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List of Threads Topics Author Replies Views Last Modified Band unfolding for supercells with additional atoms Nikolai Zaitsev 2 767 2016/07/28 21:25 by Nikolai Zaitsev Error in NEGF Keshav Raheja 2 764 2016/07/28 02:00 by Keshav Raheja Incomplete NEGF run with correct transmission vs energy result Vipin Kumar 3 839 2016/07/26 19:42 by Artem Pulkin Band Structure of Black phosphorous Rohit Goel 2 707 2016/07/22 11:59 by Rohit Goel PAOs of lead atoms can overlap only to the next nearest region Vipin Kumar 10 828 2016/07/18 20:18 by Vipin Kumar Do the molecular orbitals obtained by openmx include the factor exp(ikr)? Xiangyang Peng 2 172 2016/07/14 18:25 by Xiangyang Peng Phosphorene Real Space Hmiltonian Riemann 3 939 2016/07/11 22:11 by Artem Pulkin openmx 3.8 -runtest vs. openmx 3.7.10 -runtest PR 2 798 2016/07/07 23:34 by PR runtest error Kazume NISHIDATE 2 899 2016/07/04 10:04 by T. Ozaki Memory control in OpenMX Artem Pulkin 1 647 2016/07/04 09:58 by T. Ozaki About MD.Fixed.XYZ Guilherme Maia 2 659 2016/06/26 05:35 by Guilherme Maia MP vs regular k-mesh - difference in band structure Eike F. Schwier 2 692 2016/06/23 14:21 by Eike F. Schwier How to deal with this error Linus.Xing 1 584 2016/06/23 13:44 by T. Ozaki is this Natural bond orbital (NBO) analysis for large-scale DFT calculation implemented in OpenMX3.8 Linus.Xing 1 622 2016/06/23 13:39 by T. Ozaki Exchange field Riemann 1 611 2016/06/23 13:37 by T. Ozaki Different values for the Polarization for the same system!! Guilherme Maia 1 639 2016/06/23 13:21 by T. Ozaki graphen Smart 3 1621 2016/06/13 11:47 by Jane The question about the output file of System.Name.md Xiangyang Peng 4 664 2016/06/08 01:10 by Xiangyang Peng Openmx and mobilities and effective masses Mosahhar 1 565 2016/06/05 11:25 by T. Ozaki units in the band plots PR 1 626 2016/06/05 11:22 by T. Ozaki Using openmx with external pseudopotentials Daniil 13 1082 2016/06/05 00:11 by Daniil Errors in installation of OpenMx3.7 and OpenMx3.8 Hawson 5 1245 2016/05/19 14:52 by T. Ozaki How to calculate LaMnO3? Hiroya Nakata 5 774 2016/05/17 23:12 by hiroya Question about Geometry Optimization Eike F. Schwier 5 1478 2016/05/16 19:35 by Eike F. Schwier gcc: error Asadolla 2 867 2016/05/11 14:32 by asad Release of OpenMX Ver. 3.8 T. Ozaki 5 1115 2016/05/06 10:56 by Mitsuaki Kawamura Include spin orbit coupling but turn off magnetism Hung-Yu Yang 4 890 2016/04/27 21:51 by Hung-Yu Yang NPT molecular dynamics Wei Lai 1 586 2016/04/20 19:06 by T. Ozaki Compilation error version 3.8 Mauro Sgroi 2 862 2016/04/19 18:23 by Mauro Sgroi bug in the ESM module Yun-Peng Wang 1 3500 2016/04/15 14:08 by T. Ohwaki why the change in result for the transport calculation for negf-8zgnr-0.3 when done with openmx3.5 Pavan choudary 3 773 2016/04/08 18:29 by T. Ozaki First Installation Error of Openmx-3.8 Riemann 2 833 2016/04/05 05:49 by Riemann Strangely Small Spin Moment in Material with Strong SOC Keenan 1 675 2016/04/03 20:15 by T. Ozaki Polarization by Berry's phase Guilherme Maia 2 710 2016/03/29 02:19 by Guilherme Maia How to unify optimized PAO files? Yi Wang 2 727 2016/03/15 16:16 by Yi Wang Convergence problem for NEGF self consistent loop of Fe/MgO/Fe system Hiroshi Tsukahara 2 1073 2016/03/15 13:56 by T.Ozaki how to know about stable structure sanjeev 1 716 2016/03/15 13:35 by T.Ozaki Young’s modulus smart 1 649 2016/03/15 13:28 by T.Ozaki Transport calculation not converging Samuel 2 833 2016/03/10 18:56 by Artem Pulkin OpenMx's Method of Avoiding Local Trap of Spin Configuration Jong Hyun Jung 1 713 2016/02/17 16:27 by Jong Hyun Jung K-dependent Eigenstate Riemann 2 707 2016/02/12 01:55 by Riemann Calculating PDOS Seungjin Kang 1 708 2016/02/05 19:50 by Artem Pulkin Quantization axis for Wannier function? Seungjin Kang 1 545 2016/01/18 20:51 by Artem Pulkin error installation openMx version 3.6 Moh. Adhib Ulil Abso 0 977 2015/12/18 12:57 by Moh. Adhib Ulil Abso How to calculate scf of BaTiO3 ? Dr.Luo 2 869 2015/12/18 00:37 by Bingcheng Luo Can OpenMX do geometry and lattice optimization simultaneously? Yang Jin-Hoon 2 815 2015/12/10 21:27 by Yang Jin-Hoon NEGF and band gap derek 1 761 2015/12/09 21:26 by Artem Pulkin The LEFT lead cannot be superposed on the original cell even after the translation. Check your atomi Richard Overstreet 3 892 2015/12/09 21:03 by Artem Pulkin runtestL Problem Takeshi Mizuno 0 622 2015/12/07 18:24 by Takeshi Mizuno Berry curvature zl 0 707 2015/12/07 12:55 by zl

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