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List of Threads Topics Author Replies Views Last Modified transition probability calculation for metal cluster (rare metal) Manabu Inukai 2 1408 2018/10/17 14:48 by Manabu Inukai Electric field perpendicular to 2D materials sabike 1 1736 2018/10/13 00:54 by Po-Hao convergence of optimization sabike 2 1770 2018/10/11 23:07 by sabike How to calculate charge density and deformation charge density with openmx xm 0 1443 2018/10/11 09:17 by xm compilation error: openmx 3.8 Renato 11 4564 2018/10/11 02:35 by Renato planar-averaged electrostatic potential Po-Hao 5 7295 2018/10/09 12:00 by Naoya Yamaguchi Transport direction in 2D slab NEGF calculation ZHOU Jiaqi 0 1549 2018/09/28 14:59 by ZHOU Jiaqi transport direction for thin film Prashant 4 1657 2018/09/14 12:57 by Prashant Vacancy study with OpenMx Samuel Dechamps 1 1383 2018/09/13 13:00 by Naoya Yamaguchi Patches to apply to build OpenMX with clang Yuri 0 1411 2018/09/11 11:19 by Yuri NEGF vs Surface Green's function calculation Eike F. Schwier 0 1516 2018/09/06 12:44 by Eike F. Schwier A question on vdW parameter ‘DFTD.IntDirection' ZHOU Jiaqi 1 1488 2018/08/30 22:16 by T. Ozaki errors in Indium PAO file? Tomonori Tanaka 2 1331 2018/08/15 07:27 by Tomonori Tanaka OpenMX Exchange coupling parameter: J per each orbital J.S.Feng 2 1978 2018/08/14 12:02 by Hongkee Yoon NEGF with gate voltage for molecular junctions Dongzhe Li 1 1574 2018/08/07 17:33 by T. Ozaki Fermi level dependence on basis set Dechamps Samuel 3 1662 2018/08/07 17:18 by T. Ozaki work function with ESM model jiang 5 2265 2018/08/03 04:14 by jiang Different total energy: X and Z periodicity tested with 1D carbon-chain Dongzhe Li 2 1291 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 2927 2018/07/20 11:26 by Mitsuaki Kawamura ERROR: PAOs of lead atoms can overlap only to the next nearest region. M.Sh 2 1721 2018/07/20 08:10 by M.Sh input files for periodic system under zero bias Frank 3 1743 2018/07/15 12:00 by Frank Unit in the exchange coupling calculation Pui-Wai Ma 1 1434 2018/07/11 05:28 by Pui-Wai Ma convergence for ESM calculation with on2+EF jiang 4 1657 2018/06/27 06:24 by jiang error in make all sara.shafaei 1 2884 2018/06/20 01:26 by Naoya Yamaguchi calculations of Z2 and Chern number Wenliang Liu 1 1594 2018/06/16 12:03 by T. Ozaki Geometry optimization of metal slab yields nan forces Dechamps Samuel 9 1875 2018/06/12 23:39 by Dechamps Samuel How to solve this problem:APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) xmzhang 1 2432 2018/06/12 10:12 by T. Ozaki Patch 3.8.5 to OpenMX Ver. 3.8 T. Ozaki 0 1358 2018/06/12 10:05 by T. Ozaki a bad relaxed structure from the RFC5 geometry optimizaiton Jack 2 1622 2018/06/05 09:18 by Jack Work Function of graphene Renato 2 1612 2018/05/26 00:02 by Renato How to plot Vhart in a given direction. Carlos 2 1550 2018/05/23 03:16 by Carlos Step3 of Transport Calculation is not successful Mobin 5 1857 2018/05/22 02:04 by Naoya Yamaguchi Can it be calculated across a node? That is, cluster testing xuanlv 0 1218 2018/05/10 10:17 by xuanlv Running the example of Cr2_CNC.dat program is reporting errors lucky 6 1889 2018/05/09 20:46 by lucky phononic spectra Riemann 0 1385 2018/05/08 16:29 by Riemann How to determine the Euler angle in Atoms.SpeciesAndCoordinates lucky 7 2579 2018/05/05 18:02 by lucky Absolute eigenvalue's index in conjunction with Absolute eigenvalue and Chemical Potential Riemann 1 1378 2018/05/02 00:59 by Naoya Yamaguchi add_gcube.c Riemann 5 1460 2018/05/01 16:48 by Riemann num.LUMO Riemann 6 1368 2018/05/01 16:43 by Riemann TranMain and cluster calculations lz 0 1424 2018/04/27 14:11 by lz Hardware configuration requirements for the server xuanlv 0 1226 2018/04/27 11:24 by xuanlv scf convergence problem in GaFeO3 reza 0 1352 2018/04/23 01:33 by reza Convergence problem in magnetic slab calculation Eike F. Schwier 5 3004 2018/04/22 22:34 by reza Spin-orbit interaction and electron structure in NCDFT Daniil 10 2193 2018/04/19 04:02 by Daniil SCF Convergence Error for Antiferromagnetic Nd2CuO4 Reza 0 1478 2018/04/06 00:07 by Reza Using adpack to include core-level Eike F. Schwier 2 1670 2018/04/05 07:35 by Eike F. Schwier NPA calculation error Reza 1 1572 2018/04/04 14:16 by Reza Patch 3.8.4 Reza 0 1283 2018/04/03 02:32 by Reza QTAIM in OPENMX Reza 0 1427 2018/04/03 00:35 by Reza Convergence and time-consuming issues of large-scale calculations xmzhang 2 1454 2018/04/02 15:50 by xmzhang

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