Models: Sqw: phonons: support Siesta

McStasMcXtrace / iFit

a simple library to analyze data (with McCode and Phonons/DFT hooks). :warning: this project has been moved to https://gitlab.com/soleil-data-treatment/soleil-software-projects/remote-desktop

http://ifit.mccode.org

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Models: Sqw: phonons: support Siesta #122

Closed farhi closed 6 years ago

farhi commented 6 years ago

Siesta can also be considered:

farhi commented 6 years ago

Siesta easy to install:

get tar.gz, extract
go into Obj directory
sh ../Src/obj_setup.sh
cp gfortran.make arch.make

build serial.

To build with MPI, use:

https://pelios.csx.cam.ac.uk/~mc321/siesta.html

Then get pseudo potentials (LDA/GGA-TM and LDA/GGA-FHI available).

farhi commented 6 years ago

Siesta pseudo potentials Obtained using NNIN/C Pseudopotential Virtual Vault

http://nninc.cnf.cornell.edu/

Command used to retrieve:

wget -r -l1 --no-parent -A "*.psf" http://nninc.cnf.cornell.edu/psp_files/

These are TM potentials. No (semi core, relativistic, nonlinear)

*.psf: LDA PZ TM 74 elements
*-gga.psf: GGA PBE TM 67 elements

Could also get psf files from: Abinit FHI conversion

farhi commented 6 years ago

Tested SIESTA with TM pseudo.

Al 'normal smearing' 0.13 eV: OK
Al 'metal' give strange stuff (wrong).
MgO 'normal smearing' 0.13 eV: wrong. 86% negative modes...

Should test with FHI pseudo. Rebuilt debian package with TM and FHI.

farhi commented 6 years ago

Pseudo.zip

Collected TM and FHI pseudo for SIESTA. Shipped with the Debian package:

/usr/share/siesta/pseudo -> TM GGA and LDA
/usr/share/siesta/pseudo/FHI -> ABINIT FHI GGA and LDA

farhi commented 6 years ago

Done with commit https://github.com/McStasMcXtrace/iFit/commit/be71f935d2b1d6bfc834bd3a31a07c01cc0d19e2