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Qbox-SSAGES
Discussions related to coupling with SSAGES
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Last post Alanine dipeptide
by fgygi View the latest post
Tue Mar 28, 2017 10:37 pm

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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

984137 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

317173 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

242125 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

168384 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

172006 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

174168 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

240744 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

239990 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

385812 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

464502 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

309010 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

382708 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

783176 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

234522 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

233328 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

159974 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

304671 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

306060 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

158681 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

159034 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

158563 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

302435 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

230378 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

158233 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

158508 Views

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

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