dcaliste
Wed Mar 02, 2011 10:02 am
Forum: Configuring and compiling ABINIT
Topic: How to disable external libraries in 6.7.1 ?
Replies: 2
Views: 2822

How to disable external libraries in 6.7.1 ?

The configure options --disable-FEATURE (like --disable-etsf-io) have been removed. What are they replaced by ? I tried --without-PACKAGE in case but it's not working neither.
by dcaliste
Fri Feb 25, 2011 4:46 pm
Forum: Improving ABINIT
Topic: Dead code in mixing
Replies: 1
Views: 2275

Dead code in mixing

Hello, In my current 6.7 branch, I've put all mixing routines in a unique directory 56_mixing. Now, that they have been isolated, I'm looking at simplifying them. I've found several dead parts in these routines: - in sqnormm_v(), mult is always 1 so the do loop is useless ; - in dotprodm_v(), mult1 ...
by dcaliste
Thu Jul 29, 2010 9:50 am
Forum: Configuring and compiling ABINIT
Topic: abinit 6.2.1: problem compiling m_libxc_functionals.F90
Replies: 3
Views: 5160

Re: abinit 6.2.1: problem compiling m_libxc_functionals.F90

Hello,

Can you paste here the compilation line that raised these errors ? You should check also that the compilation of libXC succeeded and that the .mod files has been generated.

Damien.
by dcaliste
Mon Jul 26, 2010 4:52 pm
Forum: Ground state
Topic: metagga
Replies: 1
Views: 2427

Re: metagga

Hello Wissam, The meta-GGA are still work in progress in ABINIT. As I can read in the release notes of 6.2 (m), there is a first implementation: B.3 A first type of meta-GGA is available : from the kinetic energy density to the xc potential (like in the Becke Johnson one, ixc -12207). This implement...
by dcaliste
Mon Jul 26, 2010 4:28 pm
Forum: Ground state
Topic: Can I continue interrupted calculation with STATUS file?
Replies: 1
Views: 2794

Re: Can I continue interrupted calculation with STATUS file?

The STATUS file is not used to restart a calculation. The following files may be helpful: - _WFK, contains the wavefunctions, big file, can be used to restart exactly the calculation at the point it stopped previously, see prtwf and irdwfk and getwfk variables; - _DEN, contains the density, smaller ...
by dcaliste
Fri Jul 23, 2010 2:37 pm
Forum: Configuring and compiling ABINIT
Topic: 6.0.4 and v_sim on ubuntu lucid
Replies: 4
Views: 4601

Re: 6.0.4 and v_sim on ubuntu lucid

From your message, I guess that you didn't make install in ABINIT before running V_Sim configure script. Indeed, the configure script of V_Sim has been called with --with-abinit=/path/to/installed/Abinit which means that libabinis.a and friends should be copied (by the make install for instance) fro...
by dcaliste
Thu Jul 15, 2010 10:36 am
Forum: Configuring and compiling ABINIT
Topic: 6.0.4 and v_sim on ubuntu lucid
Replies: 4
Views: 4601

Re: 6.0.4 and v_sim on ubuntu lucid

Hello, several points: - for your make failing in 98_main, I suppose that you configure ABINIT first without --disable-etsf-io and make, then, you reconfigure again, with it and recompile. This is broken for Fortran because of lack of dependency tracking. - if you don't disable etsf_io, then there w...
by dcaliste
Mon Jul 12, 2010 12:13 pm
Forum: Improving ABINIT
Topic: Easy/standard way to get XYZ-style output from input file
Replies: 1
Views: 3090

Re: Easy/standard way to get XYZ-style output from input fil

Hello, I would suggest to write a plugin for VMD instead (!). It's not a joke, instead of making ABINIT heavier with dumping in whatever format people are using, I've made possible the ABINIT parser to be available from the C. Like that one can link with the library compiled in ABINIT/bindings/parse...
by dcaliste
Wed Jul 07, 2010 2:52 pm
Forum: Configuring and compiling ABINIT
Topic: Cross compile error (mingw32 on linux)
Replies: 2
Views: 4107

Re: Cross compile error (mingw32 on linux)

Hello,

It seems to me that the host should match the prefix of your utilities.
./configure --prefix=/opt/abinit \
--disable-netcdf --disable-bigdft --disable-wannier90 --disable-libxc \
--enable-optim="no" \
--target=i686-pc-mingw32 --host=i686

Should use

Code: Select all

--host=i686-pc-mingw32
.
by dcaliste
Tue Jun 08, 2010 12:38 pm
Forum: Ground state
Topic: Suitable value of ntime parameter setting calculation
Replies: 1
Views: 2611

Re: Suitable value of ntime parameter setting calculation

The input variable ntime is just a safe guard to avoid doing useless calculation in case there is no convergency. It just stop the geometry loop after a given number of iterations. You should give a look at your stopping criterion for geometry optimisation ( i.e. max of forces) along geometry iterat...
by dcaliste
Mon Jun 07, 2010 4:00 pm
Forum: Ground state
Topic: DIMENSION OF NANOWIRE
Replies: 3
Views: 3628

Re: DIMENSION OF NANOWIRE

Hello, I would strongly suggest you to read and do the online tutorials of ABINIT first. Then, you'll see that physical systems in DFT are describes by their coordinates. So you'll have to create for each atoms of your nanowire the three floats describing its position is space. Depending on how you ...
by dcaliste
Thu May 20, 2010 10:13 am
Forum: Configuring and compiling ABINIT
Topic: [SOLVED] atompaw compilation
Replies: 2
Views: 4579

Re: atompaw compilation

Hello, Giving the directory with the libraries there through the -L option is not sufficient to link. The -l (small L) are required to indeed give the libraries to link with. Here I guess some MKL are missing in -l. To know what to link with when using the juggle of MKL, I advice to use the Intel we...
by dcaliste
Thu May 20, 2010 10:06 am
Forum: Configuring and compiling ABINIT
Topic: install abinit in ubuntu
Replies: 6
Views: 5983

Re: install abinit in ubuntu

/bin/sh: patch: not found
means that the executable patch is not installed on your system. Install it through your favorite package manager (e.g. apt-get install patch).
by dcaliste
Mon May 17, 2010 1:59 pm
Forum: Configuring and compiling ABINIT
Topic: Plugins problem when running "make"
Replies: 5
Views: 5547

Re: Plugins problem when running "make"

Hello,

In this plugins/bigdft directory, remove the package-ready file and issue make again directly there. Is it running the configure of BigDFT ? Is it compiling it ? Can you report briefly what the make command is doing there ?
by dcaliste
Wed May 12, 2010 12:35 pm
Forum: Configuring and compiling ABINIT
Topic: remove old version
Replies: 1
Views: 3458

Re: remove old version

If you're using ABINIT on a centralised super computer and ABINIT is provided by module loading ( e.g. module load abinit/5.8.4), please contact your system administrator. Otherwise, get the sources from the web site m untar them on your machine and follow the compilation proceeding (assuming a Unix...
by dcaliste
Wed May 12, 2010 12:28 pm
Forum: Configuring and compiling ABINIT
Topic: [SOLVED] Error with plugin extraction
Replies: 3
Views: 4522

Re: Installation

In case your machine at work has no Internet connexion, you can still manually copy the following files (for ABINIT 6.0.x) in your .abinit/tarballs directory:
    bigdft-1.2.0.2.tar.gz
    etsf_io-1.0.2.tar.gz
    libxc-svn-r6071-fixed.tar.gz
    netcdf-3.6.3.tar.gz
    wannier90-1.1.tar.gz
And run configure again.
by dcaliste
Tue Apr 27, 2010 6:27 pm
Forum: Configuring and compiling ABINIT
Topic: -fPIC missing in 6.1.2
Replies: 2
Views: 4119

-fPIC missing in 6.1.2

If I'm not mistaken, when using --enable-bindings at configure time, the option -fPIC was added automatically for 64bits GCC compiler, which is good.

But it seems to me that's it's not the case anymore in my 6.1.2. Is it true ? Has it been removed for a specific reason ?