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Topics Author Replies Views Last Modified
Convergence criterion for NCDFT-SOCEvgenia Kovaleva12982017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar22472017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti22982017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter14312017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen13222017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto13252017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz13892017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba14262017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval12952017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto13822017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa53632017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach23552017/08/25 04:35
by G.Banach
how to keep spin directiontata23342017/08/22 11:15
by T. Ozaki
restarttata53462017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang13052017/08/17 13:23
by T. Ozaki
mpich & openmpitata24802017/08/03 17:40
by tata
exchange couplingtata13672017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma13312017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa56212017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil136232017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya13782017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng45812017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen65212017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham105052017/07/03 01:16
by Daniil
Simulating point chargesDaniil23642017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil75032017/06/27 22:40
by Daniil
Dft-negfJeffri15532017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza13352017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham25112017/06/24 22:26
by Chris Latham
band vs. cluster methodstata24392017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma13522017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP13382017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham23632017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng74962017/06/18 20:38
by Chris Latham
cluster & band calculationstata34612017/06/18 18:41
by tata
negfAsad64882017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil43432017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham23462017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar64482017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)AM85192017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPSArtem Pulkin54722017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)Kylin110452017/05/24 09:26
by T. Ozaki
Output format of the stress tensorPascal Bliem14132017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basisDaniil45732017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math libraryKylin46482017/05/18 11:09
by T. Ozaki
how to compare the energy calculated from openmx and vaspFrank Zhou15092017/05/18 09:27
by T. Ozaki
NEGF.tran.Kgridmmhs54492017/04/28 02:37
by mmhs
Phonon dispersion Fronquer35012017/04/25 07:27
by Kylin
polB SH14442017/04/22 00:42
by Naoya Yamaguchi
No current in NEGF calculationBill Guo75502017/04/20 13:20
by T. Ozaki

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