ABINIT Discussion Forums

I think I have now realized that the lattice involved is not a simple AF system, but as the note within the tutorial input files mention, it is a spin-spiral. Then it makes sense. The first two lattice vectors are to conventional face-points, the third to a conventional vertex. One face-point is int...

The tspin_2.in and tspin_3.in tutorials for AF fcc Fe both have this: rprim 0.5 -0.5 0.0 0.5 0.5 0.0 0.0 0.0 1.0 xred 0.0 0.0 0.0 0.5 0.0 0.5 spinat 0.0 0.0 4.0 0.0 0.0 -4.0 I might be wrong but it seems like for atom 2 xred should be 0.5 0.5 0.5. Or were these intended to be xcart values? I'm think...

Hi Jordan, thanks for the reply. I'll see if I can get that. For now I've realized that you don't actually need atompaw+libxc to use PAWs. So I've got a working compile now, MPI version. abinit compile notes abinit's own install notes: m see also ~abinit/doc/INSTALL Load Stampede modules: 1) intel/1...

Hi Marchal, I have a very similar problem but not on MacOS, and I suspect MacOS is unrelated. Looks like maybe a config problem with the libxc compile, but I don't know, I'm stuck on the same problem. Here's my thread: http://forum.abinit.org/viewtopic.php?f=2&t=3389#p10340 Let me know if you fi...

I'm stuck at the libxc compile, but here's what I have for now... modules I have loaded on Stampede: 1) intel/15.0.2 2) mvapich2/2.1 3) xalt/0.6 4) TACC 5) fftw3/3.3.4 6) gsl/1.16 (m) I would like to install abinit with atompaw/libxc, but I'm stuck at compiling libxc properly. Actually I don't notic...

Does anyone have compile experience on any XSEDE supercomputers, and would be willing to share config files etc? I'm about to embark on installation on various computers, e.g. Stampede, Maverick, Jetstream, Comet, Gordon, OSG, Bridges, etc. But every computer will have its own challenges, so it seem...

I'm getting the same, or at least a very similar, error without using GPAW. I'm using JTH-PBE-atomicdata-0.2, paw data files. What is the warning coming from? And how serious is this? Here it is: pawpsp_calc: WARNING - Max. radius for Vloc was too large (> 20.00 a.u.) ! Numeric noise was possible. M...