Search found 10 matches

by miro_ilias
Fri Jul 17, 2020 9:54 am
Forum: Link to other codes
Topic: The eigenvector with band 1 has zero norm
Replies: 5
Views: 9899

Re: The eigenvector with band 1 has zero norm

Hello,

I use 6c.lda.atompaw, but set the parameter "pawecutdg", according to the tutorial https://docs.abinit.org/tutorial/paw1/# ... ith-abinit .
by miro_ilias
Mon Jul 13, 2020 10:23 pm
Forum: Link to other codes
Topic: convert VASP POTCAR for Abinit
Replies: 5
Views: 9445

Re: convert VASP POTCAR for 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 ...
by miro_ilias
Mon Jul 13, 2020 9:51 pm
Forum: Link to other codes
Topic: The eigenvector with band 1 has zero norm
Replies: 5
Views: 9899

Re: The eigenvector with band 1 has zero norm

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 -------------------------------------------------------------...
by miro_ilias
Sun Jul 12, 2020 9:22 pm
Forum: Link to other codes
Topic: H2 example with PAW pseudopotential and spinorbital effects
Replies: 2
Views: 7769

H2 example with PAW pseudopotential and spinorbital effects

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:...
by miro_ilias
Sat Jul 11, 2020 10:48 pm
Forum: Link to other codes
Topic: convert VASP POTCAR for Abinit
Replies: 5
Views: 9445

Re: convert VASP POTCAR for Abinit

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 ...
by miro_ilias
Sat Jul 11, 2020 10:33 pm
Forum: Link to other codes
Topic: Reading psml pseudodojo potentials with spin-orbit
Replies: 5
Views: 20974

Re: Reading psml pseudodojo potentials with spin-orbit

Hello, has this issue been fixed ? I am also interested in full relativistic calculations...
by miro_ilias
Sat Jul 11, 2020 2:32 pm
Forum: Link to other codes
Topic: The eigenvector with band 1 has zero norm
Replies: 5
Views: 9899

The eigenvector with band 1 has zero norm

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...
by miro_ilias
Tue Jul 07, 2020 9:46 pm
Forum: Link to other codes
Topic: convert VASP POTCAR for Abinit
Replies: 5
Views: 9445

convert VASP POTCAR for Abinit

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...
by miro_ilias
Thu Jul 19, 2018 8:32 pm
Forum: Link to other codes
Topic: fully-relativistic PP generation using ATOMIC. [SOLVED]
Replies: 8
Views: 36431

Re: fully-relativistic PP generation using ATOMIC. [SOLVED]

Hello,
please is there any progress in generating and potentially sharing fully relativistic pseudopotentials ?
by miro_ilias
Thu Jul 19, 2018 8:29 pm
Forum: Link to other codes
Topic: Relativistic pseudopotentials and PAW datasets up to Z=118 ?
Replies: 1
Views: 2598

Relativistic pseudopotentials and PAW datasets up to Z=118 ?

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