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Topics Author Replies Views Last Modified
Reason for changing the structure after runatefeh02092025/01/19 04:59
by atefeh
Unfolding in openmxMd Aktar Hossain12852025/01/18 17:26
by Naoya Yamaguchi
optical in negative energy rangeDebo Hao62862025/01/07 16:24
by Debo Hao
Mulliken population analysis_overlap matrix in openmxAmina34192024/12/31 21:42
by Naoya Yamaguchi
Installation problem in Ubuntu 24.04.1 LTSMd Aktar Hoosain64082024/12/29 00:42
by Md Aktar Hoosain
MD convergence bilayerLillian83332024/12/17 20:38
by Lillian
Results of Mulliken populations from different of EigenvalueSolver, Band and Cluster.Soichiro Kikuchi133252024/12/14 13:54
by Naoya Yamaguchi
How to enhance the symmetry constraints?shiyc63932024/12/13 20:20
by shiyc
kSpin(GridCalc) example gives incorrect spin textureSoichiro Kikuchi63522024/11/29 01:16
by Soichiro Kikuchi
energy matrix densityCarolina Gómez 02172024/11/28 21:48
by Carolina Gómez
Pseudopotential for Rare earth element, Yb.LINGZHI ZHANG02662024/11/28 11:48
by LINGZHI ZHANG
cross-density of state in energyCarolina Gómez 02492024/11/14 04:25
by Carolina Gómez
OpenMX parallelizationJose12732024/11/13 19:08
by Naoya Yamaguchi
Extract the spin data for input Wannier90Jack Turner13052024/11/12 12:58
by Naoya Yamaguchi
Electric polarization of BiFeO3 (procedure in obtaining net polarization)Amran Yatmeidhy53222024/11/01 21:56
by Naoya Yamaguchi
How to contribute a pseudopotential to the database?Malone02352024/10/30 00:01
by Malone
Memory allocation and optimal input settings when running calculations for large systemsBeniam12482024/10/29 23:42
by Beniam
Make error OpenMX3.9.9 on Intel(R) Xeon(R) Silver , have gcc , gfortran, intel-MKLyanyi134152024/10/29 10:37
by yanyi
Is it possible for the "2s" energy level to be higher than "3s" energy level?LZX02512024/10/21 15:05
by LZX
How can I get the orbital information?LZX02502024/10/18 16:01
by LZX
Decoding Connectivity mapAK02452024/10/17 10:53
by AK
How to get total energy from Hamiltonian？LZQ02442024/10/15 17:53
by LZQ
Compile error OpenMX3.9.9 on intel core i5, Debian 12 with gcc , gfortran, intel-MKL Tsutomu Hoshino23202024/10/05 13:58
by Tsutomu Hoshino
Ballistic transport calculationLaura02572024/10/04 16:43
by Laura
error install openmx3.9 ubuntu 20.4atefeh13152024/10/03 17:43
by Tsutomu Hoshino
xas calculationtakahisa ishiyama02582024/10/03 09:41
by takahisa ishiyama
ab initio molecular dynamics simulation for structural stabilityVipin Kumar02612024/09/24 12:07
by Vipin Kumar
Eu Pseudopotential ProblemOndrej Faiman12992024/09/17 09:53
by Hiroyuki Kawai
Installation the GPU version of openmxLZQ13762024/09/17 09:30
by Hiroyuki Kawai
TB2J vs JxOF03852024/09/13 23:10
by OF
How to find the "fermi level"?LZX12762024/09/13 18:55
by Naoya Yamaguchi
How to find the total energy after the structure relaxationKieran32652024/09/13 03:05
by Naoya Yamaguchi
How to extract overlap only?LZX03272024/09/05 13:41
by LZX
[BUG REPORT] NEB Image Script Error: Invalid Zero Coordinates with SCF.restart EnabledKylin02462024/09/04 15:09
by Kylin
Why the Dirac point of pristine monolayer graphene is above the Fermi levelKieran04062024/09/01 00:38
by Kieran
Question about reading openmx.sccfoutLZX12582024/08/30 15:01
by Naoya Yamaguchi
Band and magnetism of YIG with 80 atoms completely wrongLZQ22812024/08/20 09:31
by LZQ
OpenMX 3.9 Installation on an AlmaLinux 8.7 system with Intel oneAPI 2024.2Shunichiro Ito2110672024/08/19 09:49
by Shunichiro Ito
Spin Spiral CalculationsZsolt02482024/07/30 22:02
by Zsolt
Estimation of memory usage and time consuming for one SCF loop.ZHANG LINGZHI02482024/07/29 19:26
by ZHANG LINGZHI
could read old density matrix data and continue scf as the DM.UseSaveDM inside siesta?berlin23852024/07/29 04:04
by Ripeng Luo
The polarization of semi-metallic systemanonym22802024/07/18 10:58
by anonym
Loss of symmetru with Hubbard UTimon Mosko02502024/07/17 23:44
by Timon Mosko
BSSE calculationAmina23032024/07/16 16:59
by Amina
Band unfolding: restart?Antonio Crepaldi02482024/07/16 16:04
by Antonio Crepaldi
Installation error of OpenMX 3.9 on MacA. Terasawa13902024/07/11 17:05
by T. Ozaki
Inquiry on External Electric Field Capabilities in OpenMXYang Zhong13882024/07/11 16:57
by T. Ozaki
Question for Sparse Calculation (position operator)Angus Hsu13352024/07/11 16:45
by T. Ozaki
Error while compiling openmx 3.9Zhang Ting13532024/07/09 10:44
by A. Terasawa
Band unfolding with rotated structuresAntonio Crepaldi03062024/06/21 00:20
by Antonio Crepaldi

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