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List of Threads |
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Topics |
Author |
Replies |
Views |
Last Modified |
 | How to use Mulliken charging data? | dena | 2 | 879 | 2025/02/09 02:14
by dena |
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| Glycine optimization | dena | 8 | 937 | 2025/02/07 14:44
by dena |
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| Calculation of XPS absolute BE on surface slab | Harry | 4 | 976 | 2025/02/06 17:58
by Harry |
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| Problem in optimizing the absorption | atefeh | 8 | 969 | 2025/02/03 16:48
by atefeh |
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| How to use?؛Automatic determination of the cell size؛ | dena | 2 | 860 | 2025/02/03 15:39
by dena |
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| Clarification on PAO Basis Suffixes, Range of Basis Set Choices, and Recommendations for Magnetic Ex | shiyc | 1 | 948 | 2025/01/30 21:39
by T. Ozaki |
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| Unreasonable exchange coupling parameters (Jij) for bcc Fe with increasing Kgrids obtained by jx | Guangzong Xing | 2 | 972 | 2025/01/30 21:27
by T. Ozaki |
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| Setting time period in Nose-Hoover thermostat method during MD | Vipin Kumar | 1 | 338 | 2025/01/30 21:24
by T. Ozaki |
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| Openmx3.9 installation error with intel oneapi 2025 version | SANTU BAIDYA | 2 | 1086 | 2025/01/30 15:05
by SANTU BAIDYA |
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| Problem in installation openmx 3.9 | EOM HUIYONG | 2 | 542 | 2025/01/29 20:04
by SANTU BAIDYA |
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| MPI problem | Md Aktar Hossain | 7 | 857 | 2025/01/23 17:34
by Md Aktar Hossain |
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| Can calculations in OpenMX be performed in the water phase? | atefeh | 0 | 265 | 2025/01/19 05:01
by atefeh |
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| Reason for changing the structure after run | atefeh | 0 | 292 | 2025/01/19 04:59
by atefeh |
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| Unfolding in openmx | Md Aktar Hossain | 1 | 394 | 2025/01/18 17:26
by Naoya Yamaguchi |
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| optical in negative energy range | Debo Hao | 6 | 390 | 2025/01/07 16:24
by Debo Hao |
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| Mulliken population analysis_overlap matrix in openmx | Amina | 3 | 653 | 2024/12/31 21:42
by Naoya Yamaguchi |
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| Installation problem in Ubuntu 24.04.1 LTS | Md Aktar Hoosain | 6 | 596 | 2024/12/29 00:42
by Md Aktar Hoosain |
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| MD convergence bilayer | Lillian | 8 | 483 | 2024/12/17 20:38
by Lillian |
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| Results of Mulliken populations from different of EigenvalueSolver, Band and Cluster. | Soichiro Kikuchi | 13 | 470 | 2024/12/14 13:54
by Naoya Yamaguchi |
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| How to enhance the symmetry constraints? | shiyc | 6 | 680 | 2024/12/13 20:20
by shiyc |
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| kSpin(GridCalc) example gives incorrect spin texture | Soichiro Kikuchi | 6 | 471 | 2024/11/29 01:16
by Soichiro Kikuchi |
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| energy matrix density | Carolina Gómez | 0 | 302 | 2024/11/28 21:48
by Carolina Gómez |
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| Pseudopotential for Rare earth element, Yb. | LINGZHI ZHANG | 0 | 376 | 2024/11/28 11:48
by LINGZHI ZHANG |
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| cross-density of state in energy | Carolina Gómez | 0 | 353 | 2024/11/14 04:25
by Carolina Gómez |
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| OpenMX parallelization | Jose | 1 | 382 | 2024/11/13 19:08
by Naoya Yamaguchi |
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| Extract the spin data for input Wannier90 | Jack Turner | 1 | 418 | 2024/11/12 12:58
by Naoya Yamaguchi |
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| Electric polarization of BiFeO3 (procedure in obtaining net polarization) | Amran Yatmeidhy | 5 | 442 | 2024/11/01 21:56
by Naoya Yamaguchi |
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| How to contribute a pseudopotential to the database? | Malone | 0 | 325 | 2024/10/30 00:01
by Malone |
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| Memory allocation and optimal input settings when running calculations for large systems | Beniam | 1 | 340 | 2024/10/29 23:42
by Beniam |
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| Make error OpenMX3.9.9 on Intel(R) Xeon(R) Silver , have gcc , gfortran, intel-MKL | yanyi | 13 | 609 | 2024/10/29 10:37
by yanyi |
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| Is it possible for the "2s" energy level to be higher than "3s" energy level? | LZX | 0 | 385 | 2024/10/21 15:05
by LZX |
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| How can I get the orbital information? | LZX | 0 | 351 | 2024/10/18 16:01
by LZX |
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| Decoding Connectivity map | AK | 0 | 331 | 2024/10/17 10:53
by AK |
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| How to get total energy from Hamiltonian？ | LZQ | 0 | 338 | 2024/10/15 17:53
by LZQ |
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| Compile error OpenMX3.9.9 on intel core i5, Debian 12 with gcc , gfortran, intel-MKL | Tsutomu Hoshino | 2 | 465 | 2024/10/05 13:58
by Tsutomu Hoshino |
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| Ballistic transport calculation | Laura | 0 | 360 | 2024/10/04 16:43
by Laura |
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| error install openmx3.9 ubuntu 20.4 | atefeh | 1 | 424 | 2024/10/03 17:43
by Tsutomu Hoshino |
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| xas calculation | takahisa ishiyama | 0 | 360 | 2024/10/03 09:41
by takahisa ishiyama |
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| ab initio molecular dynamics simulation for structural stability | Vipin Kumar | 0 | 370 | 2024/09/24 12:07
by Vipin Kumar |
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| Eu Pseudopotential Problem | Ondrej Faiman | 1 | 422 | 2024/09/17 09:53
by Hiroyuki Kawai |
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| Installation the GPU version of openmx | LZQ | 1 | 499 | 2024/09/17 09:30
by Hiroyuki Kawai |
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| TB2J vs Jx | OF | 0 | 542 | 2024/09/13 23:10
by OF |
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| How to find the "fermi level"? | LZX | 1 | 405 | 2024/09/13 18:55
by Naoya Yamaguchi |
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| How to find the total energy after the structure relaxation | Kieran | 3 | 380 | 2024/09/13 03:05
by Naoya Yamaguchi |
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 | How to extract overlap only? | LZX | 0 | 450 | 2024/09/05 13:41
by LZX |
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| [BUG REPORT] NEB Image Script Error: Invalid Zero Coordinates with SCF.restart Enabled | Kylin | 0 | 347 | 2024/09/04 15:09
by Kylin |
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| Why the Dirac point of pristine monolayer graphene is above the Fermi level | Kieran | 0 | 519 | 2024/09/01 00:38
by Kieran |
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| Question about reading openmx.sccfout | LZX | 1 | 359 | 2024/08/30 15:01
by Naoya Yamaguchi |
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| Band and magnetism of YIG with 80 atoms completely wrong | LZQ | 2 | 375 | 2024/08/20 09:31
by LZQ |
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| OpenMX 3.9 Installation on an AlmaLinux 8.7 system with Intel oneAPI 2024.2 | Shunichiro Ito | 21 | 1627 | 2024/08/19 09:49
by Shunichiro Ito |
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