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List of Threads Topics Author Replies Views Last Modified NEGF vs Surface Green's function calculation Eike F. Schwier 0 1394 2018/09/06 12:44 by Eike F. Schwier A question on vdW parameter ‘DFTD.IntDirection' ZHOU Jiaqi 1 1365 2018/08/30 22:16 by T. Ozaki errors in Indium PAO file? Tomonori Tanaka 2 1234 2018/08/15 07:27 by Tomonori Tanaka OpenMX Exchange coupling parameter: J per each orbital J.S.Feng 2 1852 2018/08/14 12:02 by Hongkee Yoon NEGF with gate voltage for molecular junctions Dongzhe Li 1 1465 2018/08/07 17:33 by T. Ozaki Fermi level dependence on basis set Dechamps Samuel 3 1529 2018/08/07 17:18 by T. Ozaki work function with ESM model jiang 5 2085 2018/08/03 04:14 by jiang Different total energy: X and Z periodicity tested with 1D carbon-chain Dongzhe Li 2 1191 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 2818 2018/07/20 11:26 by Mitsuaki Kawamura ERROR: PAOs of lead atoms can overlap only to the next nearest region. M.Sh 2 1586 2018/07/20 08:10 by M.Sh input files for periodic system under zero bias Frank 3 1594 2018/07/15 12:00 by Frank Unit in the exchange coupling calculation Pui-Wai Ma 1 1294 2018/07/11 05:28 by Pui-Wai Ma convergence for ESM calculation with on2+EF jiang 4 1521 2018/06/27 06:24 by jiang error in make all sara.shafaei 1 2741 2018/06/20 01:26 by Naoya Yamaguchi calculations of Z2 and Chern number Wenliang Liu 1 1472 2018/06/16 12:03 by T. Ozaki Geometry optimization of metal slab yields nan forces Dechamps Samuel 9 1720 2018/06/12 23:39 by Dechamps Samuel How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) xmzhang 1 2136 2018/06/12 10:12 by T. Ozaki Patch 3.8.5 to OpenMX Ver. 3.8 T. Ozaki 0 1268 2018/06/12 10:05 by T. Ozaki a bad relaxed structure from the RFC5 geometry optimizaiton Jack 2 1484 2018/06/05 09:18 by Jack Work Function of graphene Renato 2 1480 2018/05/26 00:02 by Renato How to plot Vhart in a given direction. Carlos 2 1432 2018/05/23 03:16 by Carlos Step3 of Transport Calculation is not successful Mobin 5 1708 2018/05/22 02:04 by Naoya Yamaguchi Can it be calculated across a node? That is, cluster testing xuanlv 0 1116 2018/05/10 10:17 by xuanlv Running the example of Cr2_CNC.dat program is reporting errors lucky 6 1757 2018/05/09 20:46 by lucky phononic spectra Riemann 0 1283 2018/05/08 16:29 by Riemann How to determine the Euler angle in Atoms.SpeciesAndCoordinates lucky 7 2340 2018/05/05 18:02 by lucky Absolute eigenvalue's index in conjunction with Absolute eigenvalue and Chemical Potential Riemann 1 1261 2018/05/02 00:59 by Naoya Yamaguchi add_gcube.c Riemann 5 1329 2018/05/01 16:48 by Riemann num.LUMO Riemann 6 1268 2018/05/01 16:43 by Riemann TranMain and cluster calculations lz 0 1314 2018/04/27 14:11 by lz Hardware configuration requirements for the server xuanlv 0 1122 2018/04/27 11:24 by xuanlv scf convergence problem in GaFeO3 reza 0 1252 2018/04/23 01:33 by reza Convergence problem in magnetic slab calculation Eike F. Schwier 5 2787 2018/04/22 22:34 by reza Spin-orbit interaction and electron structure in NCDFT Daniil 10 2055 2018/04/19 04:02 by Daniil SCF Convergence Error for Antiferromagnetic Nd2CuO4 Reza 0 1355 2018/04/06 00:07 by Reza Using adpack to include core-level Eike F. Schwier 2 1559 2018/04/05 07:35 by Eike F. Schwier NPA calculation error Reza 1 1469 2018/04/04 14:16 by Reza Patch 3.8.4 Reza 0 1185 2018/04/03 02:32 by Reza QTAIM in OPENMX Reza 0 1317 2018/04/03 00:35 by Reza Convergence and time-consuming issues of large-scale calculations xmzhang 2 1334 2018/04/02 15:50 by xmzhang oxygen atom's optimized PAO similar to 6-31++G** of GTO codes Reza 6 1466 2018/04/02 08:37 by T. Ozaki OPENMX support GPU furtrue 1 1668 2018/03/28 12:55 by T. Ozaki Convergence and time-consuming issues of large-scale calculations xmzhang 2 1420 2018/03/26 11:37 by xmzhang The memory size can be reduced by a hybrid parallel method furtrue 1 1252 2018/03/23 21:41 by T. Ozaki Constrained optimization Hashmi 8 1583 2018/03/23 11:36 by Hashmi Should the constrained spin direction and orbital moment direction be same ? Santu Baidya 1 1249 2018/03/23 01:13 by T. Ozaki LCAO coefficients and overlaps from HS.scfout file are connected? P 2 1302 2018/03/21 05:38 by P exchange coupling constants error ycwu 0 1227 2018/03/13 16:18 by ycwu Problem in Geometry Optimization Reza 4 1991 2018/03/12 21:25 by Reza error message(NEGF calculation) Yukinori Sakamoto 5 1884 2018/03/05 13:43 by T. Ozaki

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