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List of Threads Topics Author Replies Views Last Modified Error in making DosMain saeid amjadian 0 696 2016/08/12 21:42 by saeid amjadian question regarding to plot up-spin and down-spin bands in noncollinear DFT calculations Nadia Salami 1 906 2016/08/12 18:36 by T. Ozaki STM by WSXM Lida 3 1373 2016/08/11 22:01 by T. Ozaki Software for Density of state files ? Rohit 1 709 2016/08/10 16:01 by T. Ozaki OpenMX3.8 installation problem Yohei Ibe 2 1032 2016/08/05 11:24 by Yohei Ibe converting band file to GNUBAND,BANDDAT1 file RG 3 879 2016/08/03 15:08 by T. Ozaki version of intel compiler Sung 1 768 2016/08/03 13:31 by T. Ozaki Reduce timing of NEGF for Al Hiroya Nakata 1 884 2016/08/02 17:15 by Artem Pulkin problems with plotting the band structure. Rohit Goel 1 952 2016/07/29 16:23 by Rohit Goel Band unfolding for supercells with additional atoms Nikolai Zaitsev 2 946 2016/07/28 21:25 by Nikolai Zaitsev Error in NEGF Keshav Raheja 2 957 2016/07/28 02:00 by Keshav Raheja Incomplete NEGF run with correct transmission vs energy result Vipin Kumar 3 1049 2016/07/26 19:42 by Artem Pulkin Band Structure of Black phosphorous Rohit Goel 2 863 2016/07/22 11:59 by Rohit Goel PAOs of lead atoms can overlap only to the next nearest region Vipin Kumar 10 1062 2016/07/18 20:18 by Vipin Kumar Do the molecular orbitals obtained by openmx include the factor exp(ikr)? Xiangyang Peng 2 316 2016/07/14 18:25 by Xiangyang Peng Phosphorene Real Space Hmiltonian Riemann 3 1143 2016/07/11 22:11 by Artem Pulkin openmx 3.8 -runtest vs. openmx 3.7.10 -runtest PR 2 1007 2016/07/07 23:34 by PR runtest error Kazume NISHIDATE 2 1193 2016/07/04 10:04 by T. Ozaki Memory control in OpenMX Artem Pulkin 1 821 2016/07/04 09:58 by T. Ozaki About MD.Fixed.XYZ Guilherme Maia 2 855 2016/06/26 05:35 by Guilherme Maia MP vs regular k-mesh - difference in band structure Eike F. Schwier 2 865 2016/06/23 14:21 by Eike F. Schwier How to deal with this error Linus.Xing 1 723 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 1 794 2016/06/23 13:39 by T. Ozaki Exchange field Riemann 1 833 2016/06/23 13:37 by T. Ozaki Different values for the Polarization for the same system!! Guilherme Maia 1 787 2016/06/23 13:21 by T. Ozaki graphen Smart 3 2296 2016/06/13 11:47 by Jane The question about the output file of System.Name.md Xiangyang Peng 4 840 2016/06/08 01:10 by Xiangyang Peng Openmx and mobilities and effective masses Mosahhar 1 694 2016/06/05 11:25 by T. Ozaki units in the band plots PR 1 768 2016/06/05 11:22 by T. Ozaki Using openmx with external pseudopotentials Daniil 13 1396 2016/06/05 00:11 by Daniil Errors in installation of OpenMx3.7 and OpenMx3.8 Hawson 5 1583 2016/05/19 14:52 by T. Ozaki How to calculate LaMnO3? Hiroya Nakata 5 921 2016/05/17 23:12 by hiroya Question about Geometry Optimization Eike F. Schwier 5 1734 2016/05/16 19:35 by Eike F. Schwier gcc: error Asadolla 2 1093 2016/05/11 14:32 by asad Release of OpenMX Ver. 3.8 T. Ozaki 5 1318 2016/05/06 10:56 by Mitsuaki Kawamura Include spin orbit coupling but turn off magnetism Hung-Yu Yang 4 1320 2016/04/27 21:51 by Hung-Yu Yang NPT molecular dynamics Wei Lai 1 751 2016/04/20 19:06 by T. Ozaki Compilation error version 3.8 Mauro Sgroi 2 1049 2016/04/19 18:23 by Mauro Sgroi bug in the ESM module Yun-Peng Wang 1 3660 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 3 933 2016/04/08 18:29 by T. Ozaki First Installation Error of Openmx-3.8 Riemann 2 1120 2016/04/05 05:49 by Riemann Strangely Small Spin Moment in Material with Strong SOC Keenan 1 836 2016/04/03 20:15 by T. Ozaki Polarization by Berry's phase Guilherme Maia 2 880 2016/03/29 02:19 by Guilherme Maia How to unify optimized PAO files? Yi Wang 2 856 2016/03/15 16:16 by Yi Wang Convergence problem for NEGF self consistent loop of Fe/MgO/Fe system Hiroshi Tsukahara 2 1279 2016/03/15 13:56 by T.Ozaki how to know about stable structure sanjeev 1 862 2016/03/15 13:35 by T.Ozaki Young’s modulus smart 1 794 2016/03/15 13:28 by T.Ozaki Transport calculation not converging Samuel 2 991 2016/03/10 18:56 by Artem Pulkin OpenMx's Method of Avoiding Local Trap of Spin Configuration Jong Hyun Jung 1 854 2016/02/17 16:27 by Jong Hyun Jung K-dependent Eigenstate Riemann 2 882 2016/02/12 01:55 by Riemann

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