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List of Threads Topics Author Replies Views Last Modified error installation openMx version 3.6 Moh. Adhib Ulil Abso 0 1166 2015/12/18 12:57 by Moh. Adhib Ulil Abso How to calculate scf of BaTiO3 ? Dr.Luo 2 1032 2015/12/18 00:37 by Bingcheng Luo Can OpenMX do geometry and lattice optimization simultaneously? Yang Jin-Hoon 2 1126 2015/12/10 21:27 by Yang Jin-Hoon NEGF and band gap derek 1 900 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 1094 2015/12/09 21:03 by Artem Pulkin runtestL Problem Takeshi Mizuno 0 761 2015/12/07 18:24 by Takeshi Mizuno Berry curvature zl 0 861 2015/12/07 12:55 by zl Berry curvature and anomalous Hall conductivity L. Zhu 0 743 2015/12/06 19:17 by L. Zhu gnuplot produces no plot Barati 1 796 2015/11/29 20:44 by duan magnetic field calculation hui fu 2 1094 2015/11/24 20:58 by Eike F. Schwier mpirun error Barati 0 855 2015/11/23 03:16 by Barati bandgnu13.c compilation error (2) Barati 0 716 2015/11/22 04:12 by Barati openmx3.7 installation error Haider Abbas 5 2337 2015/11/22 00:08 by Barati executing error, band dispersion problem Barati 6 987 2015/11/14 19:17 by Barati student Yi Wang 3 842 2015/11/14 16:05 by Yi Wang parallel running error duan 2 3736 2015/11/08 18:38 by marcindulak openmx-3.7.10 incompatible with elpa-2015.02.002 marcindulak 0 931 2015/11/07 22:03 by marcindulak magnetic property of zigzag MoS2 nanoribbon Will 7 1094 2015/11/07 00:35 by Artem Pulkin Semi-local PP Nikolai 0 789 2015/11/05 20:23 by Nikolai Sign of force difference between *.out and *.md sung mo Kang 0 870 2015/11/05 15:00 by sung mo Kang Is an output wave function Bloch? M. Yamada 3 1070 2015/10/18 00:35 by M. Yamada NEGF convergence Artem Pulkin 0 965 2015/10/02 18:28 by Artem Pulkin View details for molecular dynamics Vasiliy St 0 791 2015/09/28 15:19 by Vasiliy St Difficult to get converge in spin polarized NEGF calculation Pang 0 949 2015/09/17 01:54 by Pang Crystal Relaxation under Pressure Khalid 0 983 2015/08/23 00:06 by Khalid Keep getting errors for NEGF calculation - Leads setting and warning of energy steps Kuan Zhou 2 1263 2015/08/21 15:57 by Qurat Any way to specify the energy range of LCAO coefficient output? Seungjin Kang 1 928 2015/08/14 18:38 by Artem Pulkin number of bands and number of k-points khalid 2 1029 2015/08/08 23:36 by Khalid NEGF in Graphene Khalid 2 1185 2015/08/08 23:34 by Khalid LCAO coefficients Eike F. Schwier 6 5218 2015/08/07 12:41 by T. Ozaki Order N methods for NEGF calculation KZ 1 1000 2015/08/06 11:28 by T. Ozaki Problem with NEB restart and with specifying path Mauro Sgroi 1 1086 2015/08/06 10:40 by T. Ozaki Keep getting Segmentation fault for large NEGF calculations KZ 1 963 2015/08/06 10:36 by T. Ozaki Molecular dynamics for charged paricles of ionic electrolytes A. Chow 1 2297 2015/08/06 10:28 by T. Ozaki Geometry optimization using Krylov subspace method LK 1 917 2015/08/06 10:18 by T. Ozaki Bulk transport system Khalid 4 4248 2015/07/07 02:51 by Khalid Some questions about transport khalid 2 1181 2015/06/24 17:05 by khalid O(N) Calculations for Cases with Spin Orbit Coupling KZ 5 2871 2015/06/24 10:33 by KZ *.sden.cube Riemann 2 984 2015/06/16 17:06 by Riemann Regarding error in results of NEGF calculation KZ 4 1259 2015/06/14 13:32 by KZ TranMain boshra 1 2592 2015/06/13 19:06 by Riemann Diagonal terms in overlap matrix not equalled to 1 KZ 10 1304 2015/06/12 19:15 by Artem Pulkin PAV in Openmx? Giovanni 1 1203 2015/06/09 23:32 by Artem Pulkin How to generate a mixed pseudopotential PR 3 4506 2015/06/09 17:32 by T. Ozaki Unfolding band structure Eike F. Schwier 2 1374 2015/06/09 12:05 by Eike F. Schwier Charge density in .dden.cube Artem Pulkin 1 948 2015/06/08 15:04 by T. Ozaki Possible bug in restart file reading Aaron Thong 1 860 2015/06/04 18:11 by T. Ozaki Electrostatic Potential Giovanni 2 911 2015/05/26 21:33 by Giovanni problem of instalation youna 2 1182 2015/05/24 06:36 by youna Exchange parameter Rakesh Kar 0 1017 2015/04/29 21:37 by Rakesh Kar

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