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Topics Author Replies Views Last Modified
Gaussian cube files and periodicitylzotti25792017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter18092017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen15782017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto16412017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz16342017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba18422017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval15892017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto16652017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa56962017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach26192017/08/25 04:35
by G.Banach
how to keep spin directiontata26252017/08/22 11:15
by T. Ozaki
restarttata56252017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang15692017/08/17 13:23
by T. Ozaki
mpich & openmpitata29022017/08/03 17:40
by tata
exchange couplingtata16802017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma15632017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa512752017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil1310432017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya17162017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng411432017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen68932017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham109832017/07/03 01:16
by Daniil
Simulating point chargesDaniil26782017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil78472017/06/27 22:40
by Daniil
Dft-negfJeffri18342017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza15592017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham29242017/06/24 22:26
by Chris Latham
band vs. cluster methodstata27242017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma16472017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP16402017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham26582017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng710462017/06/18 20:38
by Chris Latham
cluster & band calculationstata38582017/06/18 18:41
by tata
negfAsad67692017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil46102017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham26012017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar68092017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)AM88902017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPSArtem Pulkin58622017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)Kylin121682017/05/24 09:26
by T. Ozaki
Output format of the stress tensorPascal Bliem17622017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basisDaniil413352017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math libraryKylin410672017/05/18 11:09
by T. Ozaki
how to compare the energy calculated from openmx and vaspFrank Zhou19662017/05/18 09:27
by T. Ozaki
NEGF.tran.Kgridmmhs57382017/04/28 02:37
by mmhs
Phonon dispersion Fronquer310042017/04/25 07:27
by Kylin
polB SH17322017/04/22 00:42
by Naoya Yamaguchi
No current in NEGF calculationBill Guo79092017/04/20 13:20
by T. Ozaki
LCAO coefficients in real spherical harmonics, trasform into spherical harmonicsP46792017/04/20 13:10
by T. Ozaki
cell depictiontom.h16602017/04/12 18:18
by T. Ozaki

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