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xirainbow

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[交流] 【分享】ESPRESSO小组刚写的总结性文章已有3人参与

6月25号ESPRESSO刚刚写好的文章，投到Journal of physics:Condenced Matter了，还没有正式发表呢；P 大家先睹为快吧；）
估计以后用ESPRESSO发文章，就需要引这篇文献了；）

申请加精；P

大家看完后有什么感想，有空来聊聊吧；P

[ Last edited by xirainbow on 2009-7-20 at 11:28 ]

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1楼 2009-07-19 19:13:46

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xirainbow

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fegg7502(金币+2,VIP+0):thank you very much! 7-26 21:48

US-PP的ecutwfc应该是ecutrho的6~12倍。
我记得以前曾在哪里看到过，ecutrho好像也需要进行收敛测试的。
关于下面的两组参数，我以前从没注意过。文章中也给出了相应的解释。
nr1, nr2, nr3 INTEGER
three-dimensional FFT mesh (hard grid) for charge
density (and scf potential). If not specified
the grid is calculated based on the cutoff for
charge density (see also "ecutrho"

nr1s, nr2s, nr3s INTEGER
three-dimensional mesh for wavefunction FFT and for the smooth
part of charge density ( smooth grid ).
Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )

原文：In the case of US-PPs, the electronic wave functions can be made smoother at the price of having to augment their square modulus with additional contributions to recover the actual physical charge densities. For this reason, the charge density is more structured than the square of the wavefunctions, and requires a larger energy cutoff for its plane wave expansion (typically, 6 to 12 times larger; for a NC-PP, a factor of 4 would be mathematically sufficient). Hence, different real-space Fourier grids are introduced - a "soft" one that represents the square of electronic wave functions, and a "hard" one that represents the charge density [82, 85].
The augmentation terms can be added either in reciprocal space (using an exact but expensive algorithm) or directly in real space (using an approximate but faster algorithm that exploits the local character of the augmentation charges).

Variable:    tqr

Type:          LOGICAL
Default:       .FALSE.
Description: If .true., use the (VERY EXPERIMENTAL) real-space algorithm
               for augmentation charges in ultrasoft pseudopotentials.
               Must faster execution of ultrasoft-related calculations,
               but numerically less accurate than the default algorithm.
               Use with care and after testing!

[ Last edited by xirainbow on 2009-7-27 at 19:30 ]

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25楼2009-07-26 16:51:58

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xirainbow

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wuchenwf(金币+3,VIP+0):谢谢回帖交流 7-24 00:43

我先起个头：）

摘要的第一句是：QUANTUM ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).

可是我从没听说，在它提供的赝势库中也没见过ESPRESSO使用过PAW?

[ Last edited by xirainbow on 2009-7-19 at 19:18 ]

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2楼2009-07-19 19:16:03

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