ABINIT Discussion Forums

Glad it worked. I circumvent this by using either MKL or OpenBLAS. As an example, my .ac file contains

Kind regards,

Alain

Please be much more specific about your problem ...what kind of errors (segfault, OK but you are in the best position to provide an insight with gdb)? A classic issue under OSX is the configuration picking the OS buggy blas/lapck framework as the default ... check this with a otool -L on the abinit ...

Hi Raul,

I would give credit to Marc Torrent & al. in Computational Materials Science 42 (2008) 337–351

Kind regards,

Alain

Hi dear, Although your question has exactly zero relation with Abinit, my best answer is that the package gcc doesn't exist (anymore) for your distribution. Assuming that you have a Debian based distribution - as you're using apt - try to update the package database with a sudo apt-get update and th...

Hi Jan, First of all, if you invest time in optimizing Abinit, I would compile it with FFTW3 - an enhanced FFT lib is probably more efficient than enhanced BLAS/LAPACK Although AMD markets the 8350 as an 8 "cores" CPU (very deceptively IMHO) , it only has 4 compute units i.e. 4 caches and ...

Of course, this question sounds stupid Yes, it does. Open a web browser. In the long white line on top, type m and press <return>. Then type abinit and left click on <google search> with your mouse. First result: the Abinit homepage ... how convenient! From there, the first line "What is ABINI...

Dear Esmaeil,

The structure of the site has changed since I replied. You'll find the PAW pseudo at http://www.abinit.org/downloads/PAW2/ATOMICDATA/058-ce/index.html
No login required

Kind regards,

Alain

Although tilde expansion is a shell feature, many Fortran compilers support csh like behavior. So Abinit OPEN statements should expand ~ to /home/<username> (if the $HOME variable is correctly set) and I'm surprised it apparently doesn't work here.

Alain

Does this mean that the authors are simply using ground state datasets? [Sh]It happens Do the authors really put effort into ensuring the datasets/pseudopotentials are perfectly transferable over a range of several dozen Ry? They should - or at least the provider of the pseudo should quote a "...

There is no such a thing as a dumb question No correlation between N and M ... N defines the number of parallel tasks to compile (some parts of) Abinit i.e. how many concurrent fortran/link/... are invoked, and M is the number of cores invoked at runtime. In other words Abinit executable doesn't &qu...

Hi Eric,

Add config.log otherwise we are in the dark.

Kind regards,

Alain

... then go for the emergency solution Start with a cd /home/serge/.abinit/tarballs then wget http://forge.abinit.org/fallbacks/etsf_io-1.0.4.tar.gz You should receive a 493239 bytes file. Check its checksum with md5sum etsf_io-1.0.4.tar.gz md5sum should return 8994bc14b6958d3a4a6c4cf6d2e7c4b6 - you...

Hi Serge,

Remove any occurence of etsf_io-* file in /home/serge/.abinit/tarballs/ and restart the process. Apparently, the etsf_io distribution file failed to download.
Tell me if it works.

Kind regards,

Alain

Hi Lorenzo, * C compiler : gnu version * Fortran compiler: gnu version 4.6 * architecture : ( bits) I don't like too much that the version of your C compiler isn't detected ... which one do you have? You have installed a GNU Fortran 4.6. Try to set the PATH to use the same version for the C compiler...

Hi, Copy Matteo's code === modified file 'src/62_iowfdenpot/m_io_screening.F90' --- src/62_iowfdenpot/m_io_screening.F90 2013-01-22 09:22:38 +0000 +++ src/62_iowfdenpot/m_io_screening.F90 2013-05-02 11:49:40 +0000 @@ -1516,7 +1516,7 @@ integer :: test_fform,mpi_err,ierr,sc_mode integer :: bsize_frm,...

Hi would rather think about a problem coming from a poor choice in the input variables rather than a compilation (you ran the test suite of course ) or a communication problem (Abinit would crash in this case).

Kind regards,

Alain

Dear Sevket, If you look at the abinit output, you'll see error messages saying that you list in the xred section atomic positions that are in fact the same i.e. several coordinates are redundant (not because of symmetry). I removed the duplicates, reduced to a primitive cell and gave you those 30 u...

30 atoms in the cell ... down below are the cartesian (!) coordinates: Eu 0.970612033 4.326812490 4.407173767 Eu -2.858723927 4.326812490 0.981623268 Eu -4.746835820 7.146187510 6.370420302 Eu -0.917499861 7.146187510 9.795970801 Mo -0.944055947 1.484032550 2.694398517 Mo -2.832167841 9.988967450 8....

Hi Letuan, After compiling, I went into folder <instal-dir>/mkl/interfaces/fftw3xf, and issued the command not necessary, not even recommended since this interface is flaky. Use fftw3 flavor by following Jean-Michel's recipe for the right interface libraries. The catastrophic error is a bug in the c...

Hi, because in the configure script - libxc or the others - you'll find many tests checking the environment of your system by compiling and running tiny applets. Therefore the environment should be ready to run these programs and find the corresponding libraries if they live in "non standard&qu...

Hi,

It's not a matter of tolerance; you have missing atoms in the unit cell. AFAIR Cu multiplicity is 4, In is 4 and Se is 8 so there should be a total of 16 atoms -> natom

Kind regards,

Alain

Hi letuan,

No, libxc should use the Intel compilers you specified although there is no problem to mix libraries compiled with gnu compilers and Intel compilers. Would you be so kind to post the /home/letuan/Programs/abinit-7.2.1/fallbacks/sources/libxc-2.0.1/config.log file.

Kind regards,

Alain

many thanks for your feedback

Alain

Configure options and libs explain the segfaults you experienced, not the difference between versions nsim? I don't know that one ... are you talking about nsym? By specifying nsym 1 you force to have no symmetry i.e. only identity (and I would add symrel to be sure which one is applied). Which spac...

Hi, The segmentation fault is probably related to a bug in your implementation of BLAS. Configure abinit with the option --enable-zdot-bugfix and recompile. You may still have problems with Wannier functions if you use them. About the consistency between Abinit versions. A great care is devoted to t...