Qbox Users Discussion

Forum rules
You must be a registered user to post in this forum. Registered users may also post new topics if they consider that their subject does not correspond to any topic already present on the forum.

Forum

Topics

Posts

Last post

Qbox-SSAGES
Discussions related to coupling with SSAGES
Topics: 1

1 Topics

1 Posts

Last post Alanine dipeptide
by fgygi View the latest post
Tue Mar 28, 2017 10:37 pm

New Topic

85 topics

Topics

Replies

Views

Last post

Core charge data

Last post by Jamoliddin « Wed Nov 18, 2020 8:25 am
Replies: 2
by Jamoliddin » Tue Nov 17, 2020 7:34 am

2 Replies

995433 Views

Last post by Jamoliddin
Wed Nov 18, 2020 8:25 am
Updating saved xml file

Last post by andyx « Tue Sep 08, 2020 11:05 pm
Replies: 2
by andyx » Thu Sep 03, 2020 11:06 pm

2 Replies

327527 Views

Last post by andyx
Tue Sep 08, 2020 11:05 pm
UPF format for SG15 PP v1.2

Last post by fgygi « Fri Feb 14, 2020 6:18 pm
Replies: 1
by mahe » Fri Feb 07, 2020 6:29 pm

1 Replies

249865 Views

Last post by fgygi
Fri Feb 14, 2020 6:18 pm
Constrained optimization and MD with constraints

Last post by fgygi « Mon Oct 14, 2019 2:12 am

by fgygi » Mon Oct 14, 2019 2:12 am

0 Replies

173613 Views

Last post by fgygi
Mon Oct 14, 2019 2:12 am
Plotting electron density and orbitals with VMD

Last post by fgygi « Mon Oct 14, 2019 1:12 am

by fgygi » Mon Oct 14, 2019 1:12 am

0 Replies

177261 Views

Last post by fgygi
Mon Oct 14, 2019 1:12 am
Using xml_grep

Last post by fgygi « Sat Oct 12, 2019 6:43 pm

by fgygi » Sat Oct 12, 2019 6:43 pm

0 Replies

179396 Views

Last post by fgygi
Sat Oct 12, 2019 6:43 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

248528 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

247776 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

398822 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

479945 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

319422 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

395892 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

809132 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

242334 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

241109 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

165201 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

315055 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

316398 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

163903 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

164229 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

163748 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

312801 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

238141 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

163430 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

163699 Views

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

New Topic

85 topics

Return to Board Index

Forum permissions

You cannot post new topics in this forum
You cannot reply to topics in this forum
You cannot edit your posts in this forum
You cannot delete your posts in this forum
You cannot post attachments in this forum