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Topics Author Replies Views Last Modified
clustersdeniz13582017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba13792017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval12632017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto13452017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa53252017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach23232017/08/25 04:35
by G.Banach
how to keep spin directiontata23012017/08/22 11:15
by T. Ozaki
restarttata53112017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang12712017/08/17 13:23
by T. Ozaki
mpich & openmpitata24362017/08/03 17:40
by tata
exchange couplingtata13342017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma13042017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa55752017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil135692017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya13442017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng45222017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen64742017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham104542017/07/03 01:16
by Daniil
Simulating point chargesDaniil23332017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil74682017/06/27 22:40
by Daniil
Dft-negfJeffri15152017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza13042017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham24752017/06/24 22:26
by Chris Latham
band vs. cluster methodstata24092017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma13242017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP12982017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham23292017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng74392017/06/18 20:38
by Chris Latham
cluster & band calculationstata34112017/06/18 18:41
by tata
negfAsad64582017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil43152017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham23102017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar63902017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)AM84862017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPSArtem Pulkin54272017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)Kylin19112017/05/24 09:26
by T. Ozaki
Output format of the stress tensorPascal Bliem13732017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basisDaniil44942017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math libraryKylin45992017/05/18 11:09
by T. Ozaki
how to compare the energy calculated from openmx and vaspFrank Zhou14492017/05/18 09:27
by T. Ozaki
NEGF.tran.Kgridmmhs54162017/04/28 02:37
by mmhs
Phonon dispersion Fronquer34622017/04/25 07:27
by Kylin
polB SH14132017/04/22 00:42
by Naoya Yamaguchi
No current in NEGF calculationBill Guo75072017/04/20 13:20
by T. Ozaki
LCAO coefficients in real spherical harmonics, trasform into spherical harmonicsP43332017/04/20 13:10
by T. Ozaki
cell depictiontom.h13662017/04/12 18:18
by T. Ozaki
compiling issuesLuca23912017/04/09 21:45
by Luca
OpenMX input by OpenMX ViewerT. Ozaki05072017/04/08 10:43
by T. Ozaki
tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergencelzotti24072017/04/08 00:36
by lzotti
Can I optimize the "Optimized PAO"?Pui-Wai (Leo) Ma54612017/03/31 17:50
by Pui-Wai (Leo) Ma

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