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Topics Author Replies Views Last Modified
Energy decompositionJingyang Wang114532021/10/17 21:50
by T. Ozaki
How to put strain on a materialS.Sato19002021/10/15 11:53
by Naoya Yamaguchi
How to calculate eigenstates from HS.outPES217i613622021/10/06 14:44
by Naoya Yamaguchi
Able to make VPS with adpack (no segmentation fault)Malone09352021/09/23 22:52
by Malone
Restarting NEB calculation changes coordinate unitHisashi Higuchi38402021/09/23 12:31
by Hisashi Higuchi
Installation error openmx 3.9Vipin Kumar1329542021/09/22 21:07
by Naoya Yamaguchi
How to calculate the melting point of a compound using the MD simulations?Xuemei Zhang110572021/09/18 11:12
by T. Ozaki
Installation of OpenMX Ver. 3.9 on Ubuntu 18.04.4 LTS on WSL on Windows 10 (64bit)T. Ozaki155882021/08/29 10:52
by T. Ozaki
The result of runtestK. Yamaguchi412092021/08/23 09:12
by K. Yamaguchi
OpenMx-3.9 : segmentation fault at runtime with gcc-9Deepali Rai316582021/08/18 20:20
by Deepali Rai
Compilation advice on 5950x AMD RyzenZsolt114602021/08/15 10:44
by T. Ozaki
bug in patch3.9.4Jhon González311642021/08/15 10:39
by T. Ozaki
orbital order in HS.outRK112262021/08/12 19:40
by Naoya Yamaguchi
Problems with NH MD and multiple continuation runsPavel Ondracka310992021/08/08 06:40
by T. Ozaki
Instability of a function Band_DFT_NonCol in the case of GCCNaoya Yamaguchi19982021/08/07 12:06
by T. Ozaki
Problems with MD restart and rmm-diisvPavel Ondracka39572021/08/04 21:44
by T. Ozaki
Can we calculate only overlap matrix without SCF calculation?RK312112021/08/02 20:22
by Naoya Yamaguchi
Spi-orbit couplingArtem Pulkin114212021/08/01 11:48
by T. Ozaki
Bug in OpenMXArtem Pulkin215342021/08/01 11:11
by T. Ozaki
ScalingSamuel Dechamps111202021/08/01 10:32
by T. Ozaki
Error with gcc v10 +Samuel Dechamps210432021/07/30 12:41
by T. Ozaki
Error occurs when NEB calculation runs Ninomiya714572021/07/21 10:42
by Ninomiya
convegence problems with corehole calculationsPavel Ondračka814982021/07/20 18:41
by T. Ozaki
Temperature fluctations in NVT Nose Hoover MD calculationsLovleen Kaur414052021/07/20 17:27
by Lovleen Kaur
basic question about DFT-NEGFRK110382021/07/20 11:00
by T. Ozaki
Charge density distribution from the bottom conduction band and top valence bandZ511242021/07/20 10:51
by T. Ozaki
Absolute core electron binding energies with surface slabPavel Ondracka1914812021/07/12 23:01
by Pavel Ondracka
Kgird dependence of HS.out valuePES217i310112021/07/02 09:10
by T. Ozaki
Mass of Heat Bath for Nose-Hoover thermostatMauro Sgroi320742021/06/25 16:52
by Lovleen Kaur
Memory problem in supercomputersNinomiya1018312021/06/19 20:55
by Ninomiya
My Workstation restart just when the calculation start runing L.Bechohra29802021/06/17 04:37
by L.Bechohra
kSpin Error: No Bands are FoundSimba1611192021/06/15 01:07
by Naoya Yamaguchi
Wrong band structure of BaSnO3 from OpenMXZuzhang Lin517242021/06/13 22:16
by T. Ozaki
Unit of x-axis (k-points) in BANDDAT1 file?Simba510212021/06/13 18:59
by Naoya Yamaguchi
How to Resume the calculations after it crashedSimba39822021/06/13 03:59
by Naoya Yamaguchi
Different Z2 Invariants with and without Band.dispersion 'on'Simba49972021/06/09 22:48
by T. Ozaki
Non-Integer Chern Number (CN)?Simba611572021/06/04 14:21
by Naoya Yamaguchi
SCF setting about geometry optimization or variable cell optimizationZ210632021/06/01 16:56
by Z
Computing Z2 invariant for 1D graphene nanoribbons (GNRs) by Z2FHYubin717882021/05/25 22:52
by Simba
stress tensor and band energyPavel Ondracka19962021/05/25 17:29
by Naoya Yamaguchi
spin spiral calculation not convergemani010422021/05/25 05:53
by mani
Chern numberwlliu712002021/05/24 22:39
by Simba
The meaning of Rn in HS.outMao212162021/05/17 17:14
by Mao
A problem about band generating by gnuplotZ210212021/05/12 21:17
by Z
PAO visulizationXin39172021/05/11 02:43
by Naoya Yamaguchi
ERROR: Lapack routine DSTEQR failedmani621772021/05/03 23:10
by Naoya Yamaguchi
Segmentation faultmani219422021/05/03 10:03
by mani
installatin openmx3.9 errorAdam2422142021/04/23 01:35
by Naoya Yamaguchi
An error : "Num. of grids overlapping with atom" after mpirun openmx3.9Adam112562021/04/17 20:51
by Naoya Yamaguchi
input file for the restart calculationreza913922021/04/15 02:17
by Naoya Yamaguchi

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