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Topics Author Replies Views Last Modified
SCF setting about geometry optimization or variable cell optimizationZ25122021/06/01 16:56
by Z
Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FHYubin710242021/05/25 22:52
by Simba
stress tensor and band energyPavel Ondracka15492021/05/25 17:29
by Naoya Yamaguchi
spin spiral calculation not convergemani05662021/05/25 05:53
by mani
Chern numberwlliu77212021/05/24 22:39
by Simba
The meaning of Rn in HS.outMao26672021/05/17 17:14
by Mao
A problem about band generating by gnuplotZ25372021/05/12 21:17
by Z
PAO visulizationXin35142021/05/11 02:43
by Naoya Yamaguchi
ERROR: Lapack routine DSTEQR failedmani610892021/05/03 23:10
by Naoya Yamaguchi
Segmentation faultmani210732021/05/03 10:03
by mani
installatin openmx3.9 errorAdam2414252021/04/23 01:35
by Naoya Yamaguchi
An error : "Num. of grids overlapping with atom" after mpirun openmx3.9Adam16982021/04/17 20:51
by Naoya Yamaguchi
input file for the restart calculationreza97572021/04/15 02:17
by Naoya Yamaguchi
Crys-MnO example from workSergey58352021/04/11 18:42
by Mehdi
about "Automatic running test with large-scale systems" (openmx3.9)Hiromi Hayashi05662021/03/30 17:34
by Hiromi Hayashi
Compilation Error: openmx 3.9 Renato29892021/03/04 11:47
by Renato
installatin openmx3.9 with intel-fortran compilersmani1014532021/03/02 23:07
by mehdi
Negative charge Nd ions within DFT+U calculationAleksey19012021/02/19 15:00
by Jhon W. Gonzalez
NEB: how to decide the MD.Opt.criterion valueBorong68172021/02/05 10:27
by Borong
No rule to make target `Cluster_DFT.c', needed by `Cluster_DFT.o'. Stop.Riemann Dearakhshan16492020/12/31 18:56
by Naoya Yamaguchi
STM Simulation doesn't work when solver is ClusterKelvin16952020/12/28 02:42
by Naoya Yamaguchi
How to analyze Orbital magnetic MomentChen Yaqing06932020/12/27 20:58
by Chen Yaqing
determination of Exchange coupling parameterreza48862020/12/22 07:14
by reza
About euler angleLiu Jie06582020/12/16 22:28
by Liu Jie
How to relate the sequence for the orbital to atomic orbitalsRiemann Dearakhshan06522020/12/16 03:05
by Riemann Dearakhshan
In the ACE Model:What are the criteria for setting the start values?Zhenzhen Luo 17432020/12/14 19:39
by Naoya Yamaguchi
Label d-orbitals in PDOSLovleen Kaur39262020/12/14 14:19
by Lovleen Kaur
Filename.dden.cube fileRiemann Dearakhshan17152020/12/14 13:40
by Naoya Yamaguchi
Parameter about SymmetryLiu Jie06962020/12/14 11:45
by Liu Jie
scf.kgrid and scf.cutoffyeganeh nasr07032020/12/13 18:53
by yeganeh nasr
Question about the sum of PDOSLiu Jie28072020/12/12 18:31
by Liu Jie
Difference in the energy value of single Al atom calculated by different method.Lovleen Kaur16262020/12/11 20:14
by Lovleen Kaur
Wrong calculation of chemical potential in some casesSeungjin Kang18642020/12/10 15:42
by Naoya Yamaguchi
OpenMX3.9 installation error -ubuntu 20.04 serverMangesh Diware29172020/12/02 11:28
by Mangesh Diware
Born effective charge reza27272020/11/26 03:15
by reza
Phononic spectraRiemann Dearakhshan17202020/11/26 01:50
by Naoya Yamaguchi
Negative scaling factor of spin-orbit couplingHyeon-Jong Park06712020/11/20 19:28
by Hyeon-Jong Park
Is it possible to use hybrid functional HSE06 in OpenMX? Lovleen Kaur08042020/11/20 15:44
by Lovleen Kaur
memory consumption of jx processorRuiwen Xie17002020/11/20 04:30
by Ruiwen Xie
Spin direction in non-collinear DFT calculationHyeon-Jong Park08022020/11/19 11:05
by Hyeon-Jong Park
Z2FH Riemann Dearakhshan118812020/11/18 18:10
by Hikaru Sawahata
tensile and compressive strainsHOI27162020/11/13 14:36
by T. Ozaki
qustion over second variational methodLiu Jie47522020/11/13 13:45
by T. Ozaki
Meaning of FNAN[Gc_AN] hou47492020/11/13 09:19
by hou
SiC + buffer layer 2x2 unfolding errorMalone78532020/11/11 07:01
by Malone
Ionic contribution of sawtooth potential for electric fields to force on atomsNaoya Yamaguchi010232020/11/03 04:49
by Naoya Yamaguchi
Test issuesGilad Gani66942020/11/02 19:36
by Naoya Yamaguchi
determination of magnetic moment by charge analysisreza26862020/11/02 15:22
by reza
Atom out of cell during geometry optimizationHan16622020/11/02 13:49
by T. Ozaki
OpenMX3.9 installation errorGilad Gani916742020/11/01 18:56
by Gilad Gani

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