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List of Threads Topics Author Replies Views Last Modified Charged System calculation Hai-Ping Lan 1 1631 2006/11/29 14:31 by T.Ozaki a suggestion alex 1 1528 2006/11/29 14:17 by T.Ozaki Trouble reading standard input Vasilii Artyukhov 1 1548 2006/11/29 14:00 by T.Ozaki Constraint_Opt/DIIS in OPENMX 3.1 Thomas Gallauner 1 1543 2006/11/29 13:20 by T.Ozaki Can you show me to detail use of OpenMX program? Mr.Cong 1 1741 2006/11/22 02:03 by Pavel about charged molecule Xinyuan Zhang 2 2267 2006/11/22 01:13 by Xinyuan Zhang q: charges? basis sets/potentials validation? Grigory 2 1706 2006/11/18 22:59 by Grigory Bug fixed in OpenMX3.1, No.2 T.Ozaki 0 1434 2006/11/17 00:44 by T.Ozaki Initial spin charges question? Dung Tien 2 1916 2006/11/15 22:38 by Dung Tien Bug fixed in OpenMX3.1, No.1 T.Ozaki 0 1467 2006/11/13 15:45 by T.Ozaki install problem for 3.1 verson Liger Chen 1 1423 2006/11/10 18:26 by Liger Chen Does B-Bop do DOS? Vasilii Artyukhov 2 1356 2006/11/09 22:04 by Vasilii Artyukhov the molecular orbital Xinyuan Zhang 1 1839 2006/11/09 11:15 by T.Ozaki DOS of hcp Gd metal Dr. Xubo Liu 0 2108 2006/11/06 03:34 by Dr. Xubo Liu Magnetic moment in cubic SrRuO3 JessK 3 3999 2006/11/05 00:05 by T.Ozaki Memory Usage Kevin 2 1720 2006/11/04 06:41 by JessK non convergence calculation problem! sabri 1 2040 2006/11/04 02:12 by T.Ozaki OpenMX Ver.3.1 available T.Ozaki 0 1303 2006/11/04 01:48 by T.Ozaki Velocities in MD Pavel 1 1279 2006/11/04 01:28 by T.Ozaki DosMain question. Liger Chen 1 1526 2006/11/04 01:26 by T.Ozaki error while testing Methane.dat Kevin 2 1668 2006/11/03 20:40 by Kevin Polarization in BaTiO3 jessK 1 2813 2006/11/01 10:15 by T.Ozaki LDA+U energy jessK 2 1768 2006/10/18 23:06 by jessK runtest problem in opteron h. Jeong 1 1470 2006/10/12 23:56 by T.Ozaki is it possible for plus diffuse orbital ? Liger Chen 1 1607 2006/10/12 23:01 by T.Ozaki Binding energy calculation K. Bart 1 2347 2006/10/12 22:52 by T.Ozaki error message ...p4_error: interrupt SIGSEGV: 11.. Liger Chen 1 7109 2006/10/12 22:36 by T.Ozaki Transition state search on OpenMX Dung Tien 2 1760 2006/10/04 11:10 by Dung Tien STM image Pavel 1 1427 2006/10/03 23:23 by T.Ozaki Segmentation Fault for openMX MPI version 3.0 KC 4 2251 2006/09/29 14:31 by T.Ozaki Dr. Hyuk Soon Choi 2 1717 2006/09/29 09:31 by Hyuk Soon Choi scf converge problem Liger Chen 2 1989 2006/09/26 16:01 by Liger Chen Hard to converge for geometric optimizer. Xinyuan Zhang 7 880 2006/09/21 16:56 by Xinyuan what is the meaning of the error warning ? Liger Cheb 3 3670 2006/09/20 14:56 by Liger Chen Calculation of Work Function with Yukihiro Okuno 1 2405 2006/09/19 10:53 by T.Ozaki B-BOP Xinyuan Zhang 1 1668 2006/09/19 10:41 by T.Ozaki Help with NVT Si Bulk Simulation Ravi M 2 1819 2006/08/25 12:51 by Ravi M Miss christine 1 1383 2006/08/18 12:58 by T.Ozaki memory issues jessK 1 1472 2006/08/11 09:10 by T.Ozaki A unknown problem Xinyuan Zhang 1 1480 2006/08/11 09:02 by T.Ozaki Tetrahedron method applicability Vasilii Artyukhov 1 1746 2006/08/11 09:00 by T.Ozaki A question about basis set Peter Winey 2 2034 2006/07/10 23:49 by Peter Winey Forces and symmetry Peter Winey 2 1901 2006/07/10 23:28 by Peter Winey Database (2006) of PAO and VPS available T.Ozaki 2 1738 2006/06/30 23:54 by Peter Winey Installation - undefined reference Jan 1 2048 2006/06/27 23:11 by Jan How to fix the fault of running large-scale system Gn. Plott 1 1539 2006/06/16 11:32 by T.Ozaki magnetic moment jessK 3 1727 2006/06/14 11:30 by T.Ozaki adpack1.8: first deriv. discont. of excited states M. Gusso 1 1631 2006/06/13 22:10 by T.Ozaki adpack1.8: high grid.xmax parameter M. Gusso 1 1667 2006/06/13 22:02 by T.Ozaki Band, Cluster, and DC ? F Li 1 1566 2006/06/13 21:50 by T.Ozaki

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