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List of Threads Topics Author Replies Views Last Modified Order N methods for NEGF calculation KZ 1 894 2015/08/06 11:28 by T. Ozaki Problem with NEB restart and with specifying path Mauro Sgroi 1 968 2015/08/06 10:40 by T. Ozaki Keep getting Segmentation fault for large NEGF calculations KZ 1 861 2015/08/06 10:36 by T. Ozaki Molecular dynamics for charged paricles of ionic electrolytes A. Chow 1 2164 2015/08/06 10:28 by T. Ozaki Geometry optimization using Krylov subspace method LK 1 816 2015/08/06 10:18 by T. Ozaki Bulk transport system Khalid 4 4131 2015/07/07 02:51 by Khalid Some questions about transport khalid 2 1079 2015/06/24 17:05 by khalid O(N) Calculations for Cases with Spin Orbit Coupling KZ 5 2676 2015/06/24 10:33 by KZ *.sden.cube Riemann 2 893 2015/06/16 17:06 by Riemann Regarding error in results of NEGF calculation KZ 4 1137 2015/06/14 13:32 by KZ TranMain boshra 1 2409 2015/06/13 19:06 by Riemann Diagonal terms in overlap matrix not equalled to 1 KZ 10 1170 2015/06/12 19:15 by Artem Pulkin PAV in Openmx? Giovanni 1 1089 2015/06/09 23:32 by Artem Pulkin How to generate a mixed pseudopotential PR 3 4317 2015/06/09 17:32 by T. Ozaki Unfolding band structure Eike F. Schwier 2 1280 2015/06/09 12:05 by Eike F. Schwier Charge density in .dden.cube Artem Pulkin 1 843 2015/06/08 15:04 by T. Ozaki Possible bug in restart file reading Aaron Thong 1 770 2015/06/04 18:11 by T. Ozaki Electrostatic Potential Giovanni 2 817 2015/05/26 21:33 by Giovanni problem of instalation youna 2 1056 2015/05/24 06:36 by youna Exchange parameter Rakesh Kar 0 914 2015/04/29 21:37 by Rakesh Kar Band Dispersion Problem Khalid Ibne Masood 3 915 2015/04/25 22:45 by PR Question about PAO cut radii and size of unit cells in NEGF calculation kzhoulatte 10 1798 2015/04/14 04:31 by kzhoulatte restart file error on EvsLC calculation. Seungjin 2 1183 2015/04/08 21:29 by Seungjin Confusion about the index in HS.fileout Hamiltonian kzhoulatte 7 1036 2015/04/08 05:26 by kzhoulatte orbital coefficient ZT 3 885 2015/04/07 09:28 by T. Ozaki -Dnosse option and Krylov Lee, Sungjin 2 819 2015/04/06 20:22 by Lee, Sungjin real space hopping integral Riemann 1 1064 2015/04/06 18:39 by T. Ozaki Exracting Tight binding parameters from MLWF calculation Riemann 0 4058 2015/04/05 03:57 by Riemann scf convergence issues in NEGF calculations Aaron Thong 6 1500 2015/03/31 21:48 by Artem Pulkin how to fix Unit cell angle Jai Prakash 1 876 2015/03/31 21:11 by Aaron Thong Notes on Compilation of OpenMX T. Ozaki 0 921 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 5613 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 1507 2015/03/30 05:03 by Kuan Zhou Optimization NOT converged when calculation wannier function huei chen 0 1092 2015/03/26 17:28 by huei chen Turning off calculation of forces Felipe Jornada 1 844 2015/03/26 13:37 by T. Ozaki bandstructure problem Mosahar 11 1163 2015/03/25 20:59 by Mosahar prallel installation Haider Abbas 1 859 2015/03/25 01:03 by sungwoojang PDOS for arbitrary orbital Seungjin 3 1180 2015/03/16 18:01 by Seungjin Reza Behjatmanesh 1 1176 2015/03/13 23:26 by Reza error of negf Weiqi Lee 0 841 2015/03/13 19:09 by Weiqi Lee A unable to understand problem in NEGF calculation Weiqi Lee 0 849 2015/03/13 18:44 by Weiqi Lee Optical propertiese of Graphene Smart 1 872 2015/03/10 13:36 by T. Ozaki What does d1~d5 mean in PDOS file? Seungjin 2 918 2015/03/04 13:00 by Seungjin openmx and linux distribution Mosahhar 10 1433 2015/03/02 19:03 by marcindulak Output files on HPC facilities Mauro Sgroi 1 781 2015/02/26 09:40 by T. Ozaki DFT+U: different oxidation states on the same element (charge ordering) Mauro Sgroi 2 976 2015/02/23 23:27 by Mauro Sgroi Pseudo-potential for fictitious atoms PR 3 1071 2015/02/23 03:21 by PR Patch 3.7.10 to OpenMX Ver. 3.7 T. Ozaki 0 885 2015/02/21 23:16 by T. Ozaki Patch 3.7.9 to OpenMX Ver. 3.7 T. Ozaki 2 999 2015/02/21 22:50 by marcindulak atomic structure for NEGF Darek 5 1146 2015/02/20 19:31 by Darek

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