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fzx2008

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[交流] ABINIT又出新版6.10.1！！！已有4人参与

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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1楼 2011-10-28 09:19:50

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fzx2008

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★
uuv2010(金币+1): 有了图形界面就方便多了，呵呵 2011-11-12 10:39:57

6.8版本开始提供GUI了，尝鲜

cd gui/precompiled/
java -jar AbinitGUI.jar

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6楼2011-10-28 14:09:25

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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.

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2楼2011-10-28 09:22:16

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