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Topics Author Replies Views Last Modified
convergent problem during optimization with applying electric fieldTao04402023/11/20 16:58
by Tao
the orbital format in the HS.out file(the basis of KS element in matrix)LinTzuChing44382023/11/19 13:10
by LinTzuChing
About doping and electric fieldBudi03562023/11/16 17:41
by Budi
How to obtain PAO files generated with LDA.Hongwei Wang03462023/11/14 23:10
by Hongwei Wang
Smaller magnetic moments compared to VASPRiyajul Islam05342023/11/09 18:19
by Riyajul Islam
preparation of jx.config from scratchRiyajul Islam25312023/11/09 17:58
by Riyajul Islam
(FIXED) ERROR, key=geoopt.restart value=logicalkylin24972023/11/09 11:09
by T. Ozaki
OpenMX build failed in AMD 7950x Ubuntu 22.04 with linking AMD aocl-gccchrinide14522023/11/05 14:24
by Naoya Yamaguchi
Charged Defects Formation Energy CorrectionMarc Tunica25872023/11/02 21:54
by Marc
2D line curve of Berry Curvature along k path in FBZArifia Pratiwi N.65182023/11/03 01:24
by Arifia Pratiwi N.
How to compile OpenMX on Cray programming EnvironmentPeter34952023/10/30 21:54
by T. Ozaki
Different Electric PolarizationElla106382023/10/30 21:21
by Naoya Yamaguchi
Error: Incorrect atoms position in the restart dat filekylin14142023/10/27 13:39
by T. Ozaki
Pseudopotential Gd  MissingZuxin Fu14152023/10/27 12:05
by T. Ozaki
MD.TempControl questionPavel Ondracka14262023/10/27 12:02
by T. Ozaki
Metallic nanotube Amina24612023/10/15 01:46
by Amina
projected density of statesmaedeh14922023/10/12 01:01
by Yung-Ting Lee
The 4th OpenMX developer's meetingT. Ozaki04872023/10/11 21:36
by T. Ozaki
error in band unfolding of 2D Roozbeh Anvari35382023/10/06 12:58
by Naoya Yamaguchi
Nanotube_Band structure_DOSAmina04532023/10/04 15:48
by Amina
Geometry optimization keeping symmetryH.Ueda17132023/09/28 21:38
by H.Ueda
Convergence issue from kerker_mixing Sam54832023/09/23 01:37
by Sam
Phonon calculationsMehdi Vejdanihemmat1211922023/09/18 16:45
by Arif
differential charge densitywiwik34992023/09/13 22:13
by T. Ozaki
Help with Hamiltonian and Overlap matrices outputsAlexandre Cavalheiro24852023/09/13 12:08
by T. Ozaki
Some questions about electric transport calculationsYe Zhang14772023/09/13 12:05
by T. Ozaki
Why openMX need wannierpierre27882023/09/09 22:10
by Alexandre Cavalheiro
Is OpenMX Ver. 4.0 coming?Wei-xiao Ji25072023/09/08 12:06
by Wei-xiao Ji
Memory issue while XPS calculationCho13932023/09/07 16:11
by T. Ozaki
How to calculate MAE from DFT result in meV/f.u. unit?Arifia Pratiwi N.15282023/09/07 15:29
by T. Ozaki
installation error openMX3.9Cho14542023/09/02 12:36
by Naoya Yamaguchi
How to use the results of unfolding to draw band dispersionYe Zhang44612023/08/24 22:43
by Ye Zhang
Inconsistent forces between rhombohedral and hexagonal unit cellsHiroaki Tanaka24292023/08/22 15:05
by Hiroaki Tanaka
How to calculate  Dzyaloshinskii-Moriya interaction using OpenMX?YSW04392023/08/09 17:12
by YSW
Shifted position on NEB Ella04182023/08/02 09:23
by Ella
Problem with runtestCDDFM. Hiraishi46202023/07/12 10:22
by M. Hiraishi
How to generate transitional vector from the lattice constant? Wei Li14082023/07/08 13:19
by Naoya Yamaguchi
Polarizability and electron/hole effective mass calculation using OpenMXVipin Kumar04982023/06/29 10:17
by Vipin Kumar
rashba maedeh04612023/06/06 17:26
by maedeh
Second variational method and effective screening mediumKirou Sankaran04552023/06/02 22:58
by Kirou Sankaran
Calculation of the electronegativity of a periodic systemMasanobu Miyata45422023/05/31 17:37
by Masanobu Miyata
Importance of scf.fixed.grid in phonon calculationsMasanobu Miyata26042023/05/30 14:39
by Masanobu Miyata
Inverse Matrix of the HamiltonianKieran25502023/05/24 01:37
by Kieran
How does openMX decide the number of eigenvalues on a Kpoint (number of bands) and valance bandsTao Zhang35442023/05/18 17:44
by Tao Zhang
cation molecule interactionYong-Hong Zhao14692023/05/18 08:25
by T. Ozaki
New paperMehdi Vejdanihemmat17342023/05/18 08:19
by T. Ozaki
Questions on optB88-vdW correctionsXinlu Li17142023/05/18 08:18
by T. Ozaki
Hopping zero in Kohn Sham HamiltonianRik15592023/05/18 08:16
by T. Ozaki
how to simulate the spin disorderd materialszhou chao14512023/05/18 08:12
by T. Ozaki
Basis SetsZiba Torkashvand27202023/05/17 20:43
by Ziba Torkashvand

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