ABINIT Discussion Forums

okay, I now tried to increase kptrlen to reach convergence in the distance of the unit cell atoms however, I am currently at kptrlen 115 and It still doesn't seem to converge. There are a few plateaus, but it always starts to jump again. This occurs both at the so and the no-so case. What would you ...

Hello!

I've been using the version I found in my package repositories (aptosid) - I now deinstalled it and will try to compile it on my own.
Unfortunately, I don't have fortran 11 avileable - I'm using gfortran-4.4

I'll try to run your file as soon as I'm done installing - information will follow

I'm currently using an Intel Pentium 4 with 3.00 GHz and 3GB RAM - running a Debian Sid "Aptosid" Distribution (But I guess that is of no importance at all ) I also thought that was quite long - Don't know why ... Thank you for the explanation - I think I'm understanding more and more abou...

Thank you very much for your Help! Your input file took my Computer here about 22 Minutes, but everything went fine I have to admit I'm having a hard time understanding what kpt really does - mainly because of some confusion concerning shiftk - me and some of my colleagues just can't find out how th...

I'm trying to use the hexagonal structure,
unit cell should be
a1 = (-0.5 a, -sqrt(3)*a/2 , 0)
a2 = (a, 0, 0)
a3 = (0, 0, c)
with a = 4.5332 A and c = 11.7967 A (A = Angström)
(Ph. Hofmann: The surfaces of Bismuth: Structural and electronic properties, Prograss in Surface Science 81 (2006), p196)

ok, I now tried to raise ecut to 25 and tried to run the code at first without a convergence study - since I had to raise the SCF cycles to 40 - it also took some time. Now I have an entirely different Problem: chkdilatmx: ERROR - The new primitive vectors rprimd (an evolving quantity) are too large...

I am currently on ecut 8.0 (didn't change it in the t34.in file) - and didn't perform a check first.
Is there a conventional order to do the convergence checks?

Hello out there! I'm trying to learn how to run abinit and tried the tutorials 1-4. I figured, since there was a structure optimization for Silicon, that it would also be possible to perform this for Bismuth, which I have special interest in. However, after changing t34.in for my needs (acell and rp...