ABINIT Discussion Forums

Ok Yann, thanks, I'll test it next week hopefully and report, closing the thread on success.

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...

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...

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...

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...

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...

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) ?

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...

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.

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 ...

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.

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...

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 ...

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...

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...

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...

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 .

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...

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 ...

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...

/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).

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 ?

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...

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.

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 ?