ABINIT Discussion Forums

Boris Dorado stated If your atom of interest is not in a terribly unstable position, it should stay at its initial location and you'll be able to quantify the change in the cell volume with respect to the atom position. In case the atom position is a saddle point and that your atom tends to get back...

Hello all! I am examining the variation of the ground state energy as I scan the location of a single atom in the primitive cell of a multi-atom hexagonal structure. This is readily done if optcell = 0, but I'd like to check whether the changes of the atom's position causes (slight) changes in the p...

for run an Abinit calculation, I use mpirun -np 2 -machinefile xxxx abinit <name.files> &log but I don't understand what I have to put for the option machinefile On my 8-core Mac Pro I simply use mpirun -np 8 abinit < in.files >& in.log & that is, without a machinefile xxxxx analog. You...

My compliments to those responsible for 6.8.1! Out of curiosity, I tried building 6.8.1 with gcc 4.5 and its gfortran counterpart [on Mac OS 10.6.8] by using the COMPILER flags CFLAGS_EXTRA="-fopenmp" FCFLAGS_EXTRA="-fopenmp" It appears as if only minor errors prevented AB from b...

Alain, Many thanks for the reply and the explanation of what it was I downloaded! For those who might be curious: (Remarks relevant to running on OS X 10.6.7 on an 8-core early 2008 Mac Pro, 14GB RAM) 1) DESPITE being launched with mpirun, I found (when I got home and could see a system usage monito...

Many thanks for your work, Alain! I'm used to running the binaries *I* built from scratch using OpenMPI via, e.g., /opt/openmpi-1.5/bin/mpirun -np 8 /pathtomyexecutable < MkSCF-BigEcut.files >& MkSCF-BigEcut.log & and then watching 8 instances of abinit running, each with >99% usage of a CPU...

Howdy all! For the last several 5.x and 6.x releases of ABINIT I've had trouble building libxc support under Mac OS 10.x (10.6.6 at the moment), so have used --disable-libxc. Since that's no longer an option, I'm trying to actually find out what was stopping libxc from building correctly during the ...

Howdy all. I have an 8-core Mac Pro, so needed MPI support. Following Alain Jacques's suggestion, I was careful to use a uniform release of the gfortran-related compilers, which I'd installed (in my case) with macports Building openmpi version 1.5 (under bash): export F77=/opt/local/bin/x86_64-apple...

I would also urge you to examine VESTA, available from http://www.geocities.jp/kmo_mma/crystal/en/vesta.html
It reads XCrysDEN files readily and I have found it to be very robust.

Greetings all! I'm doing some Au slab calculations with AB 6.0.3 and am trying to relax interlayer spacings (along z) below an adsorbed molecule. With 11 atoms per primitive cell (6 in the molecule), I'm TRYING to freeze all coordinates of atoms 1 and 2 and the x- and y-coordinates of atoms 3, 4, an...