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Topics Author Replies Views Last Modified
atomic coordinatesMojtaba12192017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval11642017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto12282017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa52172017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach22062017/08/25 04:35
by G.Banach
how to keep spin directiontata21832017/08/22 11:15
by T. Ozaki
restarttata51812017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang11812017/08/17 13:23
by T. Ozaki
mpich & openmpitata22652017/08/03 17:40
by tata
exchange couplingtata12112017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma12182017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa53812017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil133972017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya12232017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng43252017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen63392017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham102972017/07/03 01:16
by Daniil
Simulating point chargesDaniil22062017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil73362017/06/27 22:40
by Daniil
Dft-negfJeffri13862017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza12142017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham23132017/06/24 22:26
by Chris Latham
band vs. cluster methodstata22722017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma12222017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP11952017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham22342017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng72852017/06/18 20:38
by Chris Latham
cluster & band calculationstata32422017/06/18 18:41
by tata
negfAsad63442017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil42002017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham21982017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar62442017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)AM83762017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPSArtem Pulkin52722017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)Kylin14862017/05/24 09:26
by T. Ozaki
Output format of the stress tensorPascal Bliem12432017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basisDaniil42662017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math libraryKylin44252017/05/18 11:09
by T. Ozaki
how to compare the energy calculated from openmx and vaspFrank Zhou12782017/05/18 09:27
by T. Ozaki
NEGF.tran.Kgridmmhs52932017/04/28 02:37
by mmhs
Phonon dispersion Fronquer33182017/04/25 07:27
by Kylin
polB SH12862017/04/22 00:42
by Naoya Yamaguchi
No current in NEGF calculationBill Guo73562017/04/20 13:20
by T. Ozaki
LCAO coefficients in real spherical harmonics, trasform into spherical harmonicsP42202017/04/20 13:10
by T. Ozaki
cell depictiontom.h12622017/04/12 18:18
by T. Ozaki
compiling issuesLuca22522017/04/09 21:45
by Luca
OpenMX input by OpenMX ViewerT. Ozaki03762017/04/08 10:43
by T. Ozaki
tips for NEGF calculations: Mulliken charges, basis sets, ghost atoms, convergencelzotti22672017/04/08 00:36
by lzotti
Can I optimize the "Optimized PAO"?Pui-Wai (Leo) Ma53232017/03/31 17:50
by Pui-Wai (Leo) Ma
gap calculation with homo-lumoMaedeh22532017/03/27 15:31
by Maedeh

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