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About input files for periodic system under zero bias
Lei
0
115
2020/10/22 19:51
by Lei
MD energy drift using DC-LNO method
Kelvin
6
310
2020/10/22 16:09
by Mauro Sgroi
Calculation of electrochemical potential of an electrode in contact with a liquid
Mauro Sgroi
2
146
2020/10/22 15:51
by Mauro Sgroi
scf convergence problem in soc calculation
reza
4
173
2020/10/21 20:26
by reza
optimization problem
reza
2
122
2020/10/21 20:24
by reza
Melting temperature
Artem Pulkin
1
115
2020/10/21 17:01
by T. Ozaki
About Zeeman terms
Liu Jie
1
136
2020/10/21 16:42
by T. Ozaki
Can we obtain the orbital decomposition of exchange coupling parameter
Yi Ding
2
140
2020/10/21 16:36
by T. Ozaki
Spin orbit coupling Hamiltonian of isolated atoms
Chong Wang
8
201
2020/10/21 01:01
by T. Ozaki
Segmentation fault with version 3.9.2
Mauro Sgroi
2
139
2020/10/14 16:45
by Mauro Sgroi
Unfolding cannot assign atoms in supercell-slab calculations
Eike F. Schwier
20
324
2020/10/12 17:26
by Naoya Yamaguchi
Error when Installing OpenMX 3.9
Han
3
245
2020/10/10 02:28
by Naoya Yamaguchi
Clarification on ESM
Mauro Sgroi
10
214
2020/10/08 17:52
by Mauro Sgroi
Polarization calculation
Sergey
11
207
2020/10/08 02:46
by Naoya Yamaguchi
Error of test calculation and automatic running test
Hase Tsubasa
1
243
2020/10/06 13:39
by Naoya Yamaguchi
Problem with md2axsf
Mauro Sgroi
5
146
2020/10/03 02:23
by Mauro Sgroi
Flat bands around E = 0 eV
Malone
2
142
2020/09/30 18:12
by Zsolt
unit of k-path in gnuband
Yuan
1
120
2020/09/30 12:43
by Naoya Yamaguchi
Band dispersion of Fe
Zsolt
2
142
2020/09/29 18:52
by Zsolt
Large Una energy values
Malone
2
134
2020/09/26 01:45
by Malone
Per-atom energy from divide-conquer
Artem Pulkin
3
152
2020/09/17 07:13
by Artem Pulkin
Is restart needed for the final state calculation for binding energies of core levels?
Pavel Ondracka
4
193
2020/09/15 15:23
by Pavel Ondracka
What will the value of "NEGF.Channel.Num" for eigen channel calculation in AGNR.
Lovleen Kaur
1
139
2020/09/13 22:10
by Mitsuaki Kawamura
NEGF calculations not starting
Elie Moujaes
0
126
2020/09/11 01:16
by Elie Moujaes
ERROR: Lapack routine in version 3.9.2
Mauro Sgroi
3
170
2020/09/11 00:45
by Mauro Sgroi
Geometry Optimization with External Electric Field
Dihan
0
167
2020/08/25 17:18
by Dihan
ESM model on doped trilayer graphene
Samuel Dechamps
0
138
2020/08/22 00:50
by Samuel Dechamps
Bad termination for band unfolding
Wei Lai
2
151
2020/08/16 00:22
by Wei Lai
OpenMX in ubuntu 20.04
Te
1
338
2020/08/14 17:22
by Naoya Yamaguchi
Charge convergence for non-equilibrium transport
Samuel Dechamps
0
147
2020/08/12 02:33
by Samuel Dechamps
Zeeman term in the OpenMx3.9 have problem
Umar farooq
5
361
2020/08/08 00:57
by eco friendly sponges
"scf.restart" before finishing the first calculation
Maedeh
4
184
2020/08/01 18:29
by Maedeh
Problem with jx calculations
Elie Moujaes
0
190
2020/07/31 03:58
by Elie Moujaes
Topological invariant calculation for large system with only gamma kpoint
Frank
2
202
2020/07/27 11:46
by Fumiyuki Ishii
converged structures
Elie Moujaes
2
171
2020/07/25 02:04
by Elie Moujaes
Exchange parameters of NiO rhombohedral
Elie Moujaes
0
170
2020/07/24 10:41
by Elie Moujaes
About mpirun
Liu Jie
2
187
2020/07/20 15:42
by Liu Jie
Different atomic force from same atomic configuration position
Yuanhan
2
182
2020/07/20 08:08
by T. Ozaki
Crys-MnO example from work
Sergey
4
213
2020/07/11 09:22
by Sergey
MPI problem during compiling
Eike F. Schwier
4
623
2020/07/09 23:13
by Eike F. Schwier
Totally wrong convergence in supercell
Zuzhang Lin
11
302
2020/07/02 09:45
by Zuzhang Lin
Issue Compiling OpenMX 3.9
David
1
241
2020/07/01 12:58
by Naoya Yamaguchi
Outputting core electron density?
Kelvin
2
190
2020/06/27 22:40
by T. Ozaki
HS.Fileout-zero imaginary part of spin mixing (spin=3) while including soc
Maedeh
8
325
2020/06/18 04:09
by Maedeh
Constrained relaxation
Sergey
2
245
2020/06/10 17:17
by T. Ozaki
Electrostatic potential of a molecule
Kelvin
1
262
2020/06/10 17:07
by T. Ozaki
User-Defined SNAN+FNAN not working?
Kelvin
1
188
2020/06/10 16:55
by T. Ozaki
DFT-D3 energy changes between v3.9 and v3.8
Milica Todorovic
4
314
2020/06/10 16:23
by T. Ozaki
installation error-make file
deniz
8
414
2020/06/04 22:32
by Deniz
About building OpenMX on ubuntu
hiroaki tanzawa
0
202
2020/05/26 18:24
by hiroaki tanzawa
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