ABINIT Discussion Forums

Hi Alain, Thanks a lot for your reply! Now it works. I also tried brvlatt=-1 and natom=10 and it gives me the primitive cell. So I guess for generating conventional cells we should use brvlatt=0 and natom=<total # atoms in conventional cell> and for primitive cells we should use brvlatt=-1 with nato...

I am trying to build a monoclinic cell of Ga2O3, with a =12.23, b=3.04, c=5.80, and beta=103.7. From the international tables, this belongs to space group #12, with 5-atoms specified, each of multiplicity 4, which results in a total of 20 atoms in the cell. Here is how I specified the input file: sp...

Hello Alain, Thank you very much for your reply. You were right, there's no mpif90 there. I asked my system administrator about this and he said that the package is out of date. I used openmpi instead, and complied a version that seems to be working well so far. Thank you very much for your help! Re...

I encouter some problems in parallelizing abinit on my machine. Here is the basic info: (1) the compiler (vendor and release: e.g. intel 10.1): intel/fce/10.1.012/ (2) the architecture (e.g. 64-bit IBM SP5) : 64-bit Intel(R) Xeon(R) (3) if the problems occur compiling in serial/in parallel: parallel...