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List of Threads Topics Author Replies Views Last Modified From Administrator Taisuke Ozaki 0 5506 2005/01/09 05:33 by Taisuke Ozaki free sample cutting disc installation and operation? yang huimin 0 3 2019/04/19 20:35 by yang huimin Vdw-d3(bj) for 'band' calculation Nikolai 2 41 2019/04/08 15:25 by Nikolai SCFOUT Error - Hamiltonian incorrectly saved for MD.Type Opt J. Chapman 11 65 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 39 2019/03/27 00:40 by Naoya Yamaguchi installation error Haider Abbas 5 62 2019/03/15 05:12 by Naoya Yamaguchi Hamiltonian matrix file Maedeh 2 87 2019/03/05 20:15 by Maedeh Error occurs when NEB calculation runs with DFT-D3 Kunihiro Yananose 2 81 2019/03/05 13:57 by Kunihiro Yananose Graphene Band Calculations Lovleen Kaur 5 240 2019/02/09 03:21 by Naoya Yamaguchi How to apply periodic boundary conditions sanjeev 4 122 2019/02/08 23:03 by Kylin JRCAT 244p and JAIST 2122p J. Chapman 1 179 2019/01/29 19:15 by Naoya Yamaguchi How to normalize charge density calculated from HOMO-LUMO Eike F. Schwier 2 86 2019/01/24 14:39 by Eike F. Schwier NEGF for a thin film Sachin 0 115 2018/12/26 23:49 by Sachin negf optimization math 0 83 2018/12/26 18:25 by math Anomalies in bandstructure of NdAlO3 Aleksey 1 153 2018/12/18 08:46 by Aleksey Controlling SOC strength jhong 6 214 2018/11/27 15:09 by jhong The output file is not updated xuemei 0 98 2018/11/26 10:38 by xuemei The problems of constrained optimization with EF xm 4 178 2018/11/20 23:23 by xm The problem about NEGF calculation Weiqi Li 4 202 2018/11/08 17:03 by Weiqi Li PAO question Weiqi Li 1 153 2018/11/07 18:22 by Weiqi Li projected direction in pdos Maedeh 0 137 2018/10/18 02:20 by Maedeh transition probability calculation for metal cluster (rare metal) Manabu Inukai 2 141 2018/10/17 14:48 by Manabu Inukai Electric field perpendicular to 2D materials sabike 1 220 2018/10/13 00:54 by Po-Hao convergence of optimization sabike 2 211 2018/10/11 23:07 by sabike How to calculate charge density and deformation charge density with openmx xm 0 168 2018/10/11 09:17 by xm compilation error: openmx 3.8 Renato 11 334 2018/10/11 02:35 by Renato planar-averaged electrostatic potential Po-Hao 5 304 2018/10/09 12:00 by Naoya Yamaguchi Transport direction in 2D slab NEGF calculation ZHOU Jiaqi 0 181 2018/09/28 14:59 by ZHOU Jiaqi transport direction for thin film Prashant 4 426 2018/09/14 12:57 by Prashant Vacancy study with OpenMx Samuel Dechamps 1 216 2018/09/13 13:00 by Naoya Yamaguchi Patches to apply to build OpenMX with clang Yuri 0 174 2018/09/11 11:19 by Yuri NEGF vs Surface Green's function calculation Eike F. Schwier 0 216 2018/09/06 12:44 by Eike F. Schwier A question on vdW parameter ‘DFTD.IntDirection' ZHOU Jiaqi 1 167 2018/08/30 22:16 by T. Ozaki errors in Indium PAO file? Tomonori Tanaka 2 246 2018/08/15 07:27 by Tomonori Tanaka OpenMX Exchange coupling parameter: J per each orbital J.S.Feng 2 355 2018/08/14 12:02 by Hongkee Yoon NEGF with gate voltage for molecular junctions Dongzhe Li 1 254 2018/08/07 17:33 by T. Ozaki Fermi level dependence on basis set Dechamps Samuel 3 266 2018/08/07 17:18 by T. Ozaki work function with ESM model jiang 5 310 2018/08/03 04:14 by jiang Different total energy: X and Z periodicity tested with 1D carbon-chain Dongzhe Li 2 211 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 2 215 2018/07/20 11:26 by Mitsuaki Kawamura ERROR: PAOs of lead atoms can overlap only to the next nearest region. M.Sh 2 217 2018/07/20 08:10 by M.Sh input files for periodic system under zero bias Frank 3 286 2018/07/15 12:00 by Frank Unit in the exchange coupling calculation Pui-Wai Ma 1 210 2018/07/11 05:28 by Pui-Wai Ma convergence for ESM calculation with on2+EF jiang 4 292 2018/06/27 06:24 by jiang error in make all sara.shafaei 1 268 2018/06/20 01:26 by Naoya Yamaguchi calculations of Z2 and Chern number Wenliang Liu 1 345 2018/06/16 12:03 by T. Ozaki Geometry optimization of metal slab yields nan forces Dechamps Samuel 9 365 2018/06/12 23:39 by Dechamps Samuel How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) xmzhang 1 810 2018/06/12 10:12 by T. Ozaki Patch 3.8.5 to OpenMX Ver. 3.8 T. Ozaki 0 313 2018/06/12 10:05 by T. Ozaki a bad relaxed structure from the RFC5 geometry optimizaiton Jack 2 242 2018/06/05 09:18 by Jack

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