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List of Threads Topics Author Replies Views Last Modified The problem of RF constrained optimization with patch 3.8.4 and 3.8.5 Alisa 4 436 2019/03/27 00:40 by Naoya Yamaguchi installation error Haider Abbas 5 551 2019/03/15 05:12 by Naoya Yamaguchi Error occurs when NEB calculation runs with DFT-D3 Kunihiro Yananose 2 430 2019/03/05 13:57 by Kunihiro Yananose Graphene Band Calculations Lovleen Kaur 5 1169 2019/02/09 03:21 by Naoya Yamaguchi How to apply periodic boundary conditions sanjeev 4 704 2019/02/08 23:03 by Kylin JRCAT 244p and JAIST 2122p J. Chapman 1 465 2019/01/29 19:15 by Naoya Yamaguchi NEGF for a thin film Sachin 0 449 2018/12/26 23:49 by Sachin negf optimization math 0 370 2018/12/26 18:25 by math Anomalies in bandstructure of NdAlO3 Aleksey 1 464 2018/12/18 08:46 by Aleksey Controlling SOC strength jhong 6 823 2018/11/27 15:09 by jhong The output file is not updated xuemei 0 338 2018/11/26 10:38 by xuemei The problems of constrained optimization with EF xm 4 561 2018/11/20 23:23 by xm The problem about NEGF calculation Weiqi Li 4 612 2018/11/08 17:03 by Weiqi Li PAO question Weiqi Li 1 477 2018/11/07 18:22 by Weiqi Li projected direction in pdos Maedeh 0 388 2018/10/18 02:20 by Maedeh transition probability calculation for metal cluster (rare metal) Manabu Inukai 2 468 2018/10/17 14:48 by Manabu Inukai Electric field perpendicular to 2D materials sabike 1 626 2018/10/13 00:54 by Po-Hao convergence of optimization sabike 2 690 2018/10/11 23:07 by sabike How to calculate charge density and deformation charge density with openmx xm 0 548 2018/10/11 09:17 by xm compilation error: openmx 3.8 Renato 11 1733 2018/10/11 02:35 by Renato planar-averaged electrostatic potential Po-Hao 5 2356 2018/10/09 12:00 by Naoya Yamaguchi Transport direction in 2D slab NEGF calculation ZHOU Jiaqi 0 584 2018/09/28 14:59 by ZHOU Jiaqi transport direction for thin film Prashant 4 760 2018/09/14 12:57 by Prashant Vacancy study with OpenMx Samuel Dechamps 1 521 2018/09/13 13:00 by Naoya Yamaguchi Patches to apply to build OpenMX with clang Yuri 0 491 2018/09/11 11:19 by Yuri NEGF vs Surface Green's function calculation Eike F. Schwier 0 586 2018/09/06 12:44 by Eike F. Schwier A question on vdW parameter ‘DFTD.IntDirection' ZHOU Jiaqi 1 445 2018/08/30 22:16 by T. Ozaki errors in Indium PAO file? Tomonori Tanaka 2 522 2018/08/15 07:27 by Tomonori Tanaka OpenMX Exchange coupling parameter: J per each orbital J.S.Feng 2 922 2018/08/14 12:02 by Hongkee Yoon NEGF with gate voltage for molecular junctions Dongzhe Li 1 576 2018/08/07 17:33 by T. Ozaki Fermi level dependence on basis set Dechamps Samuel 3 660 2018/08/07 17:18 by T. Ozaki work function with ESM model jiang 5 745 2018/08/03 04:14 by jiang Different total energy: X and Z periodicity tested with 1D carbon-chain Dongzhe Li 2 477 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 2 711 2018/07/20 11:26 by Mitsuaki Kawamura ERROR: PAOs of lead atoms can overlap only to the next nearest region. M.Sh 2 623 2018/07/20 08:10 by M.Sh input files for periodic system under zero bias Frank 3 611 2018/07/15 12:00 by Frank Unit in the exchange coupling calculation Pui-Wai Ma 1 505 2018/07/11 05:28 by Pui-Wai Ma convergence for ESM calculation with on2+EF jiang 4 650 2018/06/27 06:24 by jiang error in make all sara.shafaei 1 786 2018/06/20 01:26 by Naoya Yamaguchi calculations of Z2 and Chern number Wenliang Liu 1 655 2018/06/16 12:03 by T. Ozaki Geometry optimization of metal slab yields nan forces Dechamps Samuel 9 787 2018/06/12 23:39 by Dechamps Samuel How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) xmzhang 1 3154 2018/06/12 10:12 by T. Ozaki Patch 3.8.5 to OpenMX Ver. 3.8 T. Ozaki 0 571 2018/06/12 10:05 by T. Ozaki a bad relaxed structure from the RFC5 geometry optimizaiton Jack 2 561 2018/06/05 09:18 by Jack Work Function of graphene Renato 2 580 2018/05/26 00:02 by Renato How to plot Vhart in a given direction. Carlos 2 605 2018/05/23 03:16 by Carlos Step3 of Transport Calculation is not successful Mobin 5 724 2018/05/22 02:04 by Naoya Yamaguchi Can it be calculated across a node? That is, cluster testing xuanlv 0 436 2018/05/10 10:17 by xuanlv Running the example of Cr2_CNC.dat program is reporting errors lucky 6 786 2018/05/09 20:46 by lucky phononic spectra Riemann 0 538 2018/05/08 16:29 by Riemann

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