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Topics Author Replies Views Last Modified
Gaussian cube files and periodicitylzotti24212017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter15872017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen14192017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto14412017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz14792017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba15992017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval13892017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto14972017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa54802017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach24572017/08/25 04:35
by G.Banach
how to keep spin directiontata24462017/08/22 11:15
by T. Ozaki
restarttata54462017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang14062017/08/17 13:23
by T. Ozaki
mpich & openmpitata26452017/08/03 17:40
by tata
exchange couplingtata14872017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma14112017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa58552017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil138072017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya15062017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng47792017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen66682017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham106792017/07/03 01:16
by Daniil
Simulating point chargesDaniil24862017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil76282017/06/27 22:40
by Daniil
Dft-negfJeffri16672017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza14202017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham26492017/06/24 22:26
by Chris Latham
band vs. cluster methodstata25532017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma14472017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP14732017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham24652017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng77012017/06/18 20:38
by Chris Latham
cluster & band calculationstata36272017/06/18 18:41
by tata
negfAsad65922017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil44422017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham24352017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar66052017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)AM86642017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPSArtem Pulkin56292017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)Kylin115412017/05/24 09:26
by T. Ozaki
Output format of the stress tensorPascal Bliem15492017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basisDaniil48532017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math libraryKylin48092017/05/18 11:09
by T. Ozaki
how to compare the energy calculated from openmx and vaspFrank Zhou17072017/05/18 09:27
by T. Ozaki
NEGF.tran.Kgridmmhs55512017/04/28 02:37
by mmhs
Phonon dispersion Fronquer37112017/04/25 07:27
by Kylin
polB SH15602017/04/22 00:42
by Naoya Yamaguchi
No current in NEGF calculationBill Guo76942017/04/20 13:20
by T. Ozaki
LCAO coefficients in real spherical harmonics, trasform into spherical harmonicsP44952017/04/20 13:10
by T. Ozaki
cell depictiontom.h14792017/04/12 18:18
by T. Ozaki

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