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Topics Author Replies Views Last Modified
Compilation advice on 5950x AMD RyzenZsolt17962021/08/15 10:44
by T. Ozaki
bug in patch3.9.4Jhon González36412021/08/15 10:39
by T. Ozaki
orbital order in HS.outRK16382021/08/12 19:40
by Naoya Yamaguchi
Problems with NH MD and multiple continuation runsPavel Ondracka36382021/08/08 06:40
by T. Ozaki
Instability of a function Band_DFT_NonCol in the case of GCCNaoya Yamaguchi15372021/08/07 12:06
by T. Ozaki
Problems with MD restart and rmm-diisvPavel Ondracka35502021/08/04 21:44
by T. Ozaki
Can we calculate only overlap matrix without SCF calculation?RK35312021/08/02 20:22
by Naoya Yamaguchi
Spi-orbit couplingArtem Pulkin18932021/08/01 11:48
by T. Ozaki
Bug in OpenMXArtem Pulkin210022021/08/01 11:11
by T. Ozaki
ScalingSamuel Dechamps17032021/08/01 10:32
by T. Ozaki
Error with gcc v10 +Samuel Dechamps26012021/07/30 12:41
by T. Ozaki
Error occurs when NEB calculation runs Ninomiya77342021/07/21 10:42
by Ninomiya
convegence problems with corehole calculationsPavel Ondračka89542021/07/20 18:41
by T. Ozaki
Temperature fluctations in NVT Nose Hoover MD calculationsLovleen Kaur47052021/07/20 17:27
by Lovleen Kaur
basic question about DFT-NEGFRK15812021/07/20 11:00
by T. Ozaki
Charge density distribution from the bottom conduction band and top valence bandZ55852021/07/20 10:51
by T. Ozaki
Absolute core electron binding energies with surface slabPavel Ondracka197722021/07/12 23:01
by Pavel Ondracka
Kgird dependence of HS.out valuePES217i35612021/07/02 09:10
by T. Ozaki
Mass of Heat Bath for Nose-Hoover thermostatMauro Sgroi312812021/06/25 16:52
by Lovleen Kaur
Memory problem in supercomputersNinomiya1010122021/06/19 20:55
by Ninomiya
My Workstation restart just when the calculation start runing L.Bechohra25462021/06/17 04:37
by L.Bechohra
kSpin Error: No Bands are FoundSimba166292021/06/15 01:07
by Naoya Yamaguchi
Wrong band structure of BaSnO3 from OpenMXZuzhang Lin59782021/06/13 22:16
by T. Ozaki
Unit of x-axis (k-points) in BANDDAT1 file?Simba55262021/06/13 18:59
by Naoya Yamaguchi
How to Resume the calculations after it crashedSimba34752021/06/13 03:59
by Naoya Yamaguchi
Different Z2 Invariants with and without Band.dispersion 'on'Simba46002021/06/09 22:48
by T. Ozaki
Non-Integer Chern Number (CN)?Simba66782021/06/04 14:21
by Naoya Yamaguchi
SCF setting about geometry optimization or variable cell optimizationZ25342021/06/01 16:56
by Z
Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FHYubin710932021/05/25 22:52
by Simba
stress tensor and band energyPavel Ondracka15712021/05/25 17:29
by Naoya Yamaguchi
spin spiral calculation not convergemani05892021/05/25 05:53
by mani
Chern numberwlliu77472021/05/24 22:39
by Simba
The meaning of Rn in HS.outMao26942021/05/17 17:14
by Mao
A problem about band generating by gnuplotZ25632021/05/12 21:17
by Z
PAO visulizationXin35362021/05/11 02:43
by Naoya Yamaguchi
ERROR: Lapack routine DSTEQR failedmani611862021/05/03 23:10
by Naoya Yamaguchi
Segmentation faultmani211572021/05/03 10:03
by mani
installatin openmx3.9 errorAdam2414902021/04/23 01:35
by Naoya Yamaguchi
An error : "Num. of grids overlapping with atom" after mpirun openmx3.9Adam17312021/04/17 20:51
by Naoya Yamaguchi
input file for the restart calculationreza97912021/04/15 02:17
by Naoya Yamaguchi
Crys-MnO example from workSergey58562021/04/11 18:42
by Mehdi
about "Automatic running test with large-scale systems" (openmx3.9)Hiromi Hayashi05892021/03/30 17:34
by Hiromi Hayashi
Compilation Error: openmx 3.9 Renato210312021/03/04 11:47
by Renato
installatin openmx3.9 with intel-fortran compilersmani1015112021/03/02 23:07
by mehdi
Negative charge Nd ions within DFT+U calculationAleksey19362021/02/19 15:00
by Jhon W. Gonzalez
NEB: how to decide the MD.Opt.criterion valueBorong68502021/02/05 10:27
by Borong
No rule to make target `Cluster_DFT.c', needed by `Cluster_DFT.o'. Stop.Riemann Dearakhshan16682020/12/31 18:56
by Naoya Yamaguchi
STM Simulation doesn't work when solver is ClusterKelvin17202020/12/28 02:42
by Naoya Yamaguchi
How to analyze Orbital magnetic MomentChen Yaqing07372020/12/27 20:58
by Chen Yaqing
determination of Exchange coupling parameterreza49162020/12/22 07:14
by reza

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