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List of Threads Topics Author Replies Views Last Modified NEGF in Graphene Khalid 2 1217 2015/08/08 23:34 by Khalid LCAO coefficients Eike F. Schwier 6 5288 2015/08/07 12:41 by T. Ozaki Order N methods for NEGF calculation KZ 1 1031 2015/08/06 11:28 by T. Ozaki Problem with NEB restart and with specifying path Mauro Sgroi 1 1127 2015/08/06 10:40 by T. Ozaki Keep getting Segmentation fault for large NEGF calculations KZ 1 998 2015/08/06 10:36 by T. Ozaki Molecular dynamics for charged paricles of ionic electrolytes A. Chow 1 2338 2015/08/06 10:28 by T. Ozaki Geometry optimization using Krylov subspace method LK 1 951 2015/08/06 10:18 by T. Ozaki Bulk transport system Khalid 4 4281 2015/07/07 02:51 by Khalid Some questions about transport khalid 2 1207 2015/06/24 17:05 by khalid O(N) Calculations for Cases with Spin Orbit Coupling KZ 5 2929 2015/06/24 10:33 by KZ *.sden.cube Riemann 2 1009 2015/06/16 17:06 by Riemann Regarding error in results of NEGF calculation KZ 4 1295 2015/06/14 13:32 by KZ TranMain boshra 1 2635 2015/06/13 19:06 by Riemann Diagonal terms in overlap matrix not equalled to 1 KZ 10 1345 2015/06/12 19:15 by Artem Pulkin PAV in Openmx? Giovanni 1 1241 2015/06/09 23:32 by Artem Pulkin How to generate a mixed pseudopotential PR 3 4543 2015/06/09 17:32 by T. Ozaki Unfolding band structure Eike F. Schwier 2 1405 2015/06/09 12:05 by Eike F. Schwier Charge density in .dden.cube Artem Pulkin 1 986 2015/06/08 15:04 by T. Ozaki Possible bug in restart file reading Aaron Thong 1 888 2015/06/04 18:11 by T. Ozaki Electrostatic Potential Giovanni 2 943 2015/05/26 21:33 by Giovanni problem of instalation youna 2 1216 2015/05/24 06:36 by youna Exchange parameter Rakesh Kar 0 1046 2015/04/29 21:37 by Rakesh Kar Band Dispersion Problem Khalid Ibne Masood 3 1052 2015/04/25 22:45 by PR Question about PAO cut radii and size of unit cells in NEGF calculation kzhoulatte 10 1961 2015/04/14 04:31 by kzhoulatte restart file error on EvsLC calculation. Seungjin 2 1369 2015/04/08 21:29 by Seungjin Confusion about the index in HS.fileout Hamiltonian kzhoulatte 7 1224 2015/04/08 05:26 by kzhoulatte orbital coefficient ZT 3 1021 2015/04/07 09:28 by T. Ozaki -Dnosse option and Krylov Lee, Sungjin 2 934 2015/04/06 20:22 by Lee, Sungjin real space hopping integral Riemann 1 1210 2015/04/06 18:39 by T. Ozaki Exracting Tight binding parameters from MLWF calculation Riemann 0 4247 2015/04/05 03:57 by Riemann scf convergence issues in NEGF calculations Aaron Thong 6 1680 2015/03/31 21:48 by Artem Pulkin how to fix Unit cell angle Jai Prakash 1 1013 2015/03/31 21:11 by Aaron Thong Notes on Compilation of OpenMX T. Ozaki 0 1057 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 6185 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 1688 2015/03/30 05:03 by Kuan Zhou Optimization NOT converged when calculation wannier function huei chen 0 1627 2015/03/26 17:28 by huei chen Turning off calculation of forces Felipe Jornada 1 993 2015/03/26 13:37 by T. Ozaki bandstructure problem Mosahar 11 1302 2015/03/25 20:59 by Mosahar prallel installation Haider Abbas 1 981 2015/03/25 01:03 by sungwoojang PDOS for arbitrary orbital Seungjin 3 1325 2015/03/16 18:01 by Seungjin Reza Behjatmanesh 1 1325 2015/03/13 23:26 by Reza error of negf Weiqi Lee 0 973 2015/03/13 19:09 by Weiqi Lee A unable to understand problem in NEGF calculation Weiqi Lee 0 970 2015/03/13 18:44 by Weiqi Lee Optical propertiese of Graphene Smart 1 989 2015/03/10 13:36 by T. Ozaki What does d1~d5 mean in PDOS file? Seungjin 2 1079 2015/03/04 13:00 by Seungjin openmx and linux distribution Mosahhar 10 1644 2015/03/02 19:03 by marcindulak Output files on HPC facilities Mauro Sgroi 1 905 2015/02/26 09:40 by T. Ozaki DFT+U: different oxidation states on the same element (charge ordering) Mauro Sgroi 2 1120 2015/02/23 23:27 by Mauro Sgroi Pseudo-potential for fictitious atoms PR 3 1309 2015/02/23 03:21 by PR Patch 3.7.10 to OpenMX Ver. 3.7 T. Ozaki 0 1003 2015/02/21 23:16 by T. Ozaki

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