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fzx2008荣誉版主 (著名写手)
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ABINIT又出新版6.10.1！！！ 已有4人参与
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http://www.abinit.org/news/abinitv6.10.1-production-release 这ABINIT更新的也太快了，才装好了6.8.2，6.10又来了！ |
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fzx2008
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5楼2011-10-28 12:07:25
fzx2008
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B. Most noticeable achievements B.1 Spinor parallelization is available, and can be combined with the k-point/planewave/band parallelisation. Algorithm LOBPCG must be used (wfoptalg=4 or 14 / paral_kbg=1) The wavefunctions are fully distributed, over spinor components + k-points + planewaves + bands. It is OK in both norm-conserving and PAW cases. New input variable : npspinor. Work by M. Delaveau helped by M. Torrent B.2 Parallelism over images is available, and can be combined with the k-point/planewave/band/spins/spinor parallelisation. This is relevant for the string method or path-integral molecular dynamics (see the input variable imgmov/=0). Tests have shown linear speed-up for test cases (10 images) up to 5000 processors. It is OK in both norm-conserving and PAW cases. New input variable : npimage. Moreover, its value can also be deduced by ABINIT. New test case : in tests/paral test #AC Work by G. Geneste and M. Torrent. B.3 Contour deformation GW calculations have been vastly improved, e.g. through the availability of input variables to control the frequency grid spacing (cd_use_tangrid, cd_halfway_freq, cd_max_freq, cd_subset_freq). There have also been big improvements in the abilities of the utility mrgscr : now it is not only possible to split up a screening calculation by q-points and later merge them, but also to split up the calculation for subsets of frequencies per q-point for later merge with mrgscr. There are speed-related improvements, and specific information crucial for effective calculation is now printed, particularly regarding how far along the real frequency axis information from the screening is needed in the self-energy calculation. (This as well as other useful info is turned on by setting prtvol=10.) New input variables: cd_use_tangrid, cd_halfway_freq, cd_max_freq, cd_subset_freq cd_full_grid, cd_custom_imfrqs, cd_imfrqs Work by M. Stankovski, G. Antonius, M. Giantomassi, D. Waroquiers. |
2楼2011-10-28 09:22:16
3楼2011-10-28 11:08:39
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提供新版本不如提供新的好的赝势来得实在哦~ 
4楼2011-10-28 11:46:44
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