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List of Threads Topics Author Replies Views Last Modified planar-averaged electrostatic potential Po-Hao 5 5207 2018/10/09 12:00 by Naoya Yamaguchi Transport direction in 2D slab NEGF calculation ZHOU Jiaqi 0 1235 2018/09/28 14:59 by ZHOU Jiaqi transport direction for thin film Prashant 4 1372 2018/09/14 12:57 by Prashant Vacancy study with OpenMx Samuel Dechamps 1 1099 2018/09/13 13:00 by Naoya Yamaguchi Patches to apply to build OpenMX with clang Yuri 0 1118 2018/09/11 11:19 by Yuri NEGF vs Surface Green's function calculation Eike F. Schwier 0 1199 2018/09/06 12:44 by Eike F. Schwier A question on vdW parameter ‘DFTD.IntDirection' ZHOU Jiaqi 1 1149 2018/08/30 22:16 by T. Ozaki errors in Indium PAO file? Tomonori Tanaka 2 1065 2018/08/15 07:27 by Tomonori Tanaka OpenMX Exchange coupling parameter: J per each orbital J.S.Feng 2 1661 2018/08/14 12:02 by Hongkee Yoon NEGF with gate voltage for molecular junctions Dongzhe Li 1 1256 2018/08/07 17:33 by T. Ozaki Fermi level dependence on basis set Dechamps Samuel 3 1331 2018/08/07 17:18 by T. Ozaki work function with ESM model jiang 5 1783 2018/08/03 04:14 by jiang Different total energy: X and Z periodicity tested with 1D carbon-chain Dongzhe Li 2 1035 2018/07/20 14:20 by Dongzhe Li ERROR key=MD.Type The number of threads in each node for OpenMP parallelization is 1 hashem.sina 2 2626 2018/07/20 11:26 by Mitsuaki Kawamura ERROR: PAOs of lead atoms can overlap only to the next nearest region. M.Sh 2 1388 2018/07/20 08:10 by M.Sh input files for periodic system under zero bias Frank 3 1349 2018/07/15 12:00 by Frank Unit in the exchange coupling calculation Pui-Wai Ma 1 1111 2018/07/11 05:28 by Pui-Wai Ma convergence for ESM calculation with on2+EF jiang 4 1335 2018/06/27 06:24 by jiang error in make all sara.shafaei 1 2416 2018/06/20 01:26 by Naoya Yamaguchi calculations of Z2 and Chern number Wenliang Liu 1 1279 2018/06/16 12:03 by T. Ozaki Geometry optimization of metal slab yields nan forces Dechamps Samuel 9 1506 2018/06/12 23:39 by Dechamps Samuel How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) xmzhang 1 1578 2018/06/12 10:12 by T. Ozaki Patch 3.8.5 to OpenMX Ver. 3.8 T. Ozaki 0 1102 2018/06/12 10:05 by T. Ozaki a bad relaxed structure from the RFC5 geometry optimizaiton Jack 2 1275 2018/06/05 09:18 by Jack Work Function of graphene Renato 2 1267 2018/05/26 00:02 by Renato How to plot Vhart in a given direction. Carlos 2 1212 2018/05/23 03:16 by Carlos Step3 of Transport Calculation is not successful Mobin 5 1457 2018/05/22 02:04 by Naoya Yamaguchi Can it be calculated across a node? That is, cluster testing xuanlv 0 949 2018/05/10 10:17 by xuanlv Running the example of Cr2_CNC.dat program is reporting errors lucky 6 1540 2018/05/09 20:46 by lucky phononic spectra Riemann 0 1120 2018/05/08 16:29 by Riemann How to determine the Euler angle in Atoms.SpeciesAndCoordinates lucky 7 2046 2018/05/05 18:02 by lucky Absolute eigenvalue's index in conjunction with Absolute eigenvalue and Chemical Potential Riemann 1 1077 2018/05/02 00:59 by Naoya Yamaguchi add_gcube.c Riemann 5 1128 2018/05/01 16:48 by Riemann num.LUMO Riemann 6 1086 2018/05/01 16:43 by Riemann TranMain and cluster calculations lz 0 1127 2018/04/27 14:11 by lz Hardware configuration requirements for the server xuanlv 0 963 2018/04/27 11:24 by xuanlv scf convergence problem in GaFeO3 reza 0 1082 2018/04/23 01:33 by reza Convergence problem in magnetic slab calculation Eike F. Schwier 5 2522 2018/04/22 22:34 by reza Spin-orbit interaction and electron structure in NCDFT Daniil 10 1836 2018/04/19 04:02 by Daniil SCF Convergence Error for Antiferromagnetic Nd2CuO4 Reza 0 1178 2018/04/06 00:07 by Reza Using adpack to include core-level Eike F. Schwier 2 1334 2018/04/05 07:35 by Eike F. Schwier NPA calculation error Reza 1 1281 2018/04/04 14:16 by Reza Patch 3.8.4 Reza 0 1029 2018/04/03 02:32 by Reza QTAIM in OPENMX Reza 0 1147 2018/04/03 00:35 by Reza Convergence and time-consuming issues of large-scale calculations xmzhang 2 1164 2018/04/02 15:50 by xmzhang oxygen atom's optimized PAO similar to 6-31++G** of GTO codes Reza 6 1231 2018/04/02 08:37 by T. Ozaki OPENMX support GPU furtrue 1 1448 2018/03/28 12:55 by T. Ozaki Convergence and time-consuming issues of large-scale calculations xmzhang 2 1242 2018/03/26 11:37 by xmzhang The memory size can be reduced by a hybrid parallel method furtrue 1 1082 2018/03/23 21:41 by T. Ozaki Constrained optimization Hashmi 8 1395 2018/03/23 11:36 by Hashmi

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