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Topics Author Replies Views Last Modified
Install OpenMX with GCC 10Naoya Yamaguchi114542020/10/27 14:02
by Naoya Yamaguchi
Structure of parallelization in OpenMXAsako Terasawa26592020/10/26 18:00
by Asako Terasawa
Geometry optimization convergence with O(N) methodsMauro Sgroi38662020/10/23 17:04
by Mauro Sgroi
About input files for periodic system under zero biasLei 08572020/10/22 19:51
by Lei
MD energy drift using DC-LNO methodKelvin69782020/10/22 16:09
by Mauro Sgroi
Calculation of electrochemical potential of an electrode in contact with a liquidMauro Sgroi27412020/10/22 15:51
by Mauro Sgroi
scf convergence problem in soc calculationreza49152020/10/21 20:26
by reza
optimization problem reza27812020/10/21 20:24
by reza
Melting temperatureArtem Pulkin17392020/10/21 17:01
by T. Ozaki
About Zeeman termsLiu Jie17272020/10/21 16:42
by T. Ozaki
Can we obtain the orbital decomposition of exchange coupling parameterYi Ding27412020/10/21 16:36
by T. Ozaki
Spin orbit coupling Hamiltonian of isolated atomsChong Wang810412020/10/21 01:01
by T. Ozaki
Segmentation fault with version 3.9.2Mauro Sgroi210832020/10/14 16:45
by Mauro Sgroi
Unfolding cannot assign atoms in supercell-slab calculationsEike F. Schwier2014632020/10/12 17:26
by Naoya Yamaguchi
Error when Installing OpenMX 3.9 Han315262020/10/10 02:28
by Naoya Yamaguchi
Clarification on ESMMauro Sgroi1011532020/10/08 17:52
by Mauro Sgroi
Polarization calculationSergey1112692020/10/08 02:46
by Naoya Yamaguchi
Error of test calculation and automatic running testHase Tsubasa135352020/10/06 13:39
by Naoya Yamaguchi
Problem with md2axsfMauro Sgroi57992020/10/03 02:23
by Mauro Sgroi
Flat bands around E = 0 eVMalone27932020/09/30 18:12
by Zsolt
unit of k-path in gnuband Yuan17162020/09/30 12:43
by Naoya Yamaguchi
Band dispersion of FeZsolt27632020/09/29 18:52
by Zsolt
Large Una energy valuesMalone26952020/09/26 01:45
by Malone
Per-atom energy from divide-conquerArtem Pulkin37352020/09/17 07:13
by Artem Pulkin
Is restart needed for the final state calculation for binding energies of core levels?Pavel Ondracka48302020/09/15 15:23
by Pavel Ondracka
What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR.Lovleen Kaur17782020/09/13 22:10
by Mitsuaki Kawamura
NEGF calculations not startingElie Moujaes07572020/09/11 01:16
by Elie Moujaes
ERROR: Lapack routine in version 3.9.2Mauro Sgroi311822020/09/11 00:45
by Mauro Sgroi
Geometry Optimization with External Electric FieldDihan07672020/08/25 17:18
by Dihan
ESM model on doped trilayer grapheneSamuel Dechamps06902020/08/22 00:50
by Samuel Dechamps
Bad termination for band unfoldingWei Lai27412020/08/16 00:22
by Wei Lai
OpenMX in ubuntu 20.04Te120032020/08/14 17:22
by Naoya Yamaguchi
Charge convergence for non-equilibrium transportSamuel Dechamps07722020/08/12 02:33
by Samuel Dechamps
"scf.restart" before finishing the first calculationMaedeh48252020/08/01 18:29
by Maedeh
Problem with jx calculationsElie Moujaes08572020/07/31 03:58
by Elie Moujaes
Topological invariant calculation for large system with only gamma kpointFrank28092020/07/27 11:46
by Fumiyuki Ishii
converged structuresElie Moujaes27702020/07/25 02:04
by Elie Moujaes
Exchange parameters of NiO rhombohedralElie Moujaes07362020/07/24 10:41
by Elie Moujaes
About mpirunLiu Jie28742020/07/20 15:42
by Liu Jie
Different atomic force from same atomic configuration positionYuanhan27582020/07/20 08:08
by T. Ozaki
MPI problem during compilingEike F. Schwier429272020/07/09 23:13
by Eike F. Schwier
Totally wrong convergence in supercellZuzhang Lin1112592020/07/02 09:45
by Zuzhang Lin
Issue Compiling OpenMX 3.9David19452020/07/01 12:58
by Naoya Yamaguchi
Outputting core electron density?Kelvin27922020/06/27 22:40
by T. Ozaki
HS.Fileout-zero imaginary part of spin mixing (spin=3) while including socMaedeh814442020/06/18 04:09
by Maedeh
Constrained relaxationSergey210052020/06/10 17:17
by T. Ozaki
Electrostatic potential of a moleculeKelvin112742020/06/10 17:07
by T. Ozaki
User-Defined SNAN+FNAN not working?Kelvin17272020/06/10 16:55
by T. Ozaki
DFT-D3 energy changes between v3.9 and v3.8Milica Todorovic411692020/06/10 16:23
by T. Ozaki
installation error-make filedeniz828862020/06/04 22:32
by Deniz

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