ABINIT Discussion Forums

In ABINITv7.3.2 (merge next week-end),
I am about to accept a modification of the default value
of icutcoul from 3 to 6, ... unless somebody opposes with good arguments ...
Best regards,
Xavier

Postdoctoral opportunities with X. Gonze (U. C. Louvain) Several postdoctoral opportunities in the framework of a joint European Union - Louvain agreement are available, with start between April 2013 and mid-September 2013. The applicant will work on one of the following topics : - Understanding lum...

The CECAM School on "Response treatment for the dynamical properties of materials with the ABINIT package" will take place from 22 to 26th of October, 2012 at the ETH, Zurich, Switzerland. This tutorial is aimed to young European students and postdocs interested in first-principle calculat...

Registration deadline: September 13th 2011 International school on EXTENDING THE FIELD OF AB INITIO NANOSCIENCE SIMULATIONS WITH HIGH PERFORMANCE SUPERCOMPUTERS Using ABINIT on hundreds to thousands of processors November 14th to November 18th 2011 m The motivation of this international school is to...

Hi, There is a minor error in a write format in the metric.F90 routine, line 112 : write(message,'(3a,3(a,3es16.6,a),7a)')& should be changed to write(message,'(2a,3(a,3es16.6,a),7a)')& You can do this by going to src/42_geometry, then editing metric.F90, then recompile. You will then get th...

Dear ABINIT users, At the request of one of our important funding sources, a user survey is organized in the context of the European Theoretical Spectroscopy Facility ( http://www.etsf.eu ). This survey targets several first-principles applications, forming the so-called "ETSF software suite&qu...

A postdoctoral research associate position is available this year at the center for functional nanomaterials at Brookhaven National Lab. This position requires a Ph.D. in physics, chemistry or materials science with primary focus on theoretical research. Candidates should have a strong record of res...

OK, included in forthcoming v6.6.0 and later !
Xavier

Dear ABINIT developers, As many of you know already, the next ABINIT developer workshop will be held 11-14 April 2011, in Han-sur-Lesse Belgium. Please, see m. More information will be posted in the following weeks, but the registration part is already OK : m The deadline is January 15. Since the nu...

Hi Yann,
Unfortunately, pouillon/6.5.2-public/435 did not succeed today...
To which branch are your referring with "revno 437" ? I did not see
any revno 437 in the test farm this night ... Forgot to push ?
Xavier

Fixed in v6.4.2, soon to come !
Xavier

mverstra wrote:ok, this has been incorporated in 6.2.3 (next production release)

Unfortunately not : was slightly too late.
But has been incorporated in 6.3.1, so will appear in one month or so in 6.4.x

Xavier

Dear Adam, Technical answer : in ABINIT, the G=0 component of the combined Hartree+local potential is set to zero. Physcal answer : with only a periodic calculation, there is no correct way to compute the work function ! Indeed, the latter depends on the dipole at the surface of the sample (so, diff...

Dear Joe, Yes, make dist is indeed broken in the current v6.3.1 trunk. It happened on July 30, with Matteo introducing m_xmpi.F90 in 12_hide_mpi, with a list of includes of F90 routines, and suppression of these routines from the 12_hide_mpi/abinit.src file. The latter list is used by the build syst...

The reason for the crash is the MPI tag value of 57723432. The MPI specification says implementations must support a tag value of at least 32767 (the upper bound is given by MPI_TAG_UB). However, the majority of MPICH2 implementations use a value of 2,147,483,647, which could explain why this bug i...

Thank you Prof.Gonze for your reply. I have 46 atoms in system. Is there any sample file to show how I can deal with the relevant input variables ? Best regards,Payam Norouzzadeh Yes, to have to dig in the tests/*/Input/*in files (and associated documentation tests/*/README) there are tests cases w...

make[5]: Entering directory `/root/mpiexec/abinit-6.0.4/plugins/etsf_io/etsf_io-1.0.2/src/group_level' /usr/lib64/openmpi/1.2.5-gcc/bin/mpif90 -I../../src/low_level -I. -I/root/mpiexec/abinit-6.0.4/plugins/netcdf -g -O2 -mpowerpc64 -c -o etsf_io.o etsf_io.f90 etsf_io_split_get.f90: In function âets...

payam wrote:Is there any example or sample file to show how we can use spgroup flag to introduce the structure instead of using rprim,....?

Many. Try :
cd tests
grep spgroup */Input/*in

X.

payam wrote:In blok 3 the following element is missing :
idir1,ipert1,idir2,ipert2= 1 3 1 3

How many atoms do you have in your cell ?
If natom=2 , then ANADDB is missing the d/dk perturbation (see
the rfelfd input variable)
If natom>2 , then you need to change rfatpol

X

First, the lowest bands which are exactly the same in the paper between the L and Gamma points are slightly different in my calculation (both for Si and Ge) You mean : they should be degenerate. Yes, indeed. I suspect that nband 6 is the cause of the problem, perhaps there is a degeneracy between t...

when I tried to run for lesson3 (taking all the files mentioned in lesson3). It runs but taking long time means it runs for more than 2 days but not completed. No, this is not normal ... You can find typical corresponding output files in tests/tutorial/Refs , you will see that you need between seco...

Actually, I just want to study graphene. When I do convergence study of gw parameters, I used Gamma point (0,0,0). But now I want to calculate the band gap of graphene, which means I have to calculate the energy in K point (-1/3 1/3 0.0). Can the input variable value studied from Gamma point use in...

Dear Jiangx, I want to ask a question: if I made a convergence study using Gamma point(0.0 0.0 0.0), could I use these input parameters for other k points in the same grid, which means I would not change the ngkpt and shiftk. In general this is true... But for small systems (with a large Brillouin z...

The major problem is with the exchange-correlation functional ... None of the LDA or GGAs is self-interaction free and exact for the Hydrogen case. By contrast, for the hydrogen atom, using -1/r, that is the so called Fermi-Amaldi correction (ixc=20), is the exact XC functional. Actually, this examp...

Dear Martin, Question A: Is there a way to auto-generate k-point grids that contain gamma, similar to the use of kptrlen? No. But you might modify the routine testkgrid.F90 to suit your needs ... Question B: Should I start with a different (more efficient) grid for the ground state run and then swit...