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From AdministratorTaisuke Ozaki09522021/04/07 21:20
by Taisuke Ozaki
MD.TempControl questionPavel Ondracka072023/09/23 05:11
by Pavel Ondracka
Convergence issue from kerker_mixing Sam5552023/09/23 01:37
by Sam
Metallic nanotube Amina0142023/09/21 04:21
by Amina
Different Electric PolarizationElla71172023/09/19 20:25
by Naoya Yamaguchi
Phonon calculationsMehdi Vejdanihemmat124442023/09/18 16:45
by Arif
differential charge densitywiwik3322023/09/13 22:13
by T. Ozaki
Help with Hamiltonian and Overlap matrices outputsAlexandre Cavalheiro2452023/09/13 12:08
by T. Ozaki
Some questions about electric transport calculationsYe Zhang1352023/09/13 12:05
by T. Ozaki
Why openMX need wannierpierre21602023/09/09 22:10
by Alexandre Cavalheiro
Is OpenMX Ver. 4.0 coming?Wei-xiao Ji2682023/09/08 12:06
by Wei-xiao Ji
Memory issue while XPS calculationCho1312023/09/07 16:11
by T. Ozaki
How to calculate MAE from DFT result in meV/f.u. unit?Arifia Pratiwi N.1332023/09/07 15:29
by T. Ozaki
installation error openMX3.9Cho1492023/09/02 12:36
by Naoya Yamaguchi
How to use the results of unfolding to draw band dispersionYe Zhang4682023/08/24 22:43
by Ye Zhang
Inconsistent forces between rhombohedral and hexagonal unit cellsHiroaki Tanaka2552023/08/22 15:05
by Hiroaki Tanaka
error in band unfolding of 2D Roozbeh Anvari1552023/08/11 16:19
by Naoya Yamaguchi
How to calculate  Dzyaloshinskii-Moriya interaction using OpenMX?YSW0572023/08/09 17:12
by YSW
Shifted position on NEB Ella0652023/08/02 09:23
by Ella
Problem with runtestCDDFM. Hiraishi41112023/07/12 10:22
by M. Hiraishi
How to generate transitional vector from the lattice constant? Wei Li1632023/07/08 13:19
by Naoya Yamaguchi
error in visualize the STM image by WSxM 4.0 Beta 9.3 and WSxM 5.0 Develop 10.2zeinab.mrd33772023/07/07 14:01
by lychee lee
Polarizability and electron/hole effective mass calculation using OpenMXVipin Kumar0702023/06/29 10:17
by Vipin Kumar
rashba maedeh01022023/06/06 17:26
by maedeh
Second variational method and effective screening mediumKirou Sankaran0862023/06/02 22:58
by Kirou Sankaran
Calculation of the electronegativity of a periodic systemMasanobu Miyata41132023/05/31 17:37
by Masanobu Miyata
Importance of scf.fixed.grid in phonon calculationsMasanobu Miyata2892023/05/30 14:39
by Masanobu Miyata
Inverse Matrix of the HamiltonianKieran21172023/05/24 01:37
by Kieran
How does openMX decide the number of eigenvalues on a Kpoint (number of bands) and valance bandsTao Zhang31272023/05/18 17:44
by Tao Zhang
cation molecule interactionYong-Hong Zhao11062023/05/18 08:25
by T. Ozaki
New paperMehdi Vejdanihemmat11622023/05/18 08:19
by T. Ozaki
Questions on optB88-vdW correctionsXinlu Li11272023/05/18 08:18
by T. Ozaki
Hopping zero in Kohn Sham HamiltonianRik11042023/05/18 08:16
by T. Ozaki
how to simulate the spin disorderd materialszhou chao1862023/05/18 08:12
by T. Ozaki
Basis SetsZiba Torkashvand21122023/05/17 20:43
by Ziba Torkashvand
Electron Localization FunctionTomoya Naito21102023/05/14 04:25
by Tomoya Naito
Formation energy of charged defects in 2DRoozbeh Anvari21452023/05/13 06:00
by Roozbeh Anvari
Berry Phase (two dimensional system)ghina21122023/05/10 09:29
by ghina
question on the optimization of twisted graphene 3.84°Tao Zhang11202023/05/09 16:10
by Tao Zhang
jx_configImran Khan 21202023/05/09 11:34
by Imran Khan
An error occurred when the fedora linux system installed openmx:In file included from openmx.c:67: oC1972023/04/28 11:47
by Naoya Yamaguchi
Questions on vdW correctionsXinlu Li01162023/04/21 16:20
by Xinlu Li
Too many output of the cube files by mpiLingzhi Zhang21292023/04/14 23:35
by Lingzhi Zhang
Berry CurvatureMitra11792023/04/13 19:37
by Hikaru Sawahata
negative electric fieldmaedeh11002023/04/12 13:37
by T. Ozaki
Direction of magnetic field different from magnetic orderXiaoyu Liu11042023/04/12 13:35
by T. Ozaki
Inconsistency between band structure and DOS of pure and doped caseVipin Kumar11242023/04/12 13:16
by T. Ozaki
Spin splitting with DFT+U methodVipin Kumar11562023/04/12 13:02
by T. Ozaki
DFT+U convergence problemVipin Kumar11552023/04/12 12:53
by T. Ozaki
How to calculate  the bands only near the Fermi level?wxkao11432023/04/12 09:30
by T. Ozaki

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