Questions for BigDFT

              
Summary Created Submitter Assignee Status
Solved 684159 situations in graphene system 2019-09-23 14:08:08 UTC 2019-09-23 Jui-Cheng Kao Solved
Answered 681851 Computation of the local HGH pseudopotential 2019-07-08 12:30:10 UTC 2019-07-08 Tommi Höynälänmaa Answered
Solved 681284 local part potential 2019-06-07 15:18:01 UTC 2019-06-07 Jyh-Pin Chou Solved
Solved 681192 K-point energies are not computed 2019-06-02 10:26:11 UTC 2019-06-02 Tommi Höynälänmaa Solved
Answered 680715 one & two electron integrals 2019-05-09 09:53:56 UTC 2019-05-09 Alice Hu Answered
Solved 679438 non-orthorhombic cell support 2019-03-23 01:23:12 UTC 2019-03-23 Xiaoming Wang Solved
Solved 678155 External potential 2019-01-28 16:19:44 UTC 2019-01-28 Jyh-Pin Chou Thierry Deutsch Solved
Solved 677919 Full CI calculation 2019-01-18 15:07:40 UTC 2019-01-18 Jyh-Pin Chou Thierry Deutsch Solved
Solved 677868 self-interaction correction 2019-01-17 16:49:37 UTC 2019-01-17 Xiaoming Wang Thierry Deutsch Solved
Solved 677384 spin-orbit coupling 2019-01-07 21:14:42 UTC 2019-01-07 Xiaoming Wang Solved
Solved 676468 One electron computations 2018-11-30 13:30:55 UTC 2018-11-30 Tommi Höynälänmaa Thierry Deutsch Solved
Answered 674499 gcc 6.4.0 openmpi 2.1.5 + intel mkl bigdft 1.8.2 soem tests are failed 2018-09-29 08:19:12 UTC 2018-09-29 Junho Lee Answered
Answered 674032 How to build only shared libraries? 2018-09-16 21:02:35 UTC 2018-09-16 Yuri Answered
Answered 664505 memory usage with linear profile 2018-02-17 00:51:19 UTC 2018-02-17 John Sharley Answered
Solved 664456 ImportError: No module named yaml 2018-02-16 00:31:38 UTC 2018-02-16 John Sharley Solved
Answered 664430 warnings messages in linear-scaling methanol example 2018-02-15 08:02:54 UTC 2018-02-15 John Sharley Answered
Solved 657849 Matrix Density building 2017-09-11 09:01:35 UTC 2017-09-11 Mamy-Rivo Solved
Solved 656812 Problem installing on CentOS with gcc 7.1.0 2017-08-23 22:32:29 UTC 2017-08-23 Aleksey Galipchak Thierry Deutsch Solved
Solved 635900 BigDFT functionals 2017-05-29 03:58:59 UTC 2017-05-29 Mamy-Rivo Solved
Solved 632947 BigDFT Hamiltonian building 2017-05-18 12:34:39 UTC 2017-05-18 Mamy-Rivo Thierry Deutsch Solved
Answered 629894 chiroptical properties of periodic systems 2017-04-28 07:29:01 UTC 2017-04-28 mperezjigato Answered
Solved 481573 Set occupations in yaml format 2017-02-23 20:55:55 UTC 2017-02-23 Olivier Malenfant-Thuot Solved
Solved 403866 compilation problem etsf 2016-11-07 19:48:23 UTC 2016-11-07 sylvian Solved
Solved 403155 Change the make -j value in 1.8 install 2016-10-18 14:40:11 UTC 2016-10-18 Mark Filipiak Solved
Solved 403154 Change prefix in 1.8 installation 2016-10-18 14:37:49 UTC 2016-10-18 Mark Filipiak Solved
Solved 402287 Linking Poisson solver library to CP2k 2016-09-26 11:24:16 UTC 2016-09-26 Juha Ritala Solved
Solved 393637 Non-orthorhombic cell support of Poisson solver 2016-09-13 10:44:57 UTC 2016-09-13 Juha Ritala Solved
Answered 295768 Compiling BigDFT on Lonestar 5 2016-06-29 13:36:04 UTC 2016-06-29 Ali Answered
Solved 293655 Optimizing the structure in gas phase and Solvent 2016-05-13 10:36:41 UTC 2016-05-13 Asif Iqbal Solved
Answered 293654 Choosing hgrid parameter 2016-05-13 10:22:10 UTC 2016-05-13 Asif Iqbal Answered
Answered 292215 BigDFT API MPI question 2016-04-25 15:24:51 UTC 2016-04-25 Jean-François Joly Answered
Solved 291137 Problem with hydrogen molecule ion 2016-04-15 12:52:47 UTC 2016-04-15 Tommi Höynälänmaa Solved
Answered 272617 Changing system specification in-code (api question) 2015-10-19 19:33:43 UTC 2015-10-19 Jean-François Joly Answered
Answered 271748 problem with band structure calculation 2015-09-24 13:08:02 UTC 2015-09-24 Dirk Ziemann Answered
Answered 268612 problem with the atom program 2015-06-27 15:19:19 UTC 2015-06-27 Pavel Answered
Answered 267129 Problems with OpenCL 2015-05-19 16:42:18 UTC 2015-05-19 Jean-François Joly Answered
Answered 265009 download does not work 2015-04-11 18:58:16 UTC 2015-04-11 Manuel Perez Jigato Answered
Solved 258706 psppar file to use with Hartree-Fock calculations 2014-12-06 13:11:55 UTC 2014-12-06 Tommi Höynälänmaa Solved
Answered 257972 Hybrid Functionals question 2014-11-20 15:49:55 UTC 2014-11-20 Jean-François Joly Answered
Solved 256360 API tutorial 2014-10-29 16:26:36 UTC 2014-10-29 Jean-François Joly Solved
Solved 254943 Hydrogen computation does not get accurate enough 2014-09-24 13:02:37 UTC 2014-09-24 Tommi Höynälänmaa Solved
Solved 254015 Helium computation behaves strangely 2014-09-03 13:11:57 UTC 2014-09-03 Tommi Höynälänmaa Solved
Answered 238767 Non-orthorhombic cells 2013-11-06 15:07:45 UTC 2013-11-06 David Tompsett Answered
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Answer contacts for BigDFT