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List of Threads Topics Author Replies Views Last Modified Forces of same structure gotten from openmx are a lot different from that from vasp Zuzhang Lin 2 326 2019/12/25 01:27 by Zuzhang Lin Question about '.md2' file. Liu Jie 4 247 2019/12/23 15:30 by Liu Jie Higher Bond length of Arsenous acid Lovleen Kaur 2 456 2019/12/18 18:20 by T. Ozaki which paramiter can control the maximum step? Liu Jie 10 364 2019/12/18 12:01 by Liu Jie pseudopotentials for ions M Chen 2 410 2019/12/17 16:35 by Chen How to obtain the initial charge? Liu Jie 1 286 2019/12/16 23:19 by T. Ozaki Error when Installing 3.9 version kmaz 1 342 2019/12/11 22:53 by Mitsuaki Kawamura Release of OpenMX Ver 3.9 T. Ozaki 2 375 2019/12/11 21:33 by T. Ozaki NEGF calculations converge to unphysical results when 2 leads are different Maxim Visotin 3 500 2019/11/25 22:02 by Artem Pulkin compiler error for Intel Compilers and MKL Library zhiying guo 1 272 2019/11/23 14:56 by Naoya Yamaguchi Re: Installation of openmx in ubuntu deniz 6 912 2019/10/25 11:06 by Naoya Yamaguchi SOLVED Bug on JX with Energy.Decomposition ON Jhon W. Gonzalez 2 349 2019/10/20 11:04 by Jhon W. Gonzalez (Maybe) fixing Vdw-d3(bj) Jhon W. Gonzalez 3 810 2019/10/16 13:41 by T. Ozaki A sharing package for new version (2019) of PAO and VPS Kylin 0 382 2019/10/06 09:25 by Kylin stress calculation Hoi 1 360 2019/09/21 11:35 by T. Ozaki DFT+SOC --- bandgnu13 generates only BANDDAT1 file. Maedeh 4 474 2019/09/20 23:42 by Maedeh nan error in optimization of Fe doped Arm chair graphene nano ribbon Lovleen Kaur 1 364 2019/09/19 11:02 by Jhon W. Gonzalez Nose-Hoover heat bath mass Pavel Ondracka 1 456 2019/09/16 12:49 by Naoya Yamaguchi Compiling Jx executable in ubuntu Altan 4 381 2019/09/09 17:17 by Altan orbital contributions of exchange coupling parameters Bin Shao 2 462 2019/09/04 11:28 by Hongkee Yoon Solvent model Lovleen Kaur 0 258 2019/09/02 18:22 by Lovleen Kaur Understanding exchange coupling parameter calculation Jhon W. Gonzalez 0 329 2019/08/30 07:26 by Jhon W. Gonzalez optimization lattice constants of charged single layer 2d metallic materials Bin Shao 0 340 2019/08/27 14:03 by Bin Shao Vdw-d3(bj) for 'band' calculation Nikolai 3 481 2019/08/25 05:51 by Jhon W. Gonzalez Mismatch DOS with conductance profile Devanand 2 292 2019/08/23 15:50 by Naoya Yamaguchi How can we get the I-V curves with openmx Ryoehi Nishioka 2 379 2019/08/22 16:17 by Ryoehi Nishioka How to normalize charge density calculated from HOMO-LUMO Eike F. Schwier 7 682 2019/08/21 20:07 by Eike F. Schwier Very high noise and stoping calculation Douglas 0 261 2019/08/16 21:51 by Douglas convergence problem (the last thread can not display correctly) Bin Shao 3 423 2019/08/07 14:22 by Naoya Yamaguchi convergence problem Bin Shao 0 287 2019/07/25 17:09 by Bin Shao inconsistent magnetic solutions of bcc Fe Bin Shao 2 338 2019/07/24 17:51 by Bin Shao NEB Optimization Reza 1 291 2019/07/23 17:31 by Naoya Yamaguchi Questions about the magnetic moment in NEGF calculations H Y ZHOU 0 332 2019/07/17 21:46 by H Y ZHOU Negative charge on Al in Al-doped AGNR Lovleen Kaur 1 388 2019/07/14 02:31 by Yung-Ting Lee NEB Question Reza 0 319 2019/07/05 00:31 by Reza charge density Alisa 2 385 2019/07/03 16:58 by Yung-Ting The problem difference charge density Alisa 6 468 2019/06/28 10:40 by Alisa Elastic Constant of Cu - 6.0Hs3p3d3 C. Pashartis 2 410 2019/06/21 20:14 by C. Pashartis NEB output file Reza 0 283 2019/06/21 15:49 by Reza Error in installation M.S 3 1299 2019/06/15 06:44 by deniz Hamiltonian matrix file Maedeh 5 610 2019/06/08 05:12 by Maedeh Questions about functionals Aleksey 0 419 2019/06/06 20:57 by Aleksey Some Suggestions about new version Reza 1 499 2019/05/30 05:57 by Po-Hao Chang Installation of OpenMX in IUAC cluster server Vicky 14 501 2019/05/30 02:54 by Naoya Yamaguchi Cell optimization with Krylov subspace method Pavel Ondračka 0 308 2019/05/28 20:18 by Pavel Ondračka GGA+U reza 0 361 2019/05/23 18:45 by reza convergence for ESM calculation with on4 in HfO2 Z Jiang 0 392 2019/05/18 06:40 by Z Jiang Zeeman term in the OpenMx is not working! Santu Baidya 3 435 2019/05/15 11:23 by Santu Baidya Memory Consumption Reza 3 354 2019/05/03 02:42 by Reza SCFOUT Error - Hamiltonian incorrectly saved for MD.Type Opt J. Chapman 11 574 2019/04/04 01:29 by J. Chapman

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