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List of Threads Topics Author Replies Views Last Modified About euler angle Liu Jie 0 971 2020/12/16 22:28 by Liu Jie How to relate the sequence for the orbital to atomic orbitals Riemann Dearakhshan 0 1032 2020/12/16 03:05 by Riemann Dearakhshan In the ACE Model:What are the criteria for setting the start values？ Zhenzhen Luo 1 1226 2020/12/14 19:39 by Naoya Yamaguchi Label d-orbitals in PDOS Lovleen Kaur 3 1383 2020/12/14 14:19 by Lovleen Kaur Filename.dden.cube file Riemann Dearakhshan 1 1111 2020/12/14 13:40 by Naoya Yamaguchi Parameter about Symmetry Liu Jie 0 1134 2020/12/14 11:45 by Liu Jie scf.kgrid and scf.cutoff yeganeh nasr 0 1098 2020/12/13 18:53 by yeganeh nasr Question about the sum of PDOS Liu Jie 2 1294 2020/12/12 18:31 by Liu Jie Difference in the energy value of single Al atom calculated by different method. Lovleen Kaur 1 957 2020/12/11 20:14 by Lovleen Kaur Wrong calculation of chemical potential in some cases Seungjin Kang 1 1314 2020/12/10 15:42 by Naoya Yamaguchi OpenMX3.9 installation error -ubuntu 20.04 server Mangesh Diware 2 1329 2020/12/02 11:28 by Mangesh Diware Born effective charge reza 2 1132 2020/11/26 03:15 by reza Phononic spectra Riemann Dearakhshan 1 1054 2020/11/26 01:50 by Naoya Yamaguchi Negative scaling factor of spin-orbit coupling Hyeon-Jong Park 0 1035 2020/11/20 19:28 by Hyeon-Jong Park Is it possible to use hybrid functional HSE06 in OpenMX? Lovleen Kaur 0 1331 2020/11/20 15:44 by Lovleen Kaur memory consumption of jx processor Ruiwen Xie 1 1069 2020/11/20 04:30 by Ruiwen Xie Spin direction in non-collinear DFT calculation Hyeon-Jong Park 0 1220 2020/11/19 11:05 by Hyeon-Jong Park Z2FH Riemann Dearakhshan 11 1336 2020/11/18 18:10 by Hikaru Sawahata tensile and compressive strains HOI 2 1023 2020/11/13 14:36 by T. Ozaki qustion over second variational method Liu Jie 4 1152 2020/11/13 13:45 by T. Ozaki Meaning of FNAN[Gc_AN] hou 4 1270 2020/11/13 09:19 by hou SiC + buffer layer 2x2 unfolding error Malone 7 1320 2020/11/11 07:01 by Malone Ionic contribution of sawtooth potential for electric fields to force on atoms Naoya Yamaguchi 0 1375 2020/11/03 04:49 by Naoya Yamaguchi Test issues Gilad Gani 6 1077 2020/11/02 19:36 by Naoya Yamaguchi determination of magnetic moment by charge analysis reza 2 1030 2020/11/02 15:22 by reza Atom out of cell during geometry optimization Han 1 990 2020/11/02 13:49 by T. Ozaki OpenMX3.9 installation error Gilad Gani 9 2656 2020/11/01 18:56 by Gilad Gani BLACS WARNING Husnan 1 1088 2020/10/31 13:10 by Naoya Yamaguchi optical conductivity and dielectric function in ver. 3.9 reza 2 1137 2020/10/31 03:45 by reza Installing OpenMX-3.9 on supercomputer Riemann Dearakhshan 2 1569 2020/10/30 04:47 by Riemann Dearakhshan Macroscopic polarization calculation by Berry's phase HOI 1 1006 2020/10/29 01:00 by Naoya Yamaguchi Install OpenMX with GCC 10 Naoya Yamaguchi 1 2078 2020/10/27 14:02 by Naoya Yamaguchi Structure of parallelization in OpenMX Asako Terasawa 2 918 2020/10/26 18:00 by Asako Terasawa Geometry optimization convergence with O(N) methods Mauro Sgroi 3 1181 2020/10/23 17:04 by Mauro Sgroi About input files for periodic system under zero bias Lei 0 1203 2020/10/22 19:51 by Lei MD energy drift using DC-LNO method Kelvin 6 1270 2020/10/22 16:09 by Mauro Sgroi Calculation of electrochemical potential of an electrode in contact with a liquid Mauro Sgroi 2 1049 2020/10/22 15:51 by Mauro Sgroi scf convergence problem in soc calculation reza 4 1308 2020/10/21 20:26 by reza optimization problem reza 2 1099 2020/10/21 20:24 by reza Melting temperature Artem Pulkin 1 1058 2020/10/21 17:01 by T. Ozaki About Zeeman terms Liu Jie 1 987 2020/10/21 16:42 by T. Ozaki Can we obtain the orbital decomposition of exchange coupling parameter Yi Ding 2 1048 2020/10/21 16:36 by T. Ozaki Spin orbit coupling Hamiltonian of isolated atoms Chong Wang 8 1508 2020/10/21 01:01 by T. Ozaki Segmentation fault with version 3.9.2 Mauro Sgroi 2 1568 2020/10/14 16:45 by Mauro Sgroi Unfolding cannot assign atoms in supercell-slab calculations Eike F. Schwier 20 1952 2020/10/12 17:26 by Naoya Yamaguchi Error when Installing OpenMX 3.9 Han 3 1985 2020/10/10 02:28 by Naoya Yamaguchi Clarification on ESM Mauro Sgroi 10 1516 2020/10/08 17:52 by Mauro Sgroi Polarization calculation Sergey 11 1971 2020/10/08 02:46 by Naoya Yamaguchi Error of test calculation and automatic running test Hase Tsubasa 1 4962 2020/10/06 13:39 by Naoya Yamaguchi Problem with md2axsf Mauro Sgroi 5 1086 2020/10/03 02:23 by Mauro Sgroi

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