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绿遍山原

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[交流] openmx3.6 发布了已有4人参与

http://www.openmx-square.org/whatsnew/whatsnew.html
10/Nov./2011

OpenMX Ver 3.6 (with user's manual) was released.

The main features of the modifications are as follows:
(1) Numerically exact low-order scaling method (supported by T. Ozaki)

A numerically exact low-order scaling method for diagonalization is supported for large-scale calculations. The computational effort of the method scales as O(N(logN)2 ), O(N2), and O(N7/3) for one, two, and three dimensional systems, respectively, where is the number of basis functions. The details of the implementation can be found in PRB 82, 075131 (2010). The usage of the functionality can be found in the manual.
(2) Effective screening medium (ESM) method (supported by T. Ohwaki)

The effective screening medium (ESM) method is available for calculations of charged or biased systems consisting of a slab. An isolated slab, charged slab, and a slab under an uniform electric field can be treated by introducing ESM as boundary condition for the Hartree potential. The original proposal is M. Otani and O. Sugino, Phys. Rev. B 73, 115407 (2006). The usage of the functionality can be found in the manual.
(3) Nudged elastic band (NEB) method (supported by T. Ozaki)

To search a minium energy path (MEP) in geometrical phase space connecting two stable structures, a nudged elastic band (NEB) method based on G. Henkelman and H. Jonsson, J. Chem. Phys. 113, 9978 (2000) is supported in OpenMX Ver. 3.6. The usage of the functionality can be found in the manual.
(4) STM image by the Tersoff-Hamann scheme (supported by T. Ozaki)

Scanning tunneling microscope (STM) image can be obtained by the Tersoff-Hamann scheme. The usage of the functionality can be found in the manual.
(5) DFT-D2 method for vdW interaction (supported by Y. Okuno, P.P. Bell, and T. Ozaki)

The DFT-D2 method by Grimme ( J. Comput. Chem. 27, 1787 (2006)) is supported to include a vdW interaction. The usage of the functionality can be found in the manual.
(6) Compatibility with the database Ver. 2011 of VPS and PAO (supported by T. Ozaki)

The database Ver. 2011 of VPS and PAO was tested with OpenMX Ver. 3.6. One can reproduce the same result shown in the database using input files provided on the same web site. Some more information can be be found in the manual.
(7) Improvement of orbital optimization method (supported by T. Ozaki)

The convergence of orbital optimization method is improved by employing quasi Newton type optimizers. The usage of the functionality can be found in the manual.
(8) Fermi surface (supported by T. Ozaki)

A bxsf file is provided to analyze Fermi surface with XCrySDen. The usage of the functionality can be found in the manual.
(9) XSF files for the NC-DFT calculation (supported by T. Ozaki)

XSF files are provided to analyze vector field for the NC-DFT calculations. The details can be found in the manual.
(10) Calculation of 'Energy vs. lattice constant' (supported by T. Ozaki)

An automatic calculation of 'Energy vs. lattice constant' is supported. The usage of the functionality can be found in the manual.
(11) On-the-fly control of SCF mixing parameters (supported by M. Ohfuchi and T. Ozaki)

It is possible to control SCF mixing parameters during SCF iteration. The usage of the functionality can be found in the manual.
(12) Easy use of empty atom (supported by T. Ozaki)

The use of empty atom is simplified. One can easily put any basis funtions to any place. The usage of the functionality can be found in the manual.
(13) Integrated (P)DOS (supported by K. Sawada)

Integrated (P)DOS is supported as a functionality of DosMain. The usage of the functionality can be found in the manual.
(14) Parallelization of jx (supported by F. Ishii)

The code, jx, which calculates an effective exchange interaction parameter, is parallelized. The usage of the functionality can be found in the manual.
(15) Automatic determination of Kerker factor (supported by T. Ozaki)

If the keyword, scf.Kerker.factor, is not specified, then a proper value of the Kerker factor is automaticaly determined for a given system. The details of the functionality can be found in the manual.
(16) User definition of atomic mass (supported by T. Ozaki)

The user definition of atomic mass is supported. The details of the functionality can be found in the manual.
(17) Bugs fixed

Minor bugs in OpenMX Ver. 3.5 were fixed.
(18) Manual revised

The manual of OpenMX was revised.

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要夢遊，不要催眠。

1楼 2011-11-25 12:01:22

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

214brb

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引用回帖:

3楼: Originally posted by 绿遍山原 at 2011-11-25 12:31:49
理论基础打好，输入输出都是熟悉一下的事情。

您好，您的openmx问题解决了没？
我分别编了openmx的Serial，MPI，OpenMP/MPI的版本，运行同样的例子水和甲烷时，Serial和OpenMP/MPI运行的结果pdf说明一样，

问题：
一、MPI版本运行甲烷例子有时met.out出不来结果，我删除met的生成文件，重新运行出来结果，这是？
二、还有它出来的结果和pdf对比少SCF history at MD= 1 ，其他一些东西（ Connectivity、Eigenvalues (Hartree) for SCF KS-eq、 Eigenvalues (Hartree) and Eigenvectors for SCF KS-eq、Mulliken populations、），我给你发个附件，你帮忙看下，怎么回事？
谢谢