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List of Threads Topics Author Replies Views Last Modified Compilation Error: openmx 3.9 Renato 2 1481 2021/03/04 11:47 by Renato installatin openmx3.9 with intel-fortran compilers mani 10 2114 2021/03/02 23:07 by mehdi Negative charge Nd ions within DFT+U calculation Aleksey 1 1405 2021/02/19 15:00 by Jhon W. Gonzalez NEB: how to decide the MD.Opt.criterion value Borong 6 1414 2021/02/05 10:27 by Borong No rule to make target `Cluster_DFT.c', needed by `Cluster_DFT.o'. Stop. Riemann Dearakhshan 1 1031 2020/12/31 18:56 by Naoya Yamaguchi STM Simulation doesn't work when solver is Cluster Kelvin 1 1124 2020/12/28 02:42 by Naoya Yamaguchi How to analyze Orbital magnetic Moment Chen Yaqing 0 1210 2020/12/27 20:58 by Chen Yaqing determination of Exchange coupling parameter reza 4 1510 2020/12/22 07:14 by reza About euler angle Liu Jie 0 1040 2020/12/16 22:28 by Liu Jie How to relate the sequence for the orbital to atomic orbitals Riemann Dearakhshan 0 1116 2020/12/16 03:05 by Riemann Dearakhshan In the ACE Model:What are the criteria for setting the start values？ Zhenzhen Luo 1 1340 2020/12/14 19:39 by Naoya Yamaguchi Label d-orbitals in PDOS Lovleen Kaur 3 1516 2020/12/14 14:19 by Lovleen Kaur Filename.dden.cube file Riemann Dearakhshan 1 1196 2020/12/14 13:40 by Naoya Yamaguchi Parameter about Symmetry Liu Jie 0 1201 2020/12/14 11:45 by Liu Jie scf.kgrid and scf.cutoff yeganeh nasr 0 1186 2020/12/13 18:53 by yeganeh nasr Question about the sum of PDOS Liu Jie 2 1396 2020/12/12 18:31 by Liu Jie Difference in the energy value of single Al atom calculated by different method. Lovleen Kaur 1 1023 2020/12/11 20:14 by Lovleen Kaur Wrong calculation of chemical potential in some cases Seungjin Kang 1 1422 2020/12/10 15:42 by Naoya Yamaguchi OpenMX3.9 installation error -ubuntu 20.04 server Mangesh Diware 2 1419 2020/12/02 11:28 by Mangesh Diware Born effective charge reza 2 1241 2020/11/26 03:15 by reza Phononic spectra Riemann Dearakhshan 1 1118 2020/11/26 01:50 by Naoya Yamaguchi Negative scaling factor of spin-orbit coupling Hyeon-Jong Park 0 1130 2020/11/20 19:28 by Hyeon-Jong Park Is it possible to use hybrid functional HSE06 in OpenMX? Lovleen Kaur 0 1440 2020/11/20 15:44 by Lovleen Kaur memory consumption of jx processor Ruiwen Xie 1 1135 2020/11/20 04:30 by Ruiwen Xie Spin direction in non-collinear DFT calculation Hyeon-Jong Park 0 1306 2020/11/19 11:05 by Hyeon-Jong Park Z2FH Riemann Dearakhshan 11 1446 2020/11/18 18:10 by Hikaru Sawahata tensile and compressive strains HOI 2 1114 2020/11/13 14:36 by T. Ozaki qustion over second variational method Liu Jie 4 1301 2020/11/13 13:45 by T. Ozaki Meaning of FNAN[Gc_AN] hou 4 1345 2020/11/13 09:19 by hou SiC + buffer layer 2x2 unfolding error Malone 7 1427 2020/11/11 07:01 by Malone Ionic contribution of sawtooth potential for electric fields to force on atoms Naoya Yamaguchi 0 1445 2020/11/03 04:49 by Naoya Yamaguchi Test issues Gilad Gani 6 1153 2020/11/02 19:36 by Naoya Yamaguchi determination of magnetic moment by charge analysis reza 2 1115 2020/11/02 15:22 by reza Atom out of cell during geometry optimization Han 1 1058 2020/11/02 13:49 by T. Ozaki OpenMX3.9 installation error Gilad Gani 9 2873 2020/11/01 18:56 by Gilad Gani BLACS WARNING Husnan 1 1167 2020/10/31 13:10 by Naoya Yamaguchi optical conductivity and dielectric function in ver. 3.9 reza 2 1213 2020/10/31 03:45 by reza Installing OpenMX-3.9 on supercomputer Riemann Dearakhshan 2 1656 2020/10/30 04:47 by Riemann Dearakhshan Macroscopic polarization calculation by Berry's phase HOI 1 1076 2020/10/29 01:00 by Naoya Yamaguchi Install OpenMX with GCC 10 Naoya Yamaguchi 1 2230 2020/10/27 14:02 by Naoya Yamaguchi Structure of parallelization in OpenMX Asako Terasawa 2 990 2020/10/26 18:00 by Asako Terasawa Geometry optimization convergence with O(N) methods Mauro Sgroi 3 1280 2020/10/23 17:04 by Mauro Sgroi About input files for periodic system under zero bias Lei 0 1276 2020/10/22 19:51 by Lei MD energy drift using DC-LNO method Kelvin 6 1334 2020/10/22 16:09 by Mauro Sgroi Calculation of electrochemical potential of an electrode in contact with a liquid Mauro Sgroi 2 1127 2020/10/22 15:51 by Mauro Sgroi scf convergence problem in soc calculation reza 4 1405 2020/10/21 20:26 by reza optimization problem reza 2 1210 2020/10/21 20:24 by reza Melting temperature Artem Pulkin 1 1135 2020/10/21 17:01 by T. Ozaki About Zeeman terms Liu Jie 1 1052 2020/10/21 16:42 by T. Ozaki Can we obtain the orbital decomposition of exchange coupling parameter Yi Ding 2 1138 2020/10/21 16:36 by T. Ozaki

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