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MICCoM Validation
MICCoM Validation Collaboration
Topics: 2

2 Topics

22 Posts

Last post by klweaver630 View the latest post
Tue Feb 14, 2017 6:49 pm
Qbox-SSAGES
Discussions related to coupling with SSAGES
Topics: 1

1 Topics

1 Posts

Last post by fgygi View the latest post
Tue Mar 28, 2017 10:37 pm
SB_project
SB project discussion
Topics: 1

1 Topics

1 Posts

Last post by fgygi View the latest post
Thu Mar 22, 2018 5:20 pm

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56 topics

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An error when apply an electric field

Last post by ngoclinh84phys « Mon Apr 02, 2018 7:28 pm

by ngoclinh84phys » Mon Apr 02, 2018 7:28 pm

0 Replies

71 Views

Last post by ngoclinh84phys
Mon Apr 02, 2018 7:28 pm
Compute bisection orbital in PBE0 calculation

Last post by ngoclinh84phys « Thu Feb 01, 2018 6:25 pm
Replies: 2
by ngoclinh84phys » Wed Jan 31, 2018 9:44 pm

2 Replies

363 Views

Last post by ngoclinh84phys
Thu Feb 01, 2018 6:25 pm
How to know if the bisection orbitals localized or not?

Last post by fgygi « Fri Sep 15, 2017 3:44 pm
Replies: 1
by ngoclinh84phys » Fri Sep 15, 2017 2:20 pm

1 Replies

249 Views

Last post by fgygi
Fri Sep 15, 2017 3:44 pm
PBE0 converges differently between 2 Qbox versions

Last post by fgygi « Thu Sep 14, 2017 10:50 pm
Replies: 1
by dingpan » Thu Aug 31, 2017 7:45 am

1 Replies

424 Views

Last post by fgygi
Thu Sep 14, 2017 10:50 pm
Crash after computing stress tensor

Last post by tbbishop « Thu Jul 27, 2017 9:26 pm
Replies: 3
by tbbishop » Thu Jul 13, 2017 11:24 pm

3 Replies

374 Views

Last post by tbbishop
Thu Jul 27, 2017 9:26 pm
MPI_Abort errors on different node counts for Cori KNL

Last post by tbbishop « Mon Jun 19, 2017 4:03 pm
Replies: 4
by tbbishop » Wed Jun 14, 2017 3:55 am

4 Replies

393 Views

Last post by tbbishop
Mon Jun 19, 2017 4:03 pm
Accuracy in computing the hydrogen ground state energy

Last post by AJAK « Fri May 26, 2017 10:43 am
Replies: 2
by AJAK » Thu May 25, 2017 9:38 am

2 Replies

343 Views

Last post by AJAK
Fri May 26, 2017 10:43 am
XML to QuantumEspresso Wave Function Conversion Tool?

Last post by lesheng « Thu May 18, 2017 4:24 pm
Replies: 3
by kgreeves » Wed Jan 15, 2014 8:16 pm

3 Replies

2091 Views

Last post by lesheng
Thu May 18, 2017 4:24 pm
Error while using bisection command

Last post by lesheng « Mon Feb 13, 2017 8:17 pm
Replies: 8
by lesheng » Fri Feb 10, 2017 2:11 pm

8 Replies

754 Views

Last post by lesheng
Mon Feb 13, 2017 8:17 pm
nglobal

Last post by fgygi « Tue Sep 20, 2016 7:23 pm
Replies: 1
by dingpan » Wed Sep 14, 2016 7:44 pm

1 Replies

420 Views

Last post by fgygi
Tue Sep 20, 2016 7:23 pm
Calculations with k-points

Last post by fgygi « Wed Aug 10, 2016 3:59 am
Replies: 1
by mgerosa » Tue Aug 09, 2016 3:25 pm

1 Replies

449 Views

Last post by fgygi
Wed Aug 10, 2016 3:59 am
Minor input change/bug

Last post by rlmcavoy « Fri May 06, 2016 9:47 pm

by rlmcavoy » Fri May 06, 2016 9:47 pm

0 Replies

387 Views

Last post by rlmcavoy
Fri May 06, 2016 9:47 pm
Sudden changes of total energy and temperature

Last post by fgygi « Thu Jan 14, 2016 9:30 pm
Replies: 2
by lesheng » Mon Dec 07, 2015 3:16 am

2 Replies

821 Views

Last post by fgygi
Thu Jan 14, 2016 9:30 pm
Convert PP from UPF to XML

Last post by lesheng « Mon Nov 30, 2015 6:58 pm
Replies: 2
by lesheng » Sun Nov 29, 2015 7:59 pm

2 Replies

1979 Views

Last post by lesheng
Mon Nov 30, 2015 6:58 pm
transition metal ions in water

Last post by dingpan « Mon Sep 07, 2015 9:05 pm

by dingpan » Mon Sep 07, 2015 9:05 pm

0 Replies

646 Views

Last post by dingpan
Mon Sep 07, 2015 9:05 pm
Release 1.62.3 is available

Last post by fgygi « Mon Sep 07, 2015 7:05 am

by fgygi » Mon Sep 07, 2015 7:05 am

0 Replies

633 Views

Last post by fgygi
Mon Sep 07, 2015 7:05 am
Release 1.62.2 is available

Last post by fgygi « Sun Aug 23, 2015 6:17 pm

by fgygi » Sun Aug 23, 2015 6:17 pm

0 Replies

399 Views

Last post by fgygi
Sun Aug 23, 2015 6:17 pm
Assertion `nbytes % 8 == 0' failed

Last post by dingpan « Thu Jul 30, 2015 12:23 am
Replies: 2
by dingpan » Fri Jul 24, 2015 12:02 am

2 Replies

630 Views

Last post by dingpan
Thu Jul 30, 2015 12:23 am
Selective atom constraints

Last post by fgygi « Fri Jun 26, 2015 9:54 am
Replies: 1
by lordi » Wed Jun 24, 2015 5:31 pm

1 Replies

583 Views

Last post by fgygi
Fri Jun 26, 2015 9:54 am
Large unit cells and metallic slabs

Last post by fgygi « Tue May 26, 2015 6:57 pm

by fgygi » Tue May 26, 2015 6:57 pm

0 Replies

515 Views

Last post by fgygi
Tue May 26, 2015 6:57 pm
Release 1.61.0 is available

Last post by fgygi « Wed May 20, 2015 8:15 pm

by fgygi » Wed May 20, 2015 8:15 pm

0 Replies

1113 Views

Last post by fgygi
Wed May 20, 2015 8:15 pm
Context switching for Qbox objects

Last post by mgoldey « Mon May 18, 2015 10:39 pm
Replies: 3
by mgoldey » Wed Feb 04, 2015 4:53 pm

3 Replies

849 Views

Last post by mgoldey
Mon May 18, 2015 10:39 pm
Can we do TD-DFT calcutions with Qbox??

Last post by nidhimangal « Mon May 04, 2015 11:20 am

by nidhimangal » Mon May 04, 2015 11:20 am

0 Replies

837 Views

Last post by nidhimangal
Mon May 04, 2015 11:20 am
How to add a proton in the system

Last post by fgygi « Sun Mar 29, 2015 11:30 pm
Replies: 1
by nidhimangal » Sun Mar 29, 2015 10:49 pm

1 Replies

896 Views

Last post by fgygi
Sun Mar 29, 2015 11:30 pm
Release 1.60.4 is available

Last post by fgygi « Thu Jan 29, 2015 11:52 pm
Replies: 2
by fgygi » Thu Oct 02, 2014 11:46 pm

2 Replies

981 Views

Last post by fgygi
Thu Jan 29, 2015 11:52 pm

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