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List of Threads Topics Author Replies Views Last Modified DFT+SOC --- bandgnu13 generates only BANDDAT1 file. Maedeh 4 1224 2019/09/20 23:42 by Maedeh nan error in optimization of Fe doped Arm chair graphene nano ribbon Lovleen Kaur 1 889 2019/09/19 11:02 by Jhon W. Gonzalez Nose-Hoover heat bath mass Pavel Ondracka 1 1268 2019/09/16 12:49 by Naoya Yamaguchi Compiling Jx executable in ubuntu Altan 4 1093 2019/09/09 17:17 by Altan orbital contributions of exchange coupling parameters Bin Shao 2 1110 2019/09/04 11:28 by Hongkee Yoon Solvent model Lovleen Kaur 0 786 2019/09/02 18:22 by Lovleen Kaur Understanding exchange coupling parameter calculation Jhon W. Gonzalez 0 889 2019/08/30 07:26 by Jhon W. Gonzalez optimization lattice constants of charged single layer 2d metallic materials Bin Shao 0 849 2019/08/27 14:03 by Bin Shao Vdw-d3(bj) for 'band' calculation Nikolai 3 1014 2019/08/25 05:51 by Jhon W. Gonzalez Mismatch DOS with conductance profile Devanand 2 781 2019/08/23 15:50 by Naoya Yamaguchi How can we get the I-V curves with openmx Ryoehi Nishioka 2 1013 2019/08/22 16:17 by Ryoehi Nishioka How to normalize charge density calculated from HOMO-LUMO Eike F. Schwier 7 1517 2019/08/21 20:07 by Eike F. Schwier Very high noise and stoping calculation Douglas 0 738 2019/08/16 21:51 by Douglas convergence problem (the last thread can not display correctly) Bin Shao 3 1021 2019/08/07 14:22 by Naoya Yamaguchi convergence problem Bin Shao 0 792 2019/07/25 17:09 by Bin Shao inconsistent magnetic solutions of bcc Fe Bin Shao 2 865 2019/07/24 17:51 by Bin Shao NEB Optimization Reza 1 802 2019/07/23 17:31 by Naoya Yamaguchi Questions about the magnetic moment in NEGF calculations H Y ZHOU 0 839 2019/07/17 21:46 by H Y ZHOU Negative charge on Al in Al-doped AGNR Lovleen Kaur 1 951 2019/07/14 02:31 by Yung-Ting Lee NEB Question Reza 0 850 2019/07/05 00:31 by Reza charge density Alisa 2 1092 2019/07/03 16:58 by Yung-Ting The problem difference charge density Alisa 6 1336 2019/06/28 10:40 by Alisa Elastic Constant of Cu - 6.0Hs3p3d3 C. Pashartis 2 989 2019/06/21 20:14 by C. Pashartis NEB output file Reza 0 758 2019/06/21 15:49 by Reza Error in installation M.S 3 2610 2019/06/15 06:44 by deniz Hamiltonian matrix file Maedeh 5 1607 2019/06/08 05:12 by Maedeh Questions about functionals Aleksey 0 1004 2019/06/06 20:57 by Aleksey Some Suggestions about new version Reza 1 1102 2019/05/30 05:57 by Po-Hao Chang Installation of OpenMX in IUAC cluster server Vicky 14 1284 2019/05/30 02:54 by Naoya Yamaguchi Cell optimization with Krylov subspace method Pavel Ondračka 0 832 2019/05/28 20:18 by Pavel Ondračka GGA+U reza 0 948 2019/05/23 18:45 by reza convergence for ESM calculation with on4 in HfO2 Z Jiang 0 920 2019/05/18 06:40 by Z Jiang Zeeman term in the OpenMx is not working! Santu Baidya 3 969 2019/05/15 11:23 by Santu Baidya Memory Consumption Reza 3 850 2019/05/03 02:42 by Reza SCFOUT Error - Hamiltonian incorrectly saved for MD.Type Opt J. Chapman 11 1236 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 1008 2019/03/27 00:40 by Naoya Yamaguchi installation error Haider Abbas 5 1207 2019/03/15 05:12 by Naoya Yamaguchi Error occurs when NEB calculation runs with DFT-D3 Kunihiro Yananose 2 1030 2019/03/05 13:57 by Kunihiro Yananose Graphene Band Calculations Lovleen Kaur 5 2243 2019/02/09 03:21 by Naoya Yamaguchi How to apply periodic boundary conditions sanjeev 4 1443 2019/02/08 23:03 by Kylin JRCAT 244p and JAIST 2122p J. Chapman 1 1048 2019/01/29 19:15 by Naoya Yamaguchi NEGF for a thin film Sachin 0 969 2018/12/26 23:49 by Sachin negf optimization math 0 839 2018/12/26 18:25 by math Anomalies in bandstructure of NdAlO3 Aleksey 1 1035 2018/12/18 08:46 by Aleksey Controlling SOC strength jhong 6 1752 2018/11/27 15:09 by jhong The output file is not updated xuemei 0 841 2018/11/26 10:38 by xuemei The problems of constrained optimization with EF xm 4 1143 2018/11/20 23:23 by xm The problem about NEGF calculation Weiqi Li 4 1175 2018/11/08 17:03 by Weiqi Li PAO question Weiqi Li 1 1019 2018/11/07 18:22 by Weiqi Li projected direction in pdos Maedeh 0 905 2018/10/18 02:20 by Maedeh

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