Pseudopotentials and PAW datasets

Moderators: torrent, jzwanzig

New Topic

232 topics

Page 1 of 10
- Jump to page:
1
2
3
4
5
…
10
Next

Announcements

Replies

Views

Last post

Marking answers for solved issues

Last post by pouillon « Fri Aug 09, 2013 12:56 pm
Posted in Platform specific questions

by pouillon » Fri Aug 09, 2013 12:56 pm » in Platform specific questions
This topic was posted 2601 days ago

0 Replies

45214 Views

Last post by pouillon
Fri Aug 09, 2013 12:56 pm

Topics

Replies

Views

Last post

LDA+DMFT(Spectral function for 5d +matsubara self-energies)

Last post by fngassam « Tue Sep 22, 2020 2:38 pm

by fngassam » Tue Sep 22, 2020 2:38 pm
This topic is posted today

0 Replies

4 Views

Last post by fngassam
Tue Sep 22, 2020 2:38 pm
l-projected spectral function in LDA+DMFT (CTQMC)

Last post by fngassam « Tue Sep 22, 2020 2:36 pm
Replies: 1
by ramsamojkewat » Sat Nov 16, 2019 7:45 am
This topic was posted 311 days ago

1 Replies

329 Views

Last post by fngassam
Tue Sep 22, 2020 2:36 pm
The eigenvector with band 1 has zero norm

Last post by jbeuken « Fri Jul 17, 2020 3:05 pm
Replies: 5
by miro_ilias » Sat Jul 11, 2020 2:32 pm
This topic was posted 73 days ago

5 Replies

586 Views

Last post by jbeuken
Fri Jul 17, 2020 3:05 pm
convert VASP POTCAR for Abinit

Last post by ebousquet « Thu Jul 16, 2020 4:07 pm
Replies: 5
by miro_ilias » Tue Jul 07, 2020 9:46 pm
This topic was posted 77 days ago

5 Replies

354 Views

Last post by ebousquet
Thu Jul 16, 2020 4:07 pm
H2 example with PAW pseudopotential and spinorbital effects

Last post by ebousquet « Mon Jul 13, 2020 11:59 am
Replies: 1
by miro_ilias » Sun Jul 12, 2020 9:22 pm
This topic was posted 72 days ago

1 Replies

134 Views

Last post by ebousquet
Mon Jul 13, 2020 11:59 am
Reading psml pseudodojo potentials with spin-orbit

Last post by ebousquet « Mon Jul 13, 2020 11:57 am
Replies: 2
by tsirkin » Wed Jan 29, 2020 5:44 pm
This topic was posted 237 days ago

2 Replies

869 Views

Last post by ebousquet
Mon Jul 13, 2020 11:57 am
Help with various Pseudopotential files read in

Last post by gmatteo « Thu Jul 02, 2020 2:43 am
Replies: 1
by Csun » Fri Jun 05, 2020 10:08 pm
This topic was posted 109 days ago

1 Replies

132 Views

Last post by gmatteo
Thu Jul 02, 2020 2:43 am
how to define symrel values for LDA+U calculations.

Last post by abgs01 « Mon Jun 29, 2020 12:21 pm
Replies: 4
by abgs01 » Thu Dec 12, 2019 12:35 pm
This topic was posted 285 days ago

4 Replies

611 Views

Last post by abgs01
Mon Jun 29, 2020 12:21 pm
DOJO Report and Hint explNtion

Last post by erichmond « Tue Jun 09, 2020 8:32 am
Replies: 2
by erichmond » Sat Jun 06, 2020 11:22 am
This topic was posted 108 days ago

2 Replies

174 Views

Last post by erichmond
Tue Jun 09, 2020 8:32 am
Potential problem with Lu JTH v1.1

Last post by ebousquet « Thu Jun 04, 2020 4:07 pm
Replies: 1
by andrewshyichuk » Wed May 06, 2020 7:53 pm
This topic was posted 139 days ago

1 Replies

147 Views

Last post by ebousquet
Thu Jun 04, 2020 4:07 pm
Where to find LDA and hybrid pseudopotentials

Last post by erichmond « Wed May 27, 2020 6:15 am
Replies: 8
by erichmond » Thu Mar 26, 2020 4:26 am
This topic was posted 181 days ago

8 Replies

1319 Views

Last post by erichmond
Wed May 27, 2020 6:15 am
Pseudopotential file pspxc not equal to input ixc [SOLVED]

Last post by andyamygto « Mon Mar 30, 2020 2:19 pm
Replies: 2
by andyamygto » Wed Mar 25, 2020 1:48 pm
This topic was posted 181 days ago

2 Replies

316 Views

Last post by andyamygto
Mon Mar 30, 2020 2:19 pm
Where to find LDA and hybrid pseudopotentials

Last post by erichmond « Thu Mar 26, 2020 4:25 am

by erichmond » Thu Mar 26, 2020 4:25 am
This topic was posted 181 days ago

0 Replies

482 Views

Last post by erichmond
Thu Mar 26, 2020 4:25 am
problem with paw input files

Last post by ebousquet « Tue Mar 03, 2020 4:53 pm
Replies: 4
by abgs01 » Tue Dec 10, 2019 1:41 pm
This topic was posted 287 days ago

4 Replies

665 Views

Last post by ebousquet
Tue Mar 03, 2020 4:53 pm
DFPT phonon with soc problem:rhoijim must be allocated!

Last post by andyamygto « Wed Feb 26, 2020 3:20 am
Replies: 30
by onion2440 » Tue Jul 30, 2019 10:33 am
1

2
This topic was posted 420 days ago
30 Replies

2587 Views

Last post by andyamygto
Wed Feb 26, 2020 3:20 am
Big difference for Fermi energy between Abinit and VASP

Last post by NPike « Sun Oct 27, 2019 9:25 pm
Replies: 2
by onion2440 » Fri Aug 09, 2019 4:11 pm
This topic was posted 410 days ago

2 Replies

579 Views

Last post by NPike
Sun Oct 27, 2019 9:25 pm
Pseudopotential for Pr element with f orbital forzen at core

Last post by ebousquet « Sat Oct 26, 2019 9:39 pm
Replies: 1
by sbphys » Tue Sep 17, 2019 10:44 pm
This topic was posted 371 days ago

1 Replies

305 Views

Last post by ebousquet
Sat Oct 26, 2019 9:39 pm
Pr pseudopotential with f state forzen in core

Last post by sbphys « Fri Sep 13, 2019 5:47 pm

by sbphys » Fri Sep 13, 2019 5:47 pm
This topic was posted 375 days ago

0 Replies

341 Views

Last post by sbphys
Fri Sep 13, 2019 5:47 pm
input file

Last post by hameed1987 « Tue Jul 23, 2019 12:44 pm
Replies: 2
by hameed1987 » Mon Jul 15, 2019 8:44 pm
This topic was posted 435 days ago

2 Replies

439 Views

Last post by hameed1987
Tue Jul 23, 2019 12:44 pm
How to get the Hartwigsen-Goedecker-Hutter pseudopotentials [SOLVED]

Last post by ebousquet « Fri Apr 26, 2019 7:59 am
Replies: 1
by jlwindy » Thu Apr 18, 2019 7:01 am
This topic was posted 524 days ago

1 Replies

747 Views

Last post by ebousquet
Fri Apr 26, 2019 7:59 am
Problem running PAW with HF exchange / hybrid functional

Last post by clickerheroesgame « Fri Apr 19, 2019 6:31 am
Replies: 2
by cgs12 » Fri Aug 11, 2017 8:19 pm
This topic was posted 1138 days ago

2 Replies

2292 Views

Last post by clickerheroesgame
Fri Apr 19, 2019 6:31 am
Pseudopotentials

Last post by ebousquet « Thu Apr 04, 2019 6:09 pm
Replies: 1
by wlsong » Wed Apr 03, 2019 10:52 am
This topic was posted 538 days ago

1 Replies

604 Views

Last post by ebousquet
Thu Apr 04, 2019 6:09 pm
low ecut for Cu, H, C, N, O

Last post by ebousquet « Fri Mar 01, 2019 4:59 pm
Replies: 1
by mdsimulationgroup » Fri Mar 01, 2019 2:59 pm
This topic was posted 571 days ago

1 Replies

600 Views

Last post by ebousquet
Fri Mar 01, 2019 4:59 pm
pw_ecut in JTH PAW dataset

Last post by ryne60 « Fri Dec 21, 2018 9:16 am

by ryne60 » Fri Dec 21, 2018 9:16 am
This topic was posted 641 days ago

0 Replies

781 Views

Last post by ryne60
Fri Dec 21, 2018 9:16 am
--- !BUG src_file: m_paw_finegrid.F90 src_line: 142 mpi_rank

Last post by torrent « Fri Dec 14, 2018 6:06 pm
Replies: 1
by pauwawa87 » Mon Dec 10, 2018 8:00 am
This topic was posted 652 days ago

1 Replies

587 Views

Last post by torrent
Fri Dec 14, 2018 6:06 pm

New Topic

232 topics

Page 1 of 10
- Jump to page:
1
2
3
4
5
…
10
Next

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