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List of Threads Topics Author Replies Views Last Modified From Administrator Taisuke Ozaki 0 5469 2005/01/09 05:33 by Taisuke Ozaki Error occurs when NEB calculation runs with DFT-D3 Kunihiro Yananose 0 14 2019/02/18 17:18 by Kunihiro Yananose Graphene Band Calculations Lovleen Kaur 5 160 2019/02/09 03:21 by Naoya Yamaguchi How to apply periodic boundary conditions sanjeev 4 75 2019/02/08 23:03 by Kylin JRCAT 244p and JAIST 2122p J. Chapman 1 139 2019/01/29 19:15 by Naoya Yamaguchi How to normalize charge density calculated from HOMO-LUMO Eike F. Schwier 2 47 2019/01/24 14:39 by Eike F. Schwier NEGF for a thin film Sachin 0 72 2018/12/26 23:49 by Sachin negf optimization math 0 60 2018/12/26 18:25 by math Anomalies in bandstructure of NdAlO3 Aleksey 1 123 2018/12/18 08:46 by Aleksey Controlling SOC strength jhong 6 162 2018/11/27 15:09 by jhong The output file is not updated xuemei 0 75 2018/11/26 10:38 by xuemei The problems of constrained optimization with EF xm 4 141 2018/11/20 23:23 by xm What are the operational problems of the 4 1/2 super thin cutting disc? yang huimin 0 90 2018/11/12 11:53 by yang huimin The problem about NEGF calculation Weiqi Li 4 162 2018/11/08 17:03 by Weiqi Li PAO question Weiqi Li 1 120 2018/11/07 18:22 by Weiqi Li projected direction in pdos Maedeh 0 115 2018/10/18 02:20 by Maedeh transition probability calculation for metal cluster (rare metal) Manabu Inukai 2 116 2018/10/17 14:48 by Manabu Inukai Electric field perpendicular to 2D materials sabike 1 175 2018/10/13 00:54 by Po-Hao convergence of optimization sabike 2 179 2018/10/11 23:07 by sabike How to calculate charge density and deformation charge density with openmx xm 0 136 2018/10/11 09:17 by xm compilation error: openmx 3.8 Renato 11 258 2018/10/11 02:35 by Renato planar-averaged electrostatic potential Po-Hao 5 205 2018/10/09 12:00 by Naoya Yamaguchi Transport direction in 2D slab NEGF calculation ZHOU Jiaqi 0 156 2018/09/28 14:59 by ZHOU Jiaqi transport direction for thin film Prashant 5 399 2019/01/11 13:45 by adidas originals superstar wikipedia Vacancy study with OpenMx Samuel Dechamps 1 188 2018/09/13 13:00 by Naoya Yamaguchi Patches to apply to build OpenMX with clang Yuri 0 148 2018/09/11 11:19 by Yuri NEGF vs Surface Green's function calculation Eike F. Schwier 0 188 2018/09/06 12:44 by Eike F. Schwier A question on vdW parameter ‘DFTD.IntDirection' ZHOU Jiaqi 1 140 2018/08/30 22:16 by T. Ozaki errors in Indium PAO file? Tomonori Tanaka 2 220 2018/08/15 07:27 by Tomonori Tanaka OpenMX Exchange coupling parameter: J per each orbital J.S.Feng 2 293 2018/08/14 12:02 by Hongkee Yoon NEGF with gate voltage for molecular junctions Dongzhe Li 1 226 2018/08/07 17:33 by T. Ozaki Fermi level dependence on basis set Dechamps Samuel 3 232 2018/08/07 17:18 by T. Ozaki work function with ESM model jiang 5 270 2018/08/03 04:14 by jiang Different total energy: X and Z periodicity tested with 1D carbon-chain Dongzhe Li 2 188 2018/07/20 14:20 by Dongzhe Li ERROR key=MD.Type The number of threads in each node for OpenMP parallelization is 1 hashem.sina 2 188 2018/07/20 11:26 by Mitsuaki Kawamura ERROR: PAOs of lead atoms can overlap only to the next nearest region. M.Sh 2 183 2018/07/20 08:10 by M.Sh input files for periodic system under zero bias Frank 3 249 2018/07/15 12:00 by Frank Unit in the exchange coupling calculation Pui-Wai Ma 1 184 2018/07/11 05:28 by Pui-Wai Ma convergence for ESM calculation with on2+EF jiang 4 252 2018/06/27 06:24 by jiang error in make all sara.shafaei 1 232 2018/06/20 01:26 by Naoya Yamaguchi calculations of Z2 and Chern number Wenliang Liu 1 314 2018/06/16 12:03 by T. Ozaki Geometry optimization of metal slab yields nan forces Dechamps Samuel 9 320 2018/06/12 23:39 by Dechamps Samuel How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) xmzhang 1 624 2018/06/12 10:12 by T. Ozaki Patch 3.8.5 to OpenMX Ver. 3.8 T. Ozaki 0 285 2018/06/12 10:05 by T. Ozaki a bad relaxed structure from the RFC5 geometry optimizaiton Jack 2 214 2018/06/05 09:18 by Jack Work Function of graphene Renato 2 292 2018/05/26 00:02 by Renato How to plot Vhart in a given direction. Carlos 2 224 2018/05/23 03:16 by Carlos Step3 of Transport Calculation is not successful Mobin 5 279 2018/05/22 02:04 by Naoya Yamaguchi Error in installation M.S 2 310 2018/05/21 23:41 by M.S Can it be calculated across a node? That is, cluster testing xuanlv 0 177 2018/05/10 10:17 by xuanlv

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