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Topics Author Replies Views Last Modified
basic question about DFT-NEGFRK16562021/07/20 11:00
by T. Ozaki
Charge density distribution from the bottom conduction band and top valence bandZ56422021/07/20 10:51
by T. Ozaki
Absolute core electron binding energies with surface slabPavel Ondracka198782021/07/12 23:01
by Pavel Ondracka
Kgird dependence of HS.out valuePES217i36112021/07/02 09:10
by T. Ozaki
Mass of Heat Bath for Nose-Hoover thermostatMauro Sgroi314242021/06/25 16:52
by Lovleen Kaur
Memory problem in supercomputersNinomiya1011482021/06/19 20:55
by Ninomiya
My Workstation restart just when the calculation start runing L.Bechohra26062021/06/17 04:37
by L.Bechohra
kSpin Error: No Bands are FoundSimba166972021/06/15 01:07
by Naoya Yamaguchi
Wrong band structure of BaSnO3 from OpenMXZuzhang Lin510982021/06/13 22:16
by T. Ozaki
Unit of x-axis (k-points) in BANDDAT1 file?Simba55802021/06/13 18:59
by Naoya Yamaguchi
How to Resume the calculations after it crashedSimba35392021/06/13 03:59
by Naoya Yamaguchi
Different Z2 Invariants with and without Band.dispersion 'on'Simba46472021/06/09 22:48
by T. Ozaki
Non-Integer Chern Number (CN)?Simba67532021/06/04 14:21
by Naoya Yamaguchi
SCF setting about geometry optimization or variable cell optimizationZ25872021/06/01 16:56
by Z
Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FHYubin711942021/05/25 22:52
by Simba
stress tensor and band energyPavel Ondracka16192021/05/25 17:29
by Naoya Yamaguchi
spin spiral calculation not convergemani06422021/05/25 05:53
by mani
Chern numberwlliu78032021/05/24 22:39
by Simba
The meaning of Rn in HS.outMao27602021/05/17 17:14
by Mao
A problem about band generating by gnuplotZ26212021/05/12 21:17
by Z
PAO visulizationXin35852021/05/11 02:43
by Naoya Yamaguchi
ERROR: Lapack routine DSTEQR failedmani613892021/05/03 23:10
by Naoya Yamaguchi
Segmentation faultmani213212021/05/03 10:03
by mani
installatin openmx3.9 errorAdam2416112021/04/23 01:35
by Naoya Yamaguchi
An error : "Num. of grids overlapping with atom" after mpirun openmx3.9Adam18332021/04/17 20:51
by Naoya Yamaguchi
input file for the restart calculationreza98522021/04/15 02:17
by Naoya Yamaguchi
Crys-MnO example from workSergey59062021/04/11 18:42
by Mehdi
about "Automatic running test with large-scale systems" (openmx3.9)Hiromi Hayashi06402021/03/30 17:34
by Hiromi Hayashi
Compilation Error: openmx 3.9 Renato211012021/03/04 11:47
by Renato
installatin openmx3.9 with intel-fortran compilersmani1016232021/03/02 23:07
by mehdi
Negative charge Nd ions within DFT+U calculationAleksey110042021/02/19 15:00
by Jhon W. Gonzalez
NEB: how to decide the MD.Opt.criterion valueBorong69342021/02/05 10:27
by Borong
No rule to make target `Cluster_DFT.c', needed by `Cluster_DFT.o'. Stop.Riemann Dearakhshan17092020/12/31 18:56
by Naoya Yamaguchi
STM Simulation doesn't work when solver is ClusterKelvin17742020/12/28 02:42
by Naoya Yamaguchi
How to analyze Orbital magnetic MomentChen Yaqing08222020/12/27 20:58
by Chen Yaqing
determination of Exchange coupling parameterreza49902020/12/22 07:14
by reza
About euler angleLiu Jie07292020/12/16 22:28
by Liu Jie
How to relate the sequence for the orbital to atomic orbitalsRiemann Dearakhshan07502020/12/16 03:05
by Riemann Dearakhshan
In the ACE Model:What are the criteria for setting the start values?Zhenzhen Luo 18542020/12/14 19:39
by Naoya Yamaguchi
Label d-orbitals in PDOSLovleen Kaur310332020/12/14 14:19
by Lovleen Kaur
Filename.dden.cube fileRiemann Dearakhshan18152020/12/14 13:40
by Naoya Yamaguchi
Parameter about SymmetryLiu Jie08012020/12/14 11:45
by Liu Jie
scf.kgrid and scf.cutoffyeganeh nasr07932020/12/13 18:53
by yeganeh nasr
Question about the sum of PDOSLiu Jie29232020/12/12 18:31
by Liu Jie
Difference in the energy value of single Al atom calculated by different method.Lovleen Kaur17052020/12/11 20:14
by Lovleen Kaur
Wrong calculation of chemical potential in some casesSeungjin Kang19682020/12/10 15:42
by Naoya Yamaguchi
OpenMX3.9 installation error -ubuntu 20.04 serverMangesh Diware210162020/12/02 11:28
by Mangesh Diware
Born effective charge reza28202020/11/26 03:15
by reza
Phononic spectraRiemann Dearakhshan17882020/11/26 01:50
by Naoya Yamaguchi
Negative scaling factor of spin-orbit couplingHyeon-Jong Park07562020/11/20 19:28
by Hyeon-Jong Park

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