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List of Threads Topics Author Replies Views Last Modified NEB Question Reza 0 216 2019/07/05 00:31 by Reza charge density Alisa 2 259 2019/07/03 16:58 by Yung-Ting The problem difference charge density Alisa 6 319 2019/06/28 10:40 by Alisa Elastic Constant of Cu - 6.0Hs3p3d3 C. Pashartis 2 285 2019/06/21 20:14 by C. Pashartis NEB output file Reza 0 193 2019/06/21 15:49 by Reza Error in installation M.S 3 906 2019/06/15 06:44 by deniz Hamiltonian matrix file Maedeh 5 478 2019/06/08 05:12 by Maedeh Questions about functionals Aleksey 0 280 2019/06/06 20:57 by Aleksey Some Suggestions about new version Reza 1 379 2019/05/30 05:57 by Po-Hao Chang Installation of OpenMX in IUAC cluster server Vicky 14 373 2019/05/30 02:54 by Naoya Yamaguchi Cell optimization with Krylov subspace method Pavel Ondračka 0 223 2019/05/28 20:18 by Pavel Ondračka GGA+U reza 0 248 2019/05/23 18:45 by reza convergence for ESM calculation with on4 in HfO2 Z Jiang 0 254 2019/05/18 06:40 by Z Jiang Zeeman term in the OpenMx is not working! Santu Baidya 3 314 2019/05/15 11:23 by Santu Baidya Memory Consumption Reza 3 251 2019/05/03 02:42 by Reza SCFOUT Error - Hamiltonian incorrectly saved for MD.Type Opt J. Chapman 11 430 2019/04/04 01:29 by J. Chapman The problem of RF constrained optimization with patch 3.8.4 and 3.8.5 Alisa 4 309 2019/03/27 00:40 by Naoya Yamaguchi installation error Haider Abbas 5 388 2019/03/15 05:12 by Naoya Yamaguchi Error occurs when NEB calculation runs with DFT-D3 Kunihiro Yananose 2 332 2019/03/05 13:57 by Kunihiro Yananose Graphene Band Calculations Lovleen Kaur 5 787 2019/02/09 03:21 by Naoya Yamaguchi How to apply periodic boundary conditions sanjeev 4 472 2019/02/08 23:03 by Kylin JRCAT 244p and JAIST 2122p J. Chapman 1 363 2019/01/29 19:15 by Naoya Yamaguchi NEGF for a thin film Sachin 0 332 2018/12/26 23:49 by Sachin negf optimization math 0 274 2018/12/26 18:25 by math Anomalies in bandstructure of NdAlO3 Aleksey 1 358 2018/12/18 08:46 by Aleksey Controlling SOC strength jhong 6 613 2018/11/27 15:09 by jhong The output file is not updated xuemei 0 260 2018/11/26 10:38 by xuemei The problems of constrained optimization with EF xm 4 435 2018/11/20 23:23 by xm The problem about NEGF calculation Weiqi Li 4 463 2018/11/08 17:03 by Weiqi Li PAO question Weiqi Li 1 374 2018/11/07 18:22 by Weiqi Li projected direction in pdos Maedeh 0 305 2018/10/18 02:20 by Maedeh transition probability calculation for metal cluster (rare metal) Manabu Inukai 2 345 2018/10/17 14:48 by Manabu Inukai Electric field perpendicular to 2D materials sabike 1 492 2018/10/13 00:54 by Po-Hao convergence of optimization sabike 2 518 2018/10/11 23:07 by sabike How to calculate charge density and deformation charge density with openmx xm 0 431 2018/10/11 09:17 by xm compilation error: openmx 3.8 Renato 11 1176 2018/10/11 02:35 by Renato planar-averaged electrostatic potential Po-Hao 5 1606 2018/10/09 12:00 by Naoya Yamaguchi Transport direction in 2D slab NEGF calculation ZHOU Jiaqi 0 433 2018/09/28 14:59 by ZHOU Jiaqi transport direction for thin film Prashant 4 640 2018/09/14 12:57 by Prashant Vacancy study with OpenMx Samuel Dechamps 1 420 2018/09/13 13:00 by Naoya Yamaguchi Patches to apply to build OpenMX with clang Yuri 0 377 2018/09/11 11:19 by Yuri NEGF vs Surface Green's function calculation Eike F. Schwier 0 456 2018/09/06 12:44 by Eike F. Schwier A question on vdW parameter ‘DFTD.IntDirection' ZHOU Jiaqi 1 345 2018/08/30 22:16 by T. Ozaki errors in Indium PAO file? Tomonori Tanaka 2 432 2018/08/15 07:27 by Tomonori Tanaka OpenMX Exchange coupling parameter: J per each orbital J.S.Feng 2 774 2018/08/14 12:02 by Hongkee Yoon NEGF with gate voltage for molecular junctions Dongzhe Li 1 457 2018/08/07 17:33 by T. Ozaki Fermi level dependence on basis set Dechamps Samuel 3 522 2018/08/07 17:18 by T. Ozaki work function with ESM model jiang 5 601 2018/08/03 04:14 by jiang Different total energy: X and Z periodicity tested with 1D carbon-chain Dongzhe Li 2 381 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 2 408 2018/07/20 11:26 by Mitsuaki Kawamura

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