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Topics Author Replies Views Last Modified
Energy decompositionJingyang Wang14962021/10/17 21:50
by T. Ozaki
How to put strain on a materialS.Sato14472021/10/15 11:53
by Naoya Yamaguchi
How to calculate eigenstates from HS.outPES217i66392021/10/06 14:44
by Naoya Yamaguchi
Able to make VPS with adpack (no segmentation fault)Malone04332021/09/23 22:52
by Malone
Restarting NEB calculation changes coordinate unitHisashi Higuchi33922021/09/23 12:31
by Hisashi Higuchi
Installation error openmx 3.9Vipin Kumar1312292021/09/22 21:07
by Naoya Yamaguchi
How to calculate the melting point of a compound using the MD simulations?Xuemei Zhang14672021/09/18 11:12
by T. Ozaki
Installation of OpenMX Ver. 3.9 on Ubuntu 18.04.4 LTS on WSL on Windows 10 (64bit)T. Ozaki128982021/08/29 10:52
by T. Ozaki
The result of runtestK. Yamaguchi46022021/08/23 09:12
by K. Yamaguchi
OpenMx-3.9 : segmentation fault at runtime with gcc-9Deepali Rai39322021/08/18 20:20
by Deepali Rai
Compilation advice on 5950x AMD RyzenZsolt17132021/08/15 10:44
by T. Ozaki
bug in patch3.9.4Jhon González35862021/08/15 10:39
by T. Ozaki
orbital order in HS.outRK15742021/08/12 19:40
by Naoya Yamaguchi
Problems with NH MD and multiple continuation runsPavel Ondracka35882021/08/08 06:40
by T. Ozaki
Instability of a function Band_DFT_NonCol in the case of GCCNaoya Yamaguchi14832021/08/07 12:06
by T. Ozaki
Problems with MD restart and rmm-diisvPavel Ondracka35012021/08/04 21:44
by T. Ozaki
Can we calculate only overlap matrix without SCF calculation?RK34802021/08/02 20:22
by Naoya Yamaguchi
Spi-orbit couplingArtem Pulkin18412021/08/01 11:48
by T. Ozaki
Bug in OpenMXArtem Pulkin29492021/08/01 11:11
by T. Ozaki
ScalingSamuel Dechamps16602021/08/01 10:32
by T. Ozaki
Error with gcc v10 +Samuel Dechamps25412021/07/30 12:41
by T. Ozaki
Error occurs when NEB calculation runs Ninomiya76612021/07/21 10:42
by Ninomiya
convegence problems with corehole calculationsPavel Ondračka88772021/07/20 18:41
by T. Ozaki
Temperature fluctations in NVT Nose Hoover MD calculationsLovleen Kaur46282021/07/20 17:27
by Lovleen Kaur
basic question about DFT-NEGFRK15162021/07/20 11:00
by T. Ozaki
Charge density distribution from the bottom conduction band and top valence bandZ55302021/07/20 10:51
by T. Ozaki
Absolute core electron binding energies with surface slabPavel Ondracka197052021/07/12 23:01
by Pavel Ondracka
Kgird dependence of HS.out valuePES217i35102021/07/02 09:10
by T. Ozaki
Mass of Heat Bath for Nose-Hoover thermostatMauro Sgroi311952021/06/25 16:52
by Lovleen Kaur
Memory problem in supercomputersNinomiya109292021/06/19 20:55
by Ninomiya
My Workstation restart just when the calculation start runing L.Bechohra24992021/06/17 04:37
by L.Bechohra
kSpin Error: No Bands are FoundSimba165752021/06/15 01:07
by Naoya Yamaguchi
Wrong band structure of BaSnO3 from OpenMXZuzhang Lin58852021/06/13 22:16
by T. Ozaki
Unit of x-axis (k-points) in BANDDAT1 file?Simba54782021/06/13 18:59
by Naoya Yamaguchi
How to Resume the calculations after it crashedSimba34282021/06/13 03:59
by Naoya Yamaguchi
Different Z2 Invariants with and without Band.dispersion 'on'Simba45542021/06/09 22:48
by T. Ozaki
Non-Integer Chern Number (CN)?Simba66192021/06/04 14:21
by Naoya Yamaguchi
SCF setting about geometry optimization or variable cell optimizationZ24852021/06/01 16:56
by Z
Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FHYubin79762021/05/25 22:52
by Simba
stress tensor and band energyPavel Ondracka15312021/05/25 17:29
by Naoya Yamaguchi
spin spiral calculation not convergemani05452021/05/25 05:53
by mani
Chern numberwlliu76922021/05/24 22:39
by Simba
The meaning of Rn in HS.outMao26432021/05/17 17:14
by Mao
A problem about band generating by gnuplotZ25152021/05/12 21:17
by Z
PAO visulizationXin34942021/05/11 02:43
by Naoya Yamaguchi
ERROR: Lapack routine DSTEQR failedmani69902021/05/03 23:10
by Naoya Yamaguchi
Segmentation faultmani210022021/05/03 10:03
by mani
installatin openmx3.9 errorAdam2413812021/04/23 01:35
by Naoya Yamaguchi
An error : "Num. of grids overlapping with atom" after mpirun openmx3.9Adam16692021/04/17 20:51
by Naoya Yamaguchi
input file for the restart calculationreza97302021/04/15 02:17
by Naoya Yamaguchi

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