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Topics Author Replies Views Last Modified
Geometry optimization keeping symmetryH.Ueda11632023/09/28 21:38
by H.Ueda
Convergence issue from kerker_mixing Sam51682023/09/23 01:37
by Sam
Phonon calculationsMehdi Vejdanihemmat122592023/09/18 16:45
by Arif
differential charge densitywiwik31532023/09/13 22:13
by T. Ozaki
Help with Hamiltonian and Overlap matrices outputsAlexandre Cavalheiro21572023/09/13 12:08
by T. Ozaki
Some questions about electric transport calculationsYe Zhang11882023/09/13 12:05
by T. Ozaki
Why openMX need wannierpierre23402023/09/09 22:10
by Alexandre Cavalheiro
Is OpenMX Ver. 4.0 coming?Wei-xiao Ji22402023/09/08 12:06
by Wei-xiao Ji
Memory issue while XPS calculationCho11292023/09/07 16:11
by T. Ozaki
How to calculate MAE from DFT result in meV/f.u. unit?Arifia Pratiwi N.11472023/09/07 15:29
by T. Ozaki
installation error openMX3.9Cho11882023/09/02 12:36
by Naoya Yamaguchi
How to use the results of unfolding to draw band dispersionYe Zhang42052023/08/24 22:43
by Ye Zhang
Inconsistent forces between rhombohedral and hexagonal unit cellsHiroaki Tanaka21472023/08/22 15:05
by Hiroaki Tanaka
How to calculate  Dzyaloshinskii-Moriya interaction using OpenMX?YSW01562023/08/09 17:12
by YSW
Shifted position on NEB Ella01572023/08/02 09:23
by Ella
Problem with runtestCDDFM. Hiraishi42332023/07/12 10:22
by M. Hiraishi
How to generate transitional vector from the lattice constant? Wei Li11522023/07/08 13:19
by Naoya Yamaguchi
Polarizability and electron/hole effective mass calculation using OpenMXVipin Kumar01742023/06/29 10:17
by Vipin Kumar
rashba maedeh02002023/06/06 17:26
by maedeh
Second variational method and effective screening mediumKirou Sankaran01842023/06/02 22:58
by Kirou Sankaran
Calculation of the electronegativity of a periodic systemMasanobu Miyata42092023/05/31 17:37
by Masanobu Miyata
Importance of scf.fixed.grid in phonon calculationsMasanobu Miyata21802023/05/30 14:39
by Masanobu Miyata
Inverse Matrix of the HamiltonianKieran22302023/05/24 01:37
by Kieran
How does openMX decide the number of eigenvalues on a Kpoint (number of bands) and valance bandsTao Zhang32192023/05/18 17:44
by Tao Zhang
cation molecule interactionYong-Hong Zhao12112023/05/18 08:25
by T. Ozaki
New paperMehdi Vejdanihemmat12552023/05/18 08:19
by T. Ozaki
Questions on optB88-vdW correctionsXinlu Li13622023/05/18 08:18
by T. Ozaki
Hopping zero in Kohn Sham HamiltonianRik11872023/05/18 08:16
by T. Ozaki
how to simulate the spin disorderd materialszhou chao11692023/05/18 08:12
by T. Ozaki
Basis SetsZiba Torkashvand22762023/05/17 20:43
by Ziba Torkashvand
Electron Localization FunctionTomoya Naito22212023/05/14 04:25
by Tomoya Naito
Formation energy of charged defects in 2DRoozbeh Anvari22492023/05/13 06:00
by Roozbeh Anvari
Berry Phase (two dimensional system)ghina22002023/05/10 09:29
by ghina
question on the optimization of twisted graphene 3.84°Tao Zhang12052023/05/09 16:10
by Tao Zhang
jx_configImran Khan 22372023/05/09 11:34
by Imran Khan
An error occurred when the fedora linux system installed openmx:In file included from openmx.c:67: oC12052023/04/28 11:47
by Naoya Yamaguchi
Questions on vdW correctionsXinlu Li02062023/04/21 16:20
by Xinlu Li
Too many output of the cube files by mpiLingzhi Zhang22192023/04/14 23:35
by Lingzhi Zhang
Berry CurvatureMitra13802023/04/13 19:37
by Hikaru Sawahata
negative electric fieldmaedeh11822023/04/12 13:37
by T. Ozaki
Direction of magnetic field different from magnetic orderXiaoyu Liu11952023/04/12 13:35
by T. Ozaki
Inconsistency between band structure and DOS of pure and doped caseVipin Kumar12092023/04/12 13:16
by T. Ozaki
Spin splitting with DFT+U methodVipin Kumar12462023/04/12 13:02
by T. Ozaki
DFT+U convergence problemVipin Kumar12732023/04/12 12:53
by T. Ozaki
How to calculate  the bands only near the Fermi level?wxkao12912023/04/12 09:30
by T. Ozaki
The value of "NormRD" in the calculation is "non"Xinliang Huang12882023/04/12 09:22
by T. Ozaki
Error reported in the slab model of the large systemXinliang Huang12592023/04/12 09:19
by T. Ozaki
how to calculate the fermi energymaedeh12802023/04/12 09:15
by T. Ozaki
Error in constraint non-collinear DFT calculationsYi-Feng Zhao32292023/04/07 21:28
by Yi-Feng Zhao
Off-diagonal part of the Kohn-Sham potentialHiroaki Tanaka22412023/03/30 09:41
by Hiroaki Tanaka

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