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VASP5.2发布了
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VASP5.2 RELEASED We are happy to announce the release of the new version of the Vienna ab-initio simula- tion package VASP – VASP5.2. The new release contains many additional features which enhance the functionality of the program package - we emphasize in particular the ability to perform calculations using exact non-local exchange or hybrid functionals and of many- body perturbation (GW) calculations. A list of all new features, including references to the pertinent publications is given below. New features in VASP5.2 ?? Less memory demanding on massively parallel machines (support by the IBM Blue Gene team is gratefully acknowledged) ?? New gradient corrected functionals - AM05 - PBEsol - new functionals can be applied using standard PBE POTCAR files (improved one-center treatment) Reference: A. E. Mattsson, R. Armiento, J. Paier, G. Kresse, J.M. Wills, and T. R. Mattsson: The AM05 density functional applied to solids, Journal of Chemical Physics 128, 084714 (2008). ?? Finite differences with respect to changes in the - ionic positions - lattice vectors This allows the automated determination of second derivatives yielding - inter-atomic force constants and phonons (requires a supercell approach) - elastic constants Symmetry is automatically considered and lowered during the calculations. ?? Linear response with respect to changes in the - ionic positions - electrostatic fields This allows the calculation of second derivatives yielding - inter-atomic force constants and phonons (requires a supercell approach) - Born effective charge tensor - static dielectric tensor (electronic and ionic contribution) - internal strain tensors - piezoelectric tensors (electronic and ionic contribution) Linear response is only available for local and semi-local functionals. ?? Exact non-local exchange and hybrid functionals - Hartree-Fock method - hybrid functionals, specifically PBE0 and HSE06 - screened exchange - experimental: simple model GW-COHSEX (applies empirical screened exchange function- als) - experimental: hybrid functional B3LYP References: J. Paier, R. Hirschl, M. Marsman, and G. Kresse: The Perdew-Burke-Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set, Journal of Chemical Physics 122, 234102 (2005). J. Paier, M. Marsman, K. Hummer, G. Kresse, I.D. Gerber, and J.G.Angyan, Screened hybrid density functionals applied to solids, Journal of Chemical Physics 124, 154709 (2006). M. Marsman, J. Paier, A. Stroppa, G. Kresse: Hybrid functionals applied to extended systems, Journal of Physics: Condensed Matter 20, 064201 (2008). J. Paier, M. Marsman, and G. Kresse: 1 Page 2 Why does the B3LYP HF/DFT hybrid functional fail for metals?, Journal of Chemical Physics 127, 024103 (2007). ?? Frequency dependent dielectric tensor by summation over eigenstates - in the independent particle approximation - in the random phase approximation (RPA) via GW routines - available for local, semi-local, hybrid functionals, screened exchange and Hartree-Fock References: M. Gajdos, K. Hummer, G. Kresse, J. Furthmuller, and F. Bechstedt: Linear optical properties in the PAW methodology, Physical Review B 73, 045112 (2006). ?? Fully frequency dependent GW at the speed of the plasmon pole model - single shot G 0 W 0 - iteration of eigenvalues in G and W until selfconsistency is reached - experimental: self-consistent GW by iterating the eigenstates in G (and optionally W) - experimental: total energies from GW using the RPA approximation to the correlation energy - vertex corrections (local field effects) in G and W in the LDA (available only non-spin polarized) - experimental: many-body vertex corrections in W (available only non-spin polarized) References: M. Shishkin and G. Kresse: Implementation and performance of frequency-dependent GW method within PAW framework Physical Re- view B 74, 035101 (2006). M. Shishkin and G. Kresse: Self-consistent GW calculations for semiconductors and insulators, Physical Review B 75, 235102 (2007). M. Shishkin, M. Marsman, and G. Kresse: Accurate quasiparticle spectra from self-consistent GW with vertex corrections, Physical Review Letters 99, 246403 (2007). J. Harl and G. Kresse: Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theo- rem, Physical Review B 77, 045136 (2008). ?? Experimental: - TD-HF and TD-hybrid functionals by solving the Cassida equation (non-spinpolarized only using Tamm-Dancoff approximation) - Bethe-Salpeter on top of GW (non-spinpolarized only using Tamm-Dancoff approximation) Reference: J. Paier, M. Marsman, G. Kresse: Dielectric properties and excitons for extended systems from hybrid func- tionals, Physical Review B 78, 121201(R) (2008). For all features marked ”experimental”, no support is available. These features are supplied ”as is”, they are stable, but have not been widely applied and tested. IMPORTANT: The present version of the code has been tested only using the Intel Fortran compiler (ifc.10.X, ifc.11.X). Support for other compilers is presently not available. IMPORTANT: Certain features implemented in the new version of VASP (exact exchange, hybrid functionals, and GW calculations) are computationally very demanding. We advise all VASP users inter- ested in using these functionalities to consult the publications listed above. For all owners of a valid license for VASP4.6 we offer an upgrade at the conditions described in the draft 2 Page 3 for a new license agreement attached to this message. The fee for an upgrade will be 1000 Euro for academic (undergraduate teaching) institutions and 2000 Euro for other public non-profit research institutions. The license agreement for VASP5.2 will replace the existing license agreement for VASP4.6 - note that in certain license agreements upgraded from VASP4.4 or older versions, the maximum number of users is higher than fixed in the current agreement. If these licenses are upgraded, the limit of six users will apply in the future. If owners of such licenses want to continue to profit of the more liberal terms for their use of VASP4.6, a new independent license for VASP5.2 will be required. Licences for VASP4.4 or older cannot be upgraded. The fee for new licenses to VASP5.2 will 4000 Euro for academic and 8000 Euro for other non-profit institutions. Users interested in an upgrade of their licenses should complete the draft for a new license agreement attached to this message and send it signed (in duplicate), together with a purchase order on the license fee to Dr. Doris Vogtenhuber Computational Materials Science Universitat Wien Sensengasse 8/12 A-1090 WIEN, AUSTRIA We emphasize that the terms of the agreement are not negotiable, modifications of the agreement will not be accepted. Advance copies per fax (+43-1-4277-9514) are acceptable to speed up the procedure, but should be followed by the signed originals per air mail. Georg Kresse Jurgen Hafner |
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★ ★
wuli8(金币+2,VIP+0):辛苦了！(*^__^*) …… 4-8 21:33
wuli8(金币+2,VIP+0):辛苦了！(*^__^*) …… 4-8 21:33
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当然，PRL是有一些第一性原理的文章，JACS之类更多。 我觉得，实事求是的讲（抛开发文章这些功利因素不谈），这个方向最多可以拟合一下实验数据，然后可以扩展一步，比如说基于计算结果预言点什么东西，这样文章就出来了（其实这也是大部分人的水平，差别无非就是软件的熟练程度不同）。很大程度上讲，完全依赖于软件本身的功能。而且，很多解释也都是一些现成的结论来回摘抄。更为严重的是，一些新的现象即使计算出来了也难于解释，因为这些东西本身就是黑箱操作。 我曾经做过一些固体理论，格林函数的东西，现在又做第一性原理。总的感觉，前者的缺点是模型粗糙，优点是很有物理思想和物理味道。后者，优点是文章好发，很多东西都是现成的，缺点是个人主观能动性很受抑制。 呵呵，一点想法，清砸。  |
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