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List of Threads Topics Author Replies Views Last Modified DosMain issue in metal-graphene heterostructures Samuel Dechamps 1 569 2020/01/25 13:51 by T. Ozaki cygwin_exception::open_stackdumpfile: Dumping stack masood 2 6724 2020/01/22 02:05 by masood core dumped in the exchange coupling calculation (Jx) for Mn12 Po-Hao 2 709 2020/01/20 16:07 by Asako Terasawa LzSz only spin-orbit coupling in collinear spin calculation? Asako Terasawa 7 866 2020/01/19 22:41 by Alireza Baradaran Error in compiling openmx3.9 Xiaoxiong 2 1992 2020/01/18 16:31 by Xiaoxiong Cannot finish the NEGF testrun K. Yamaguchi 4 909 2020/01/18 12:34 by T. Ozaki error installation in openmx3.9 Alireza Baradaran 1 615 2020/01/18 00:30 by Alireza Baradaran Problem with jx in ver 3.9.1 Zsolt 5 752 2020/01/17 11:29 by Asako Terasawa Bad convergence for calculations with an electric field Chen 1 562 2020/01/16 13:35 by Po-Hao NEGF zgetrf failed error masood 0 531 2020/01/14 03:56 by masood Error in installing openmx with intel mpi compiler and mkl Chen 5 1262 2020/01/13 18:07 by Chen NEGF Convergence problem Vikash 4 758 2020/01/09 18:53 by Vikash The convergence of RFC5 Alisa 1 597 2020/01/02 15:51 by T. Ozaki Patch 3.9.1 to OpenMX Ver. 3.9 T. Ozaki 0 546 2020/01/02 15:40 by T. Ozaki formate of seed_name.AtomMulP genrated by kSpin Umar farooq 11 861 2019/12/31 11:57 by Naoya Yamaguchi NEGF calculation of OpenMX Ver 3.9 Xingqiang SHI 2 717 2019/12/30 16:39 by Xingqiang SHI Forces of same structure gotten from openmx are a lot different from that from vasp Zuzhang Lin 2 757 2019/12/25 01:27 by Zuzhang Lin Question about '.md2' file. Liu Jie 4 545 2019/12/23 15:30 by Liu Jie Higher Bond length of Arsenous acid Lovleen Kaur 2 849 2019/12/18 18:20 by T. Ozaki which paramiter can control the maximum step? Liu Jie 10 712 2019/12/18 12:01 by Liu Jie pseudopotentials for ions M Chen 2 900 2019/12/17 16:35 by Chen How to obtain the initial charge? Liu Jie 1 617 2019/12/16 23:19 by T. Ozaki Error when Installing 3.9 version kmaz 1 702 2019/12/11 22:53 by Mitsuaki Kawamura Release of OpenMX Ver 3.9 T. Ozaki 2 748 2019/12/11 21:33 by T. Ozaki NEGF calculations converge to unphysical results when 2 leads are different Maxim Visotin 3 985 2019/11/25 22:02 by Artem Pulkin compiler error for Intel Compilers and MKL Library zhiying guo 1 608 2019/11/23 14:56 by Naoya Yamaguchi Re: Installation of openmx in ubuntu deniz 6 1712 2019/10/25 11:06 by Naoya Yamaguchi SOLVED Bug on JX with Energy.Decomposition ON Jhon W. Gonzalez 2 746 2019/10/20 11:04 by Jhon W. Gonzalez (Maybe) fixing Vdw-d3(bj) Jhon W. Gonzalez 3 1652 2019/10/16 13:41 by T. Ozaki A sharing package for new version (2019) of PAO and VPS Kylin 0 756 2019/10/06 09:25 by Kylin stress calculation Hoi 1 709 2019/09/21 11:35 by T. Ozaki DFT+SOC --- bandgnu13 generates only BANDDAT1 file. Maedeh 4 959 2019/09/20 23:42 by Maedeh nan error in optimization of Fe doped Arm chair graphene nano ribbon Lovleen Kaur 1 712 2019/09/19 11:02 by Jhon W. Gonzalez Nose-Hoover heat bath mass Pavel Ondracka 1 1015 2019/09/16 12:49 by Naoya Yamaguchi Compiling Jx executable in ubuntu Altan 4 855 2019/09/09 17:17 by Altan orbital contributions of exchange coupling parameters Bin Shao 2 862 2019/09/04 11:28 by Hongkee Yoon Solvent model Lovleen Kaur 0 611 2019/09/02 18:22 by Lovleen Kaur Understanding exchange coupling parameter calculation Jhon W. Gonzalez 0 693 2019/08/30 07:26 by Jhon W. Gonzalez optimization lattice constants of charged single layer 2d metallic materials Bin Shao 0 676 2019/08/27 14:03 by Bin Shao Vdw-d3(bj) for 'band' calculation Nikolai 3 825 2019/08/25 05:51 by Jhon W. Gonzalez Mismatch DOS with conductance profile Devanand 2 605 2019/08/23 15:50 by Naoya Yamaguchi How can we get the I-V curves with openmx Ryoehi Nishioka 2 786 2019/08/22 16:17 by Ryoehi Nishioka How to normalize charge density calculated from HOMO-LUMO Eike F. Schwier 7 1231 2019/08/21 20:07 by Eike F. Schwier Very high noise and stoping calculation Douglas 0 573 2019/08/16 21:51 by Douglas convergence problem (the last thread can not display correctly) Bin Shao 3 842 2019/08/07 14:22 by Naoya Yamaguchi convergence problem Bin Shao 0 616 2019/07/25 17:09 by Bin Shao inconsistent magnetic solutions of bcc Fe Bin Shao 2 691 2019/07/24 17:51 by Bin Shao NEB Optimization Reza 1 628 2019/07/23 17:31 by Naoya Yamaguchi Questions about the magnetic moment in NEGF calculations H Y ZHOU 0 687 2019/07/17 21:46 by H Y ZHOU Negative charge on Al in Al-doped AGNR Lovleen Kaur 1 764 2019/07/14 02:31 by Yung-Ting Lee

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