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elk-lapw_6.3.2-2_armel.deb
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All-Electron Density-Functional Electronic Structure Code
| ویژگی | مقدار |
|---|---|
| سیستم عامل | Linux |
| توزیع | Debian Bullseye-11 |
| مخزن | Debian main armel |
| نام بسته | elk-lapw |
| نام فایل بسته | elk-lapw_6.3.2-2_armel.deb |
| نسخه بسته | 6.3.2 |
| انتشار بسته | 2 |
| معماری بسته | armel |
| نگهدارنده | Debichem Team <debichem-devel@lists.alioth.debian.org> |
| تاریخ ساخت | - |
| هاست سازنده | - |
| نوع بسته | .deb |
| آدرس صفحه اصلی | http://elk.sourceforge.net |
| مجوز | - |
| حجم دانلود | 3996076 |
| حجم نصب | 6507 |
Elk is an all-electron full-potential linearised augmented-plane wave
(FP-LAPW) code. By not including pseudo-potentials, Elk can provide very
reliable high-precision results and works for every chemical element. Features
include:
.
* FP-LAPW basis with local-orbitals
* APW radial derivative matching to arbitrary orders at muffin-tin surface
(super-LAPW, etc.)
* Arbitrary number of local-orbitals allowed (all core states can be made
valence for example)
* Total energies resolved into components
* Forces - including incomplete basis set (IBS) and core corrections work
with spin-orbit coupling, non-collinear magnetism and LDA+U
* LSDA, GGA and (potential-only) meta-GGA functionals available
* LDA+U: fully localised limit (FLL), around mean field (AFM) and
interpolation between the two; works with SOC, NCM and spin-spirals
* Isolated molecules or periodic systems
* Core states treated with the radial Dirac equation
* Spin-orbit coupling (SOC) included in second-variational scheme
* Non-collinear magnetism (NCM) with arbitrary on-site magnetic fields
* Fixed spin-moment calculations (with SOC and NCM)
* Time-dependent density functional theory (TDDFT) for linear optical
response calculations
* First-order optical response
* Non-linear optical (NLO) second harmonic generation
.
Elk is parallelized via hybrid OpenMP/OpenMPI.
جایگزین ها
| بسته | نسخه | معماری | مخزن |
|---|---|---|---|
| elk-lapw_6.3.2-2_amd64.deb | 6.3.2 | amd64 | Debian main |
| elk-lapw_6.3.2-2_arm64.deb | 6.3.2 | arm64 | Debian main |
| elk-lapw_6.3.2-2_armhf.deb | 6.3.2 | armhf | Debian main |
| elk-lapw_6.3.2-2_i386.deb | 6.3.2 | i386 | Debian main |
| elk-lapw_6.3.2-2_mips64el.deb | 6.3.2 | mips64el | Debian main |
| elk-lapw_6.3.2-2_mipsel.deb | 6.3.2 | mipsel | Debian main |
| elk-lapw_6.3.2-2_ppc64el.deb | 6.3.2 | ppc64el | Debian main |
| elk-lapw_6.3.2-2_s390x.deb | 6.3.2 | s390x | Debian main |
نیازمندی
| مقدار | نام |
|---|---|
| - | libblas3 | libblas.so.3 |
| >= 2.29 | libc6 |
| >= 3.3.5 | libfftw3-double3 |
| >= 4.0 | libgcc-s1 |
| >= 10 | libgfortran5 |
| >= 4.9 | libgomp1 |
| - | liblapack3 | liblapack.so.3 |
| >= 4.0.5 | libopenmpi3 |
| >= 4.2.1 | libxc5 |
| - | mpi-default-bin |
نحوه نصب
نصب پکیج deb elk-lapw:
sudo apt-get install elk-lapw_6.3.2-2_armel.deb
فایل ها
| مسیرها |
|---|
| ./usr/bin/elk-bands |
| ./usr/bin/elk-lapw |
| ./usr/bin/eos |
| ./usr/bin/spacegroup |
| ./usr/bin/xps_exc |
| ./usr/share/doc/elk-lapw/changelog.Debian.gz |
| ./usr/share/doc/elk-lapw/changelog.gz |
| ./usr/share/doc/elk-lapw/copyright |
| ./usr/share/doc/elk-lapw/elk.pdf.gz |
| ./usr/share/doc/elk-lapw/examples/BSE/CaO-core/Ca_lo.in |
| ./usr/share/doc/elk-lapw/examples/BSE/CaO-core/O.in |
| ./usr/share/doc/elk-lapw/examples/BSE/CaO-core/elk.in |
| ./usr/share/doc/elk-lapw/examples/BSE/LiF/elk.in |
| ./usr/share/doc/elk-lapw/examples/BSE/Si/EPSILON_11.OUT.gz |
| ./usr/share/doc/elk-lapw/examples/BSE/Si/EPSILON_BSE_11.OUT.gz |
| ./usr/share/doc/elk-lapw/examples/BSE/Si/elk.in |
| ./usr/share/doc/elk-lapw/examples/Compton-scattering/Li/elk.in |
| ./usr/share/doc/elk-lapw/examples/Compton-scattering/Li/emd2d.general |
| ./usr/share/doc/elk-lapw/examples/Compton-scattering/Li/emd2d.net.gz |
| ./usr/share/doc/elk-lapw/examples/Compton-scattering/Ni/EMD1D.OUT.gz |
| ./usr/share/doc/elk-lapw/examples/Compton-scattering/Ni/elk.in |
| ./usr/share/doc/elk-lapw/examples/Compton-scattering/Si-GW/elk.in |
| ./usr/share/doc/elk-lapw/examples/DFT+U/FeAl-LDA/elk.in |
| ./usr/share/doc/elk-lapw/examples/DFT+U/FeAl-LDA+U-AMF/elk.in |
| ./usr/share/doc/elk-lapw/examples/DFT+U/FeAl-LDA+U-INT/elk.in |
| ./usr/share/doc/elk-lapw/examples/DFT+U/NiO-LDA/elk.in |
| ./usr/share/doc/elk-lapw/examples/DFT+U/NiO-LDA+U-FLL/elk.in |
| ./usr/share/doc/elk-lapw/examples/DFT+U/NiO-LDA+U-FLL-Ykwa/elk.in |
| ./usr/share/doc/elk-lapw/examples/DFT+U/NiO-LDA+U-optimized/elk.in |
| ./usr/share/doc/elk-lapw/examples/Delta-value/H/elk.in |
| ./usr/share/doc/elk-lapw/examples/Delta-value/Os/elk.in |
| ./usr/share/doc/elk-lapw/examples/ELF/BN/elk.in |
| ./usr/share/doc/elk-lapw/examples/ELF/Ru/Ru.in |
| ./usr/share/doc/elk-lapw/examples/ELF/Ru/elk.in |
| ./usr/share/doc/elk-lapw/examples/ELNES/BN/B.in |
| ./usr/share/doc/elk-lapw/examples/ELNES/BN/ELNES.OUT.gz |
| ./usr/share/doc/elk-lapw/examples/ELNES/BN/N+.in |
| ./usr/share/doc/elk-lapw/examples/ELNES/BN/N.in |
| ./usr/share/doc/elk-lapw/examples/ELNES/BN/elk.in |
| ./usr/share/doc/elk-lapw/examples/ELNES/Cu/Cu+.in |
| ./usr/share/doc/elk-lapw/examples/ELNES/Cu/elk.in |
| ./usr/share/doc/elk-lapw/examples/ELNES/Pu/Pu+.in |
| ./usr/share/doc/elk-lapw/examples/ELNES/Pu/elk.in |
| ./usr/share/doc/elk-lapw/examples/Fermi-surface/Al/elk.in |
| ./usr/share/doc/elk-lapw/examples/Fermi-surface/Al/fermi.general |
| ./usr/share/doc/elk-lapw/examples/Fermi-surface/Al/fermi.net.gz |
| ./usr/share/doc/elk-lapw/examples/Fermi-surface/Fe/elk.in |
| ./usr/share/doc/elk-lapw/examples/Fermi-surface/MgB2/elk.in |
| ./usr/share/doc/elk-lapw/examples/Fermi-surface/MgB2/fermi.general |
| ./usr/share/doc/elk-lapw/examples/Fermi-surface/MgB2/fermi.net.gz |
| ... and 270 more |