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Topics Author Replies Views Last Modified
Question regarding Wannier calculationsHashmi54682017/12/14 10:28
by Chi-Cheng Lee
Hubbard U calculationReza13782017/12/14 10:12
by Chi-Cheng Lee
Spin direction in Wannier functionMHirayama13462017/12/04 15:18
by MHirayama
Can the heat transfer rate of the model be calculated by the molecular dynamics calibrated by speedfxj02602017/12/01 16:12
by fxj
MD.Init.Velocityfengxiaojng02382017/11/29 16:26
by fengxiaojng
Convergence criterion for NCDFT-SOCEvgenia Kovaleva13252017/11/26 02:55
by Naoya Yamaguchi
K-vector unit in band structure plotMosahhar22612017/11/23 16:02
by Mosahhar
Gaussian cube files and periodicitylzotti23162017/11/20 23:23
by lzotti
Z2 invariant/Chern numberPeter14572017/11/16 16:46
by Hikaru Sawahata
spin index for Kohn-Sham HamiltonianChen13402017/10/26 20:16
by Daniil
error message()Yukinori Sakamoto13442017/10/12 16:53
by Yukinori Sakamoto
clustersdeniz14042017/09/30 11:59
by T. Ozaki
atomic coordinatesMojtaba14572017/09/28 17:32
by Yung Ting Lee
Augment data in scfoutPeter Koval13122017/09/23 09:28
by T. Ozaki
cell stress and atomic stressYukinori Sakamoto14012017/09/07 17:05
by T. Ozaki
MD step update and mixing weight; specification or problem?Asako Terasawa53892017/09/07 17:01
by T. Ozaki
How to get charge distribution for large supercell?G.Banach23732017/08/25 04:35
by G.Banach
how to keep spin directiontata23662017/08/22 11:15
by T. Ozaki
restarttata53692017/08/17 18:22
by tata
How to calculate binding energy of a core level in bulksChuan-Lu Yang13192017/08/17 13:23
by T. Ozaki
mpich & openmpitata25182017/08/03 17:40
by tata
exchange couplingtata13902017/08/01 22:48
by T. Ozaki
OpenFFT non-orthogonal boxPui-Wai (Leo) Ma13452017/08/01 22:46
by T. Ozaki
Convergence problem?Asako Terasawa56642017/08/01 18:07
by Asako Terasawa
External pseudopotentials and large structuresDaniil136662017/07/17 03:57
by Daniil
Dipole Moment CorrectionSomesh Bhattacharya14002017/07/15 00:11
by Christopher Latham
How to assign Hubbard U values to the two d basis orbitals of Fe atom (LDA+U)?Xiangyang Peng46262017/07/06 11:14
by Xiangyang Peng
about Charge doping ?Viet Hung Nguyen65472017/07/05 02:43
by Viet Hung Nguyen
unable to make VPS for C with adpack (segmentation fault) [CONFIRMED]Chris Latham105322017/07/03 01:16
by Daniil
Simulating point chargesDaniil23782017/06/27 22:57
by Daniil
Density matrices for NC DFTDaniil75232017/06/27 22:40
by Daniil
Dft-negfJeffri15712017/06/27 14:27
by T. Ozaki
STM imagesDaniel Souza13542017/06/27 14:08
by T. Ozaki
Re: electron g factor [SOLVED]Chris Latham25382017/06/24 22:26
by Chris Latham
band vs. cluster methodstata24632017/06/24 21:51
by tata
ELPA OpenMP/MPIPui-Wai (Leo) Ma13722017/06/24 17:22
by T. Ozaki
What is the local y-axis in Wannier calculationsP13642017/06/24 17:05
by T. Ozaki
Electronic entropy appears to be missingChris Latham23802017/06/19 04:35
by Chris Latham
The variable cell optimization of Bi2Te3huiyuan geng75392017/06/18 20:38
by Chris Latham
cluster & band calculationstata34982017/06/18 18:41
by tata
negfAsad65122017/06/08 06:22
by Reza
Wrong Uele for periodic system with large basisDaniil43642017/06/05 21:13
by Daniil
what is the purpose of -Dxt3 in the makefile? [SOLVED]Chris Latham23652017/06/01 19:44
by Chris Latham
variable cell optimizationmosahar64782017/06/01 17:18
by mosahar
Significant mismatch between the bandgap values computed by bandstructure and Dos (Not solved ...)AM85422017/05/28 12:05
by T. Ozaki
Bessel expansion of PAO/VPSArtem Pulkin54982017/05/24 09:45
by T. Ozaki
Memcpy argument memory ranges overlap with MPICH2 (SOLVED)Kylin111402017/05/24 09:26
by T. Ozaki
Output format of the stress tensorPascal Bliem14332017/05/23 17:36
by Yung Ting Lee
Segmentation fault in _IO_vfprintf with large basisDaniil46272017/05/19 05:02
by Daniil
Compile openMX with Intel Compiler and ACML math libraryKylin46762017/05/18 11:09
by T. Ozaki

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