Search found 7 matches

by snow
Tue Dec 12, 2017 7:16 pm
Forum: Input file
Topic: fcc Fe, antiferromagnetic lattice definition, tspin_2.in [SOLVED]
Replies: 1
Views: 512

Re: fcc Fe, antiferromagnetic lattice definition, tspin_2.in [SOLVED]

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...
by snow
Wed Dec 06, 2017 4:03 am
Forum: Input file
Topic: fcc Fe, antiferromagnetic lattice definition, tspin_2.in [SOLVED]
Replies: 1
Views: 512

fcc Fe, antiferromagnetic lattice definition, tspin_2.in [SOLVED]

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...
by snow
Thu Oct 13, 2016 7:19 pm
Forum: Platform specific questions
Topic: sharing .ac config and install files on supercomputers
Replies: 4
Views: 5909

Re: sharing .ac config and install files on supercomputers

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...
by snow
Wed Oct 12, 2016 2:03 am
Forum: Platform specific questions
Topic: problem with configuring Abinit with libXC on MacOs
Replies: 2
Views: 2746

Re: problem with configuring Abinit with libXC on MacOs

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...
by snow
Wed Oct 12, 2016 1:56 am
Forum: Platform specific questions
Topic: sharing .ac config and install files on supercomputers
Replies: 4
Views: 5909

stuck at libxc

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...
by snow
Fri Sep 30, 2016 11:33 pm
Forum: Platform specific questions
Topic: sharing .ac config and install files on supercomputers
Replies: 4
Views: 5909

sharing .ac config and install files on supercomputers

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...
by snow
Fri Aug 07, 2015 7:01 pm
Forum: Pseudopotentials and PAW datasets
Topic: Using GPAW setups
Replies: 4
Views: 3317

Re: Using GPAW setups

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...