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[转载]VASP.6.1.0发布

已有 8220 次阅读 2020-2-3 13:06 |个人分类:VASP|系统分类:科研笔记|文章来源:转载


目前官网已经提供下载,接下来几天会尝试测试各个新功能。


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



现在VASP官网上已经可以下载新版本的VASP 6.1.0.28Jan20(适用于有 VASP.6 license的持有者)!对于已经从VASP Software GmbH购买了VASP.6许可证的所有VASP用户,现在都可以下载VASP.6.1.0。


目前,持有VASP 5 license的六位学术用户的升级费用为1500欧元(扣除所有税费和附加费)。它要求VASP Software GmbH与被许可人之间签署新的许可协议。新的许可协议将取代维也纳大学与被许可人之间的许可协议。




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