ABINIT Discussion Forums

Hi! While compiling abinit with gfortran 4.9.0, I noticed, that a bug in the file src/67_common/odamix.F90 blocks further compilation. The full error message is: mpifort -DHAVE_CONFIG_H -I. -I../.. -I../../src/incs -I../../src/incs -I/home/stefan/Build/abinit-7.6.3/fallbacks/exports/include -ffree-f...

Hello! I wanted to try the wavelet code, which needs BigDFT. The problem is, that I can't compile BigDFT within abinit and the version from bigdft.org is not compatible. I'm using gcc 4.8.2. The problem with the fallback is, that while performing make in ~abinit/fallbacks/sources/bigdft-abi-1.0.4, i...

Hello! I'm experiencing reproducible SEGFAULTS when using Abinit 7.4.3 compiled with ifort 14.0.0 to calculate the bandstructure and wavefunction of SnTe. I did some tests, to check, where the error comes from: gfortran 4.8.2 + openmpi 1.6.5 : works perfectly ifort 14.0.0.080 + openmpi 1.6.5 : SEGFA...

The problem is the handling of so called DSOs. The problem doesn't appear with newer versions of ld.

You could also solve this problem by commenting the appropriate line in config.h

Hello! I'm trying to do some grouptheoretical calculations with the wavefunctions which I can get from cut3d. My calculations with materials, which can be calculated without spin-orbit-coupling (like Cu or GaP) show perfect results compared with theory. But when I want to do grouptheoretical project...

Since I don't want to change the physical problem and only want to calculate another part of the solution, I searched a bit further in the documentation. I found the variables wfoptalg and eshift . If you set wfoptalg to 3, the algorithm will solve for nbands around eshift. Except for some convergen...

At the moment I try to calculate a 2x2x2 supercell of a material with 10 electrons in the primitive cell taking SO-coupling into account. The resulting number of bands, needed to reach the fermi energy is 10x2x2x2=80 bands. Together with a nice resolution of 80 kpoints, I have to calculate at least ...

Hello! I tried to calculate the band structure and wavefunctions of copper. When I exported the wavefunction with cut3d, I got a parallelepiped (strange output form...) and noticed, that the use of the bloch theorem to get the wave function in neighbouring unit cells introduces discontinuities inste...

The fault was on my end... I didn't think about folding of the bands in this cell which is kind of a supercell.


Thanks anyway!

Hello! At the moment I'm trying to convert tutorial #3 from the fcc coordinates to sc coordinates because I need the wavefunction in the whole cubic cell. To do this, I started from the file tbase3_5.in by substituting the basis vectors with the simple cubic ones and replacing the k-vectors with the...