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ultraq至尊木虫 (著名写手)
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[交流]
VASP6.1.0发布了，不知道有啥新特性 已有3人参与
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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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未岸亡灵
铁杆木虫 (著名写手)
暂时离开小木虫
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2楼2020-02-02 22:44:40
vasp001
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小木虫: 金币+0.5, 给个红包，谢谢回帖
小木虫: 金币+0.5, 给个红包，谢谢回帖
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更新的VASP6版本有一些重大更新： （1）支持OpenMP和MPI混编。这有利于提高内存使用效率，而且对于大规模并行加速明显。VASP5一般使用200核并行效率就很难继续提高了。但是用OpenMP和MPI混编的方式可以进行更大规模的并行计算。 （2）支持libxc，这样可以选择的泛函就非常多了。VASP5只有有限的一些泛函可以用。 （3）新方法机器学习力场，这个功能也是最值得期待的，(Machine Learned Force Fields)，具体使用的方法是On-the-fly machine learning force field generation using Bayesian linear regression.细节信息可以阅读：新版本VASP6 --之机器学习 （4）电声耦合计算(Electron-phonon interactions) （5）X-ray absorption near-edge spectroscopy (XANES)计算，目前支持Super-cell core-hole (SCH) method计算方法。 （6）constrained Random Phase Approximation（CRPA） （7）支持OpenACC的GPU加速计算，可以使用Adaptively compressed exchange使得杂化泛函计算速度提高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楼2020-02-03 12:58:11
liudongxiao
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4楼2020-02-06 17:46:25
