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ultraq至尊木蟲 (著名寫手)
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[交流]
VASP6.1.0發(fā)布了，不知道有啥新特性 已有3人參與
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https://www.vasp.at/post/new-release-vasp-610/ NEW RELEASE: VASP.6.1.0 A new release of VASP, version 6.1.0.28Jan20, is available for download now (for all holders of a valid “VASP.6” license)! For all VASP users who have already purchased a VASP.6 license from the VASP Software GmbH, VASP.6.1.0 is now available for download. VASP users who have a valid VASP.5 license from the VASP Software GmbH or the University of Vienna are entitled to upgrade to VASP.6. The upgrade fee for six academic users is currently fixed at about 1.500,- Euro net of any taxes and surcharges. It requires the signing of a new license agreement between the VASP Software GmbH and the licensee. The new license agreement will replace the license agreement between the University of Vienna and the licensee. Due to many open requests, we will not be able to process upgrade requests before the end of March/April. Please also note that the terms of the new license agreement are not negotiable. Should requests for a modified license agreement be made, we will defer or reject the request for an upgrade. Request for upgrades and new licenses need to be made either online or send per email to licensing@vasp.at. |
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未岸亡靈
鐵桿木蟲 (著名寫手)
暫時離開小木蟲
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2樓2020-02-02 22:44:40
vasp001
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小木蟲: 金幣+0.5, 給個紅包，謝謝回帖
小木蟲: 金幣+0.5, 給個紅包，謝謝回帖
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更新的VASP6版本有一些重大更新： （1）支持OpenMP和MPI混編。這有利于提高內(nèi)存使用效率，而且對于大規(guī)模并行加速明顯。VASP5一般使用200核并行效率就很難繼續(xù)提高了。但是用OpenMP和MPI混編的方式可以進行更大規(guī)模的并行計算。 （2）支持libxc，這樣可以選擇的泛函就非常多了。VASP5只有有限的一些泛函可以用。 （3）新方法機器學習力場，這個功能也是最值得期待的，(Machine Learned Force Fields)，具體使用的方法是On-the-fly machine learning force field generation using Bayesian linear regression.細節(jié)信息可以閱讀：新版本VASP6 --之機器學習 （4）電聲耦合計算(Electron-phonon interactions) （5）X-ray absorption near-edge spectroscopy (XANES)計算，目前支持Super-cell core-hole (SCH) method計算方法。 （6）constrained Random Phase Approximation（CRPA） （7）支持OpenACC的GPU加速計算，可以使用Adaptively compressed exchange使得雜化泛函計算速度提高2-3倍 其他功能： Features that are scheduled for release with VASP.6 include Hybrid OpenMP and MPI paralellization OpenACC to support GPUs X-ray adsorption spectroscopy (XAS) Time evolution code to quickly determine frequency dependent response functions for DFT Adaptively compressed exchange (speeds up Davidson algorithm by factor 2-3 for hybrid functionals) Cubic scaling RPA and GW, including forces for insulating systems (relaxation, MD and phonons are internally supported) Finite temperature RPA Constrained RPA to obtained screened U Laplace transformed and stochastic MP2 (suitable for large systems) Support for machine learning HDF5 file support Interpolated phonon dispersion relation (at arbitrary q-points) Electron-phonon coupling using stochastic displacements of atoms (applicable to most observables) Electron-phonon coupling using Wannier interpolation Dielectric range-separated hybrid functionals in which the mixing parameters of Fock exchange are fully nonempirical and determined from the dielectric function SCAN + rvv10 support xclib support for gradient corrected functionals Improved and unified error handling Numerous bug fixes |
3樓2020-02-03 12:58:11
liudongxiao
新蟲 (小有名氣)
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4樓2020-02-06 17:46:25
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