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fzx2008榮譽(yù)版主 (著名寫(xiě)手)
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[交流]
ABINIT又出新版6.10.1�。�！ 已有4人參與
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http://www.abinit.org/news/abinitv6.10.1-production-release 這ABINIT更新的也太快了，才裝好了6.8.2，6.10又來(lái)了！ |
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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樓2011-10-28 09:22:16
3樓2011-10-28 11:08:39
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提供新版本不如提供新的好的贗勢(shì)來(lái)得實(shí)在哦~ 
4樓2011-10-28 11:46:44
fzx2008
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5樓2011-10-28 12:07:25
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6樓2011-10-28 14:09:25
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7樓2011-10-28 14:31:26
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fzx2008
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9樓2011-10-28 15:01:26
fzx2008
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★
uuv2010(金幣+1): 多謝分享 2011-11-12 10:40:39
uuv2010(金幣+1): 多謝分享 2011-11-12 10:40:39
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Using new options in the input file, datasets for use with abinit (replacing the need to run the separate atompaw2abinit code) or pwscf, quantum-espresso can be generated. (For developing the UPF file for use with pwscf, help from Lorenzo Paulatto and Paolo Giannozzi is gratefully acknowledged.) 參看atompaw主頁(yè) http://www.wfu.edu/~natalie/papers/pwpaw/man.html |
10樓2011-10-28 15:04:34
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