ABINIT Discussion Forums

Hi, I hope I found the solution of my problem. Please correct me if I'm wrong. I applied the following short patch to src/42_geometry/mkrdim.F90 file: --- mkrdim.F90.orig 2010-09-04 19:14:29.000000000 +0400 +++ mkrdim.F90 2011-12-13 23:30:16.000000000 +0400 @@ -58,7 +58,7 @@ do ii=1,3 do jj=1,3 - rp...

Hi Josef, Thank you for your explanation, it looks reasonable and I succeeded to make my first example runnung without errors. But I don't understand how to construct the rprim matrix for the second example (SQS structures may need even more complex rprims). My crystal has a primitive orthorhombic p...

Hi, I'm running calculations using SQS structures, and usually need some "strange" rprim vectors. During my experiments I discovered an obvious bug in abinit concerning the calculation of the translation vectors. Here is an example. The following is a part of the input file: #Definition of...

Dear Josef, Thank you for your reply. I hope the strain perturbation + PAW will be coded some day. I'm afraid I was too optimistic saying that phonon RF + PAW pseudopotentials is OK. I have performed much testing, and for TiO2 at the Gamma point I got this strange response: Subroutine unknown:0:BUG ...

Hi, I'm trying to test new algorithm for RF calculations with PAW pseudopotentials. abinit 6.8.2 is compiled with ifort 11.1.069 and openmpi 1.2.8 on Linux system. The rfphon perturbation part is OK, at the Gamma point I get the frequencies close to those obtained with other pseudopotentials. Howeve...