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List of Threads Topics Author Replies Views Last Modified *.sden.cube Riemann 2 777 2015/06/16 17:06 by Riemann Regarding error in results of NEGF calculation KZ 4 976 2015/06/14 13:32 by KZ TranMain boshra 1 1621 2015/06/13 19:06 by Riemann Diagonal terms in overlap matrix not equalled to 1 KZ 10 969 2015/06/12 19:15 by Artem Pulkin PAV in Openmx? Giovanni 1 914 2015/06/09 23:32 by Artem Pulkin How to generate a mixed pseudopotential PR 3 4029 2015/06/09 17:32 by T. Ozaki Unfolding band structure Eike F. Schwier 2 1161 2015/06/09 12:05 by Eike F. Schwier Charge density in .dden.cube Artem Pulkin 1 725 2015/06/08 15:04 by T. Ozaki Possible bug in restart file reading Aaron Thong 1 656 2015/06/04 18:11 by T. Ozaki Electrostatic Potential Giovanni 2 705 2015/05/26 21:33 by Giovanni problem of instalation youna 2 873 2015/05/24 06:36 by youna Exchange parameter Rakesh Kar 0 755 2015/04/29 21:37 by Rakesh Kar Band Dispersion Problem Khalid Ibne Masood 3 778 2015/04/25 22:45 by PR Question about PAO cut radii and size of unit cells in NEGF calculation kzhoulatte 10 1545 2015/04/14 04:31 by kzhoulatte restart file error on EvsLC calculation. Seungjin 2 963 2015/04/08 21:29 by Seungjin Confusion about the index in HS.fileout Hamiltonian kzhoulatte 7 856 2015/04/08 05:26 by kzhoulatte orbital coefficient ZT 3 770 2015/04/07 09:28 by T. Ozaki -Dnosse option and Krylov Lee, Sungjin 2 705 2015/04/06 20:22 by Lee, Sungjin real space hopping integral Riemann 1 905 2015/04/06 18:39 by T. Ozaki Exracting Tight binding parameters from MLWF calculation Riemann 0 3841 2015/04/05 03:57 by Riemann scf convergence issues in NEGF calculations Aaron Thong 6 1282 2015/03/31 21:48 by Artem Pulkin how to fix Unit cell angle Jai Prakash 1 720 2015/03/31 21:11 by Aaron Thong Notes on Compilation of OpenMX T. Ozaki 0 787 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 4937 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 1294 2015/03/30 05:03 by Kuan Zhou Optimization NOT converged when calculation wannier function huei chen 0 891 2015/03/26 17:28 by huei chen Turning off calculation of forces Felipe Jornada 1 685 2015/03/26 13:37 by T. Ozaki bandstructure problem Mosahar 11 976 2015/03/25 20:59 by Mosahar prallel installation Haider Abbas 1 716 2015/03/25 01:03 by sungwoojang PDOS for arbitrary orbital Seungjin 3 1027 2015/03/16 18:01 by Seungjin Reza Behjatmanesh 1 967 2015/03/13 23:26 by Reza error of negf Weiqi Lee 0 684 2015/03/13 19:09 by Weiqi Lee A unable to understand problem in NEGF calculation Weiqi Lee 0 725 2015/03/13 18:44 by Weiqi Lee Optical propertiese of Graphene Smart 1 756 2015/03/10 13:36 by T. Ozaki What does d1~d5 mean in PDOS file? Seungjin 2 775 2015/03/04 13:00 by Seungjin openmx and linux distribution Mosahhar 10 1245 2015/03/02 19:03 by marcindulak Output files on HPC facilities Mauro Sgroi 1 650 2015/02/26 09:40 by T. Ozaki DFT+U: different oxidation states on the same element (charge ordering) Mauro Sgroi 2 842 2015/02/23 23:27 by Mauro Sgroi Pseudo-potential for fictitious atoms PR 3 885 2015/02/23 03:21 by PR Patch 3.7.10 to OpenMX Ver. 3.7 T. Ozaki 0 771 2015/02/21 23:16 by T. Ozaki Patch 3.7.9 to OpenMX Ver. 3.7 T. Ozaki 2 881 2015/02/21 22:50 by marcindulak atomic structure for NEGF Darek 5 986 2015/02/20 19:31 by Darek Small problem in bandgnu13 file Seungjin 1 719 2015/02/20 16:57 by T. Ozaki installation problem Mosahhar 1 887 2015/02/20 13:18 by T. Ozaki OpenMX consumes memory and dies Artem Pulkin 1 794 2015/02/20 13:15 by T. Ozaki Compile Error! masoud 12 4992 2015/02/19 00:05 by Masoud scf convergence problem on Iron based supercell consisting of 484 atoms Yueqiang Gu 5 984 2015/02/11 11:47 by Yueqiang Gu scf convergence problem of Pt(111) slab Wang Yuanqing 10 1410 2015/02/10 21:45 by T. Ozaki pseudo-atomic basis orbitals Riemann 1 923 2015/02/10 21:38 by T. Ozaki how to read *.md file using XCrySDen software Wang Yuanqing 3 1058 2015/02/10 19:13 by Denis Music

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