.. _setups: .. _datasets: ================= Atomic PAW Setups ================= A setup is to the PAW method what a pseudo-potential is to the pseudo-potential method. All available setups are contained in :ref:`tar-files `. There are setups for the LDA, PBE, revPBE, RPBE and GLLBSC functionals. Install them as described in the :ref:`installation of paw datasets` section. The setups are stored as compressed :ref:`pawxml` files. .. _setup releases: Setup releases ============== .. list-table:: :header-rows: 1 * - Date - Tarfile - * - Feb 22 2024 - 24.1.0_ - New 14 electron Cr PAW potential added. For high accuracy, it is recommented over the old 6-electron version (which is still the default). You can use it by specifying ``setups={'Cr': '14'}`` (see also :ref:manual_setups). It has been generated with the following command:: $ gpaw dataset Cr -sw -r2.0 -P3s,4s,3p,4p,3d,d,F -fPBE -t 14 -b There is also an LDA version of the potential. * - Mar 22 2016 - 0.9.20000_ - * - Mar 27 2014 - 0.9.11271_ - * - Oct 26 2012 - 0.9.9672_ - * - Apr 13 2011 - 0.8.7929_ - * - Apr 19 2010 - 0.6.6300_ - * - Jul 22 2009 - 0.5.3574_ - .. _periodic table: Periodic table ============== === === === === === === === === === === === === === === === === === === H_ He_ Li_ Be_ B_ C_ N_ O_ F_ Ne_ Na_ Mg_ Al_ Si_ P_ S_ Cl_ Ar_ K_ Ca_ Sc_ Ti_ V_ Cr_ Mn_ Fe_ Co_ Ni_ Cu_ Zn_ Ga_ Ge_ As_ Se_ Br_ Kr_ Rb_ Sr_ Y_ Zr_ Nb_ Mo_ Tc Ru_ Rh_ Pd_ Ag_ Cd_ In_ Sn_ Sb_ Te_ I_ Xe_ Cs_ Ba_ La_ Hf_ Ta_ W_ Re_ Os_ Ir_ Pt_ Au_ Hg_ Tl_ Pb_ Bi_ Po At Rn_ === === === === === === === === === === === === === === === === === === .. toctree:: :glob: :hidden: [A-Z]* .. _installation of paw datasets: Installation of PAW datasets ============================ The PAW datasets can be installed automatically or manually. To install them automatically, run :command:`gpaw install-data {}`. This downloads and unpacks the newest package into :file:`{}/gpaw-setups-{}`. When prompted, answer yes (y) to register the path in the GPAW configuration file. To manually install the setups, do as follows: 1) Get the tar file :file:`gpaw-setups-{}.tar.gz` of the of PAW datasets from the :ref:`setups` page and unpack it somewhere, preferably in ``$HOME`` (``cd; tar -xf gpaw-setups-.tar.gz``) - it could also be somewhere global where many users can access it like in :file:`/usr/share/gpaw-setups/`. There will now be a subdirectory :file:`gpaw-setups-{}/` containing all the atomic data for the most commonly used functionals. 2) Set the environment variable :envvar:`GPAW_SETUP_PATH` to point to the directory :file:`gpaw-setups-{}/`, e.g. for bash users, you would put into :file:`~/.bashrc`:: export GPAW_SETUP_PATH=~/gpaw-setups- Refer to :ref:`using_your_own_setups` for alternative way of setting the location of PAW datasets. .. note:: In case of several locations of PAW datasets the first found setup file is used. .. envvar:: GPAW_SETUP_PATH Colon-separated paths to folders containing the PAW datasets. See also `NIST Atomic Reference Data`_. .. _NIST Atomic Reference Data: http://physics.nist.gov/PhysRefData/DFTdata/Tables/ptable.html Tests ===== .. toctree:: :titlesonly: g2_1 dcdft Advanced topics =============== .. toctree:: :titlesonly: generation_of_setups pawxml .. _24.1.0: https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-24.1.0.tar.gz .. _0.9.20000: https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.20000.tar.gz .. _0.9.11271: https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.11271.tar.gz .. _0.9.9672: https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.9.9672.tar.gz .. _0.8.7929: https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.8.7929.tar.gz .. _0.6.6300: https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.6.6300.tar.gz .. _0.5.3574: https://wiki.fysik.dtu.dk/gpaw-files/gpaw-setups-0.5.3574.tar.gz .. _H: H.html .. _He: He.html .. _Li: Li.html .. _Be: Be.html .. _B: B.html .. _C: C.html .. _N: N.html .. _O: O.html .. _F: F.html .. _Ne: Ne.html .. _Na: Na.html .. _Mg: Mg.html .. _Al: Al.html .. _Si: Si.html .. _P: P.html .. _S: S.html .. _Cl: Cl.html .. _Ar: Ar.html .. _K: K.html .. _Ca: Ca.html .. _Sc: Sc.html .. _Ti: Ti.html .. _V: V.html .. _Cr: Cr.html .. _Mn: Mn.html .. _Fe: Fe.html .. _Co: Co.html .. _Ni: Ni.html .. _Cu: Cu.html .. _Zn: Zn.html .. _Ga: Ga.html .. _Ge: Ge.html .. _As: As.html .. _Se: Se.html .. _Br: Br.html .. _Kr: Kr.html .. _Rb: Rb.html .. _Sr: Sr.html .. _Y: Y.html .. _Zr: Zr.html .. _Nb: Nb.html .. _Mo: Mo.html .. _Ru: Ru.html .. _Rh: Rh.html .. _Pd: Pd.html .. _Ag: Ag.html .. _Cd: Cd.html .. _In: In.html .. _Sn: Sn.html .. _Sb: Sb.html .. _Te: Te.html .. _I: I.html .. _Xe: Xe.html .. _Cs: Cs.html .. _Ba: Ba.html .. _La: La.html .. _Hf: Hf.html .. _Ta: Ta.html .. _W: W.html .. _Re: Re.html .. _Os: Os.html .. _Ir: Ir.html .. _Pt: Pt.html .. _Au: Au.html .. _Hg: Hg.html .. _Tl: Tl.html .. _Pb: Pb.html .. _Bi: Bi.html .. _Rn: Rn.html