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List of Threads |
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Topics |
Author |
Replies |
Views |
Last Modified |
 | From Administrator | Taisuke Ozaki | 0 | 1347 | 2021/04/07 21:20 by Taisuke Ozaki |
 | Problem with Pseudopotential Creation for F Atom containing 1s orbital in ADPACK | Enomoto | 4 | 38 | 2025/02/10 08:58 by Enomoto |
 | How to use Mulliken charging data? | dena | 2 | 18 | 2025/02/09 02:14 by dena |
 | Glycine optimization | dena | 8 | 60 | 2025/02/07 14:44 by dena |
 | Calculation of XPS absolute BE on surface slab | Harry | 4 | 59 | 2025/02/06 17:58 by Harry |
 | OpenMX4 | Kelvin A | 2 | 314 | 2025/02/04 15:15 by W. X. Ji |
 | Problem in optimizing the absorption | atefeh | 8 | 89 | 2025/02/03 16:48 by atefeh |
 | How to use?؛Automatic determination of the cell size؛ | dena | 2 | 28 | 2025/02/03 15:39 by dena |
 | Clarification on PAO Basis Suffixes, Range of Basis Set Choices, and Recommendations for Magnetic Ex | shiyc | 1 | 74 | 2025/01/30 21:39 by T. Ozaki |
 | Unreasonable exchange coupling parameters (Jij) for bcc Fe with increasing Kgrids obtained by jx | Guangzong Xing | 2 | 38 | 2025/01/30 21:27 by T. Ozaki |
 | Setting time period in Nose-Hoover thermostat method during MD | Vipin Kumar | 1 | 26 | 2025/01/30 21:24 by T. Ozaki |
 | Openmx3.9 installation error with intel oneapi 2025 version | SANTU BAIDYA | 2 | 23 | 2025/01/30 15:05 by SANTU BAIDYA |
 | Problem in installation openmx 3.9 | EOM HUIYONG | 2 | 29 | 2025/01/29 20:04 by SANTU BAIDYA |
 | MPI problem | Md Aktar Hossain | 7 | 90 | 2025/01/23 17:34 by Md Aktar Hossain |
 | Can calculations in OpenMX be performed in the water phase? | atefeh | 0 | 31 | 2025/01/19 05:01 by atefeh |
 | Reason for changing the structure after run | atefeh | 0 | 24 | 2025/01/19 04:59 by atefeh |
 | Unfolding in openmx | Md Aktar Hossain | 1 | 69 | 2025/01/18 17:26 by Naoya Yamaguchi |
 | optical in negative energy range | Debo Hao | 6 | 106 | 2025/01/07 16:24 by Debo Hao |
 | Mulliken population analysis_overlap matrix in openmx | Amina | 3 | 117 | 2024/12/31 21:42 by Naoya Yamaguchi |
 | Installation problem in Ubuntu 24.04.1 LTS | Md Aktar Hoosain | 6 | 105 | 2024/12/29 00:42 by Md Aktar Hoosain |
 | MD convergence bilayer | Lillian | 8 | 126 | 2024/12/17 20:38 by Lillian |
 | Results of Mulliken populations from different of EigenvalueSolver, Band and Cluster. | Soichiro Kikuchi | 13 | 139 | 2024/12/14 13:54 by Naoya Yamaguchi |
 | How to enhance the symmetry constraints? | shiyc | 6 | 120 | 2024/12/13 20:20 by shiyc |
 | kSpin(GridCalc) example gives incorrect spin texture | Soichiro Kikuchi | 6 | 148 | 2024/11/29 01:16 by Soichiro Kikuchi |
 | energy matrix density | Carolina Gómez | 0 | 60 | 2024/11/28 21:48 by Carolina Gómez |
 | Pseudopotential for Rare earth element, Yb. | LINGZHI ZHANG | 0 | 80 | 2024/11/28 11:48 by LINGZHI ZHANG |
 | cross-density of state in energy | Carolina Gómez | 0 | 88 | 2024/11/14 04:25 by Carolina Gómez |
 | OpenMX parallelization | Jose | 1 | 106 | 2024/11/13 19:08 by Naoya Yamaguchi |
 | Extract the spin data for input Wannier90 | Jack Turner | 1 | 108 | 2024/11/12 12:58 by Naoya Yamaguchi |
 | Electric polarization of BiFeO3 (procedure in obtaining net polarization) | Amran Yatmeidhy | 5 | 134 | 2024/11/01 21:56 by Naoya Yamaguchi |
 | How to contribute a pseudopotential to the database? | Malone | 0 | 83 | 2024/10/30 00:01 by Malone |
 | Memory allocation and optimal input settings when running calculations for large systems | Beniam | 1 | 90 | 2024/10/29 23:42 by Beniam |
 | Make error OpenMX3.9.9 on Intel(R) Xeon(R) Silver , have gcc , gfortran, intel-MKL | yanyi | 13 | 192 | 2024/10/29 10:37 by yanyi |
 | Is it possible for the "2s" energy level to be higher than "3s" energy level? | LZX | 0 | 79 | 2024/10/21 15:05 by LZX |
 | How can I get the orbital information? | LZX | 0 | 91 | 2024/10/18 16:01 by LZX |
 | Decoding Connectivity map | AK | 0 | 88 | 2024/10/17 10:53 by AK |
 | How to get total energy from Hamiltonian? | LZQ | 0 | 102 | 2024/10/15 17:53 by LZQ |
 | Compile error OpenMX3.9.9 on intel core i5, Debian 12 with gcc , gfortran, intel-MKL | Tsutomu Hoshino | 2 | 123 | 2024/10/05 13:58 by Tsutomu Hoshino |
 | Ballistic transport calculation | Laura | 0 | 96 | 2024/10/04 16:43 by Laura |
 | error install openmx3.9 ubuntu 20.4 | atefeh | 1 | 167 | 2024/10/03 17:43 by Tsutomu Hoshino |
 | xas calculation | takahisa ishiyama | 0 | 98 | 2024/10/03 09:41 by takahisa ishiyama |
 | ab initio molecular dynamics simulation for structural stability | Vipin Kumar | 0 | 104 | 2024/09/24 12:07 by Vipin Kumar |
 | Eu Pseudopotential Problem | Ondrej Faiman | 1 | 143 | 2024/09/17 09:53 by Hiroyuki Kawai |
 | Installation the GPU version of openmx | LZQ | 1 | 184 | 2024/09/17 09:30 by Hiroyuki Kawai |
 | TB2J vs Jx | OF | 0 | 145 | 2024/09/13 23:10 by OF |
 | How to find the "fermi level"? | LZX | 1 | 106 | 2024/09/13 18:55 by Naoya Yamaguchi |
 | How to find the total energy after the structure relaxation | Kieran | 3 | 109 | 2024/09/13 03:05 by Naoya Yamaguchi |
 | How to extract overlap only? | LZX | 0 | 118 | 2024/09/05 13:41 by LZX |
 | [BUG REPORT] NEB Image Script Error: Invalid Zero Coordinates with SCF.restart Enabled | Kylin | 0 | 92 | 2024/09/04 15:09 by Kylin |
 | Why the Dirac point of pristine monolayer graphene is above the Fermi level | Kieran | 0 | 192 | 2024/09/01 00:38 by Kieran |