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[½»Á÷] ABINITÓÖ³öаæ6.10.1£¡£¡£¡ ÒÑÓÐ4È˲ÎÓë

http://www.abinit.org/news/abinitv6.10.1-production-release

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3Â¥2011-10-28 11:08:39
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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.
2Â¥2011-10-28 09:22:16
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souledge

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4Â¥2011-10-28 11:46:44
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Ŀǰ֧³ÖµÄpawØÍÊÆ£¨Last modification : august 25th 2011£©


5Â¥2011-10-28 12:07:25
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