ABINIT Discussion Forums

Hi, I've used abinit-7.2.1 to generate KSS files from calculations using HGH pseudos. You have to apply the yambo patch you'll find in the main abinit directory before configuring and compiling. The more recent versions seem to have the patch files too, but I don't know if it's really needed any mor...

Hi, I've been doing some DOS calculations with abinit 7.2 within the PAW formalism. I managed to run the calculations successfully on CuO with 6x6x6 kpt grid, but for a 8x8x8 grid the code crashes after writing out the density at the end of the SCF run. I see two files named fort.300 and fort.400. T...

Hi all,

Couple of more bits of info on this (I'm not sure if this is relevant):

-Another input that uses HGH pseudos does not exhibit the same behavior.
-But that input does not try to read output wave functions from a previous calculation.
BR,
Kari

This was mainly due to me not reading the psp info files from the abinit docs thoroughly enough. Also a small bug fix was needed for APE to print PPs in pspcod 5. So if anyone needs to generate relativistic pseudos for abinit with APE, use APE version 2.0.2 and abinit5 for the pseudopotential format.

Here's a ps file plot of the DOSs I got from the calculation I mentioned above. The HGH & non-rel MRPP DOS look pretty much the same as in Campillo et. al. PRB 59 (1999) 12188-12191. All calculations were performed at fixed ecut and kgrid at the experimental lattice constant. The ecut is a bit o...

Hi, I've been generating MRPP pseudos for loss function calculations using the abinit+dp combination. I need the pseudos to include semicore states for my purposes. I'd go with the HGH pseudos available on the abinit website, but unfortunately using them causes the KSS file generation in abinit to f...

Hi,

This is an i/o issue (google the term endian/endianness for more info). The solution depends on the compiler you have used with DP.
Check the file "INSTALL" in the directory where you extracted the source code, the
last chapter in this file deals with this issue.

BR,
Kari