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List of Threads Topics Author Replies Views Last Modified -Dnosse option and Krylov Lee, Sungjin 2 1667 2015/04/06 20:22 by Lee, Sungjin real space hopping integral Riemann 1 2083 2015/04/06 18:39 by T. Ozaki Exracting Tight binding parameters from MLWF calculation Riemann 0 5095 2015/04/05 03:57 by Riemann scf convergence issues in NEGF calculations Aaron Thong 6 2727 2015/03/31 21:48 by Artem Pulkin how to fix Unit cell angle Jai Prakash 1 1736 2015/03/31 21:11 by Aaron Thong Notes on Compilation of OpenMX T. Ozaki 0 1824 2015/03/31 11:49 by T. Ozaki For the K points setting using Monkhorst-Pack method, can I force the k points to include Gamma? Kuan Zhou 3 8232 2015/03/30 17:47 by Artem Pulkin For band calculation of MoS2, I found band edges are correct, but not for the higher bands. Kuan Zhou 4 2672 2015/03/30 05:03 by Kuan Zhou Optimization NOT converged when calculation wannier function huei chen 0 2545 2015/03/26 17:28 by huei chen Turning off calculation of forces Felipe Jornada 1 1779 2015/03/26 13:37 by T. Ozaki bandstructure problem Mosahar 11 2267 2015/03/25 20:59 by Mosahar prallel installation Haider Abbas 1 1752 2015/03/25 01:03 by sungwoojang PDOS for arbitrary orbital Seungjin 3 2077 2015/03/16 18:01 by Seungjin Reza Behjatmanesh 1 2123 2015/03/13 23:26 by Reza error of negf Weiqi Lee 0 1717 2015/03/13 19:09 by Weiqi Lee A unable to understand problem in NEGF calculation Weiqi Lee 0 1711 2015/03/13 18:44 by Weiqi Lee Optical propertiese of Graphene Smart 1 1766 2015/03/10 13:36 by T. Ozaki What does d1~d5 mean in PDOS file? Seungjin 2 2043 2015/03/04 13:00 by Seungjin openmx and linux distribution Mosahhar 10 2638 2015/03/02 19:03 by marcindulak Output files on HPC facilities Mauro Sgroi 1 1659 2015/02/26 09:40 by T. Ozaki DFT+U: different oxidation states on the same element (charge ordering) Mauro Sgroi 2 1918 2015/02/23 23:27 by Mauro Sgroi Pseudo-potential for fictitious atoms PR 3 2182 2015/02/23 03:21 by PR Patch 3.7.10 to OpenMX Ver. 3.7 T. Ozaki 0 1732 2015/02/21 23:16 by T. Ozaki Patch 3.7.9 to OpenMX Ver. 3.7 T. Ozaki 2 1952 2015/02/21 22:50 by marcindulak atomic structure for NEGF Darek 5 2218 2015/02/20 19:31 by Darek Small problem in bandgnu13 file Seungjin 1 1680 2015/02/20 16:57 by T. Ozaki installation problem Mosahhar 1 1940 2015/02/20 13:18 by T. Ozaki OpenMX consumes memory and dies Artem Pulkin 1 1866 2015/02/20 13:15 by T. Ozaki Compile Error! masoud 12 8765 2015/02/19 00:05 by Masoud scf convergence problem on Iron based supercell consisting of 484 atoms Yueqiang Gu 5 2129 2015/02/11 11:47 by Yueqiang Gu scf convergence problem of Pt(111) slab Wang Yuanqing 10 2997 2015/02/10 21:45 by T. Ozaki pseudo-atomic basis orbitals Riemann 1 2352 2015/02/10 21:38 by T. Ozaki how to read *.md file using XCrySDen software Wang Yuanqing 3 2547 2015/02/10 19:13 by Denis Music Total energy in NEGF Artem Pulkin 6 1671 2015/01/29 18:56 by Artem Pulkin Transmisson through silicene Vahid 0 1731 2015/01/22 20:23 by Vahid MLWF obtained from OpenMX Guodong Yu 4 2142 2015/01/22 11:10 by Guodong Yu Electrostatic potential between leads in NEGF transport calculations Konstantin Khromov 2 1759 2015/01/20 19:45 by Konstantin Khromov gcc error William 1 1807 2014/12/15 14:27 by T.V.T. Duy problem about example Gly_NH.dat Wang Yuanqing 2 1805 2014/12/12 10:46 by Yuanqing Wang The 3rd OpenMX/QMAS workshop T. Ozaki 0 1889 2014/12/11 23:56 by T. Ozaki mismatched energy values on same symmetry points Kuraya 3 1759 2014/12/11 22:12 by T. Ozaki no error no run! masoud 1 1602 2014/12/11 01:24 by Artem Pulkin md calculation error Wang Yuanqing 1 1891 2014/12/10 19:09 by Artem Pulkin PAO and VPS for Carbon Konstantin Khromov 2 2005 2014/11/27 06:26 by T. Ozaki Doctor Konstantin Khromov 1 1694 2014/11/26 20:29 by Konstantin Khromov INput file for Bi2Se3 ANANT 1 2120 2014/11/24 20:12 by Artem Pulkin Writing the code for (1,1,1) surface for any crystal ANANT 1 1653 2014/11/23 08:29 by T. Ozaki Question about non-collinear MLWF calculation Limillas 1 2587 2014/11/23 08:26 by T. Ozaki VPS and PAO for Terbium M. M. Anas 2 1793 2014/11/21 19:05 by M. M. Anas NEGF and insulators Artem Pulkin 1 1861 2014/11/21 00:09 by T. Ozaki

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