ABINIT Discussion Forums

Hi, I'm trying to test the PAW dataset of oxygen from atompaw website. The ecut and pawecutdg of my input file is 20 and 80 Hartree, but I always get the following WARNINGs " mkdenpos : WARNING - Density went < 0 at 1459478 points and was set to 1.00E-14. Lowest was -0.71E-05. Likely due to too...

Dear all I'm using the Teter's extended norm-conserving PP (pspxc=1) and the T-M PPs (pspxc=2) for response function calculations. Certainly I got WARNINGs complaining that I should change my PPs for the ixc consistency. In the BASIC variables, it had been mentioned that "the choices ixc=1, 2, ...

Hi all I'm trying to calculate the phonon band of Ba(Ti1-xZrxO3) (x=0.125) with a 2x2x2 supercell structure using abinit 5.4.4p. During the non self-consistent calculation, an error occurs: "occeig : ERROR - In a non-metallic case (occopt<3), for a RF calculation, if the eigenvalues are degener...

Dear all I'm using the Teter's extended norm-conserving PPs (downloaded from the page of abinit) and the VCA scheme to calculate the phonon structure of (Sr1-xBax)TiO3. The GS+RF files for (Sr0.5Ba0.5)TiO3 is ======================================================== ndtset 37 # dataset1: usual ground...

I guess MR is short for M. Rappe and it's the scheme used in OPIUM.

Thanks for your reply!
I've just read the APE's manual and found only MRPP scheme. Is it the same scheme as Teter extended norm-conserving?

Hi, I am new to abinit and would like to use Teter "extended norm-conserving" pseudopotentials for calculations of some ferroelectric oxides.
I couldn't find Sn in the database and want to generate a homemade PP. The question is: is there any program support this kind of pseudopotentials?