ABINIT Discussion Forums

Hello,

I use 6c.lda.atompaw, but set the parameter "pawecutdg", according to the tutorial https://docs.abinit.org/tutorial/paw1/# ... ith-abinit .

Hi, concerning atomic data parameters, something is in the supplementary material (right side on the page https://doi.org/10.1039/C9CP02455G ), see http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g2.pdf , quoting "...the polarizability-scans, r42 expectation values, and hydride structures and ...

Hello, I used milias@lxir127.gsi.de:/data.local1/milias/software/abinit/abinit-8.10.3/../configure FC=mpif90 CC=mpicc --with-mpi --prefix=$PWD giving milias@lxir127.gsi.de:/data.local1/milias/software/abinit/abinit-8.10.3/bin/../abinit -b -------------------------------------------------------------...

Hello, I dowloaded https://www.quantum-espresso.org/upf_files/H.rel-pbe-kjpaw_psl.1.0.0.UPF PAW full-relativistic potential for H atom and tried test calculation with H2 molecule in box. I got error related to to reading the pseudopotential --- !ERROR src_file: m_pspheads.F90 src_line: 519 mpi_rank:...

Dear Erik, indeed, the corresponding author ( https://workadayqc.blogspot.com/ ) confirmed me in the email that these 8 POTCAR's ( http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g3.zip ) are not under VASP license and are free to use. Now the question is how to convert these file into abinit ...

Hello, has this issue been fixed ? I am also interested in full relativistic calculations...

Hello, with abinit-8.10.3 I am trying the tutorial PAW1, https://docs.abinit.org/tutorial/paw1/ , abinit < tpaw1_1.files > log 2> err & . However, I get the error --- !ERROR src_file: m_vtowfk.F90 src_line: 1136 mpi_rank: 0 message: | The eigenvector with band 1 has zero norm. This usually happens w...

Hello, there is nice the work of Tromach et al., https://doi.org/10.1039/C9CP02455G . Authors constructed D3 enhanced PAW potentials for some superheavy elements, but only in VASP POTCAR format (see them http://www.rsc.org/suppdata/c9/cp/c9cp02455g/c9cp02455g3.zip ) . Please is there a viable way to...

Hello,
please is there any progress in generating and potentially sharing fully relativistic pseudopotentials ?

Greetings, dear Abinit community,

looking into https://www.abinit.org/psp-tables I wonder if somebody has generated already potentials and datasets also for superheavy elements up to Z=118 (that is the Og element).

Thanks, Miro