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List of Threads Topics Author Replies Views Last Modified NEGF calculations converge to unphysical results when 2 leads are different Maxim Visotin 3 1016 2019/11/25 22:02 by Artem Pulkin compiler error for Intel Compilers and MKL Library zhiying guo 1 633 2019/11/23 14:56 by Naoya Yamaguchi Re: Installation of openmx in ubuntu deniz 6 1780 2019/10/25 11:06 by Naoya Yamaguchi SOLVED Bug on JX with Energy.Decomposition ON Jhon W. Gonzalez 2 774 2019/10/20 11:04 by Jhon W. Gonzalez (Maybe) fixing Vdw-d3(bj) Jhon W. Gonzalez 3 1697 2019/10/16 13:41 by T. Ozaki A sharing package for new version (2019) of PAO and VPS Kylin 0 786 2019/10/06 09:25 by Kylin stress calculation Hoi 1 749 2019/09/21 11:35 by T. Ozaki DFT+SOC --- bandgnu13 generates only BANDDAT1 file. Maedeh 4 997 2019/09/20 23:42 by Maedeh nan error in optimization of Fe doped Arm chair graphene nano ribbon Lovleen Kaur 1 738 2019/09/19 11:02 by Jhon W. Gonzalez Nose-Hoover heat bath mass Pavel Ondracka 1 1050 2019/09/16 12:49 by Naoya Yamaguchi Compiling Jx executable in ubuntu Altan 4 886 2019/09/09 17:17 by Altan orbital contributions of exchange coupling parameters Bin Shao 2 886 2019/09/04 11:28 by Hongkee Yoon Solvent model Lovleen Kaur 0 637 2019/09/02 18:22 by Lovleen Kaur Understanding exchange coupling parameter calculation Jhon W. Gonzalez 0 723 2019/08/30 07:26 by Jhon W. Gonzalez optimization lattice constants of charged single layer 2d metallic materials Bin Shao 0 705 2019/08/27 14:03 by Bin Shao Vdw-d3(bj) for 'band' calculation Nikolai 3 858 2019/08/25 05:51 by Jhon W. Gonzalez Mismatch DOS with conductance profile Devanand 2 633 2019/08/23 15:50 by Naoya Yamaguchi How can we get the I-V curves with openmx Ryoehi Nishioka 2 821 2019/08/22 16:17 by Ryoehi Nishioka How to normalize charge density calculated from HOMO-LUMO Eike F. Schwier 7 1274 2019/08/21 20:07 by Eike F. Schwier Very high noise and stoping calculation Douglas 0 600 2019/08/16 21:51 by Douglas convergence problem (the last thread can not display correctly) Bin Shao 3 868 2019/08/07 14:22 by Naoya Yamaguchi convergence problem Bin Shao 0 643 2019/07/25 17:09 by Bin Shao inconsistent magnetic solutions of bcc Fe Bin Shao 2 717 2019/07/24 17:51 by Bin Shao NEB Optimization Reza 1 650 2019/07/23 17:31 by Naoya Yamaguchi Questions about the magnetic moment in NEGF calculations H Y ZHOU 0 713 2019/07/17 21:46 by H Y ZHOU Negative charge on Al in Al-doped AGNR Lovleen Kaur 1 790 2019/07/14 02:31 by Yung-Ting Lee NEB Question Reza 0 690 2019/07/05 00:31 by Reza charge density Alisa 2 812 2019/07/03 16:58 by Yung-Ting The problem difference charge density Alisa 6 1029 2019/06/28 10:40 by Alisa Elastic Constant of Cu - 6.0Hs3p3d3 C. Pashartis 2 823 2019/06/21 20:14 by C. Pashartis NEB output file Reza 0 614 2019/06/21 15:49 by Reza Error in installation M.S 3 2272 2019/06/15 06:44 by deniz Hamiltonian matrix file Maedeh 5 1228 2019/06/08 05:12 by Maedeh Questions about functionals Aleksey 0 834 2019/06/06 20:57 by Aleksey Some Suggestions about new version Reza 1 921 2019/05/30 05:57 by Po-Hao Chang Installation of OpenMX in IUAC cluster server Vicky 14 1014 2019/05/30 02:54 by Naoya Yamaguchi Cell optimization with Krylov subspace method Pavel Ondračka 0 682 2019/05/28 20:18 by Pavel Ondračka GGA+U reza 0 777 2019/05/23 18:45 by reza convergence for ESM calculation with on4 in HfO2 Z Jiang 0 770 2019/05/18 06:40 by Z Jiang Zeeman term in the OpenMx is not working! Santu Baidya 3 798 2019/05/15 11:23 by Santu Baidya Memory Consumption Reza 3 711 2019/05/03 02:42 by Reza SCFOUT Error - Hamiltonian incorrectly saved for MD.Type Opt J. Chapman 11 1055 2019/04/04 01:29 by J. Chapman The problem of RF constrained optimization with patch 3.8.4 and 3.8.5 Alisa 4 842 2019/03/27 00:40 by Naoya Yamaguchi installation error Haider Abbas 5 1013 2019/03/15 05:12 by Naoya Yamaguchi Error occurs when NEB calculation runs with DFT-D3 Kunihiro Yananose 2 852 2019/03/05 13:57 by Kunihiro Yananose Graphene Band Calculations Lovleen Kaur 5 1938 2019/02/09 03:21 by Naoya Yamaguchi How to apply periodic boundary conditions sanjeev 4 1222 2019/02/08 23:03 by Kylin JRCAT 244p and JAIST 2122p J. Chapman 1 877 2019/01/29 19:15 by Naoya Yamaguchi NEGF for a thin film Sachin 0 809 2018/12/26 23:49 by Sachin negf optimization math 0 688 2018/12/26 18:25 by math

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