ABINIT Discussion Forums

I want to make an input file for hexagonal crystal structure of ZnO, for two atoms per unit cell it is ok. If I want to generate supercell, then how I modify my atomic positions, and what is the value of rprim should I use.
and same set of k-point mesh (ngkpt) should be used or not.

Ashish

I tried to optimise a hexagonal unit cell. but after optimisation its xred values are totally changed, but this has not happen in case of fcc, bcc (neglisible variation). is there any input variable using that we can fixed the values of reduced coordinates of atoms in optimisation. can anyone give s...

Dear Pouillon,
I have attached config.log file.
Please see it and give suggestions.

Ashish

Dear Pouillon,

I have done whatever you have suggested (i.e. download the source tarball of Abinit and restart the installation from scratch). sufficient free space are there in my hard disk . But, again it does not work.

Dear Pouillon,

I have done whatever you have suggested. but it does not work.


I think my computer in working fine. As earlier versions of abinit-6.4 have been properly installed.


with best wishes

Ashish

Hello sana, configure: error: no Fortran compiler available sometimes in linux fortran compiler is not installed. as you have mentioned you are using suse go to its package or CD and install fortran from it. and the supporting files you are mentioning are also available in the suse package. with bes...

I tried to configure abinit-6.8.2. on suse-11.3 (64 bit). But facing problem I make a directory /home/ashish/abinit-6.8.2/tarballs for LINALG and other plugins and given its path on configuration but it does not work. I also downloaded all plugins from internet and placed in the above folder (tarbal...

can. we calculate the nudged elastic band using ABINIT

Sir,
the experimental values for Ni3Al are
c11=230GPa
c12=150GPa
c44=131GPa

I will try as per your suggestion.

regards,
Ashish

Again, I have tried with ecut 20 Ha, ngkpt 8x8x8, nband 20, tsmear .02 Ha ( ni3al.in file enclosed) the elastic constants in Ha/(Bohr)3 is Rigid-atom elastic tensor , in cartesian coordinates, j1 j2 matrix element dir pert dir pert real part imaginary part 1 7 1 7 0.1384157620 0.0000000000 1 7 1 8 0...

I have problem in calculating the elastic constants of Ni3Al alloys. I have attached the input file with this mail and after running the programme we get output in which elastic constants are (here the Rigid-atom elastic tensor is for first set of kpoints ngkpt1 2 2 2) Rigid-atom elastic tensor , in...

Sir, As per your suggestion, I install again Abinit-6.0.4 as root When I give the command make check it runs and stops mentioned below Testing the Abinit code on the test Linux platform Suite of various fast tests of abinit and newsp Following tests will be run: first to end Do not create directory,...

Dear Sir, I am a new user of ABINIT. I have installed the latest version of ABINIT (abinit-6.0.4) on my PC having linux version I have read the tutorial, when I run programmes of lesson1 and 2 it run quite easily. when I tried to run for lesson3 (taking all the files mentioned in lesson3). It runs b...