ABINIT Discussion Forums
The meeting place for ABINIT users and developers
Pseudopotentials and PAW datasets
-
- Announcements
- Replies
- Views
- Last post
-
- Marking answers for solved issues
by pouillon » Fri Aug 09, 2013 12:56 pm - 0 Replies
- 39878 Views
- Last post by pouillon
Fri Aug 09, 2013 12:56 pm
- Marking answers for solved issues
-
- Topics
- Replies
- Views
- Last post
-
- input file
by hameed1987 » Mon Jul 15, 2019 8:44 pm - 0 Replies
- 10 Views
- Last post by hameed1987
Mon Jul 15, 2019 8:44 pm
- input file
-
- How should meditate for better concentration in studies?
by Irvin » Tue Jun 25, 2019 8:30 am - 0 Replies
- 55 Views
- Last post by Irvin
Tue Jun 25, 2019 8:30 am
- How should meditate for better concentration in studies?
-
- Pseudopotentials
by wlsong » Wed Apr 03, 2019 10:52 am - 2 Replies
- 227 Views
- Last post by zindara
Tue Jun 18, 2019 4:55 am
- Pseudopotentials
-
- How to get the Hartwigsen-Goedecker-Hutter pseudopotentials [SOLVED]
by jlwindy » Thu Apr 18, 2019 7:01 am - 1 Replies
- 247 Views
- Last post by ebousquet
Fri Apr 26, 2019 7:59 am
- How to get the Hartwigsen-Goedecker-Hutter pseudopotentials [SOLVED]
-
- Problem running PAW with HF exchange / hybrid functional
by cgs12 » Fri Aug 11, 2017 8:19 pm
- 2 Replies
- 1795 Views
- Last post by clickerheroesgame
Fri Apr 19, 2019 6:31 am
- Problem running PAW with HF exchange / hybrid functional
-
- low ecut for Cu, H, C, N, O
by mdsimulationgroup » Fri Mar 01, 2019 3:59 pm - 1 Replies
- 193 Views
- Last post by ebousquet
Fri Mar 01, 2019 5:59 pm
- low ecut for Cu, H, C, N, O
-
- pw_ecut in JTH PAW dataset
by ryne60 » Fri Dec 21, 2018 10:16 am - 0 Replies
- 402 Views
- Last post by ryne60
Fri Dec 21, 2018 10:16 am
- pw_ecut in JTH PAW dataset
-
- --- !BUG src_file: m_paw_finegrid.F90 src_line: 142 mpi_rank
by pauwawa87 » Mon Dec 10, 2018 9:00 am - 1 Replies
- 289 Views
- Last post by torrent
Fri Dec 14, 2018 7:06 pm
- --- !BUG src_file: m_paw_finegrid.F90 src_line: 142 mpi_rank
-
- Parameter disagreement [SOLVED]
by woffermans » Tue Nov 06, 2018 10:31 am - 2 Replies
- 595 Views
- Last post by woffermans
Thu Nov 15, 2018 1:55 pm
- Parameter disagreement [SOLVED]
-
- PAW dataset and spin polarized calculations [SOLVED]
by rajaraman » Sun Sep 23, 2018 8:26 am
- 3 Replies
- 1062 Views
- Last post by rajaraman
Sat Oct 27, 2018 12:25 pm
- PAW dataset and spin polarized calculations [SOLVED]
-
- fully-relativistic PP generation using ATOMIC. [SOLVED]
by jiayudai » Wed Dec 07, 2016 8:12 pm - 8 Replies
- 5673 Views
- Last post by jbeuken
Wed Aug 15, 2018 11:11 am
- fully-relativistic PP generation using ATOMIC. [SOLVED]
-
- problem reading xml ONCV PSPs in abinit-8.8.2?
by sartyukhin » Sun Jun 03, 2018 5:23 am - 2 Replies
- 890 Views
- Last post by setten
Wed Aug 15, 2018 10:06 am
- problem reading xml ONCV PSPs in abinit-8.8.2?
-
- Relativistic pseudopotentials and PAW datasets up to Z=118 ?
by miro_ilias » Thu Jul 19, 2018 8:29 pm - 1 Replies
- 598 Views
- Last post by setten
Wed Aug 15, 2018 9:59 am
- Relativistic pseudopotentials and PAW datasets up to Z=118 ?
-
- Advance Research areas using Abinit
by Arunachalam » Fri Jun 15, 2018 6:48 am - 0 Replies
- 836 Views
- Last post by Arunachalam
Fri Jun 15, 2018 6:48 am
- Advance Research areas using Abinit
-
- How NL psp. energy is calculated in abinit?
by koalad » Mon May 21, 2018 8:58 pm - 0 Replies
- 577 Views
- Last post by koalad
Mon May 21, 2018 8:58 pm
- How NL psp. energy is calculated in abinit?
-
- Pseudopotentials and alchemy [SOLVED]
by Nahasamapetilah » Wed May 02, 2018 6:11 pm - 4 Replies
- 1347 Views
- Last post by Nahasamapetilah
Fri May 11, 2018 10:24 am
- Pseudopotentials and alchemy [SOLVED]
-
- PAW bands calculation stops writing [SOLVED]
by Nahasamapetilah » Tue Apr 17, 2018 2:15 pm - 2 Replies
- 1172 Views
- Last post by Nahasamapetilah
Thu Apr 19, 2018 2:18 pm
- PAW bands calculation stops writing [SOLVED]
-
- MettaGGA functionals and associated pseudopotentials
by Hola » Tue Apr 03, 2018 12:01 pm - 0 Replies
- 585 Views
- Last post by Hola
Tue Apr 03, 2018 12:01 pm
- MettaGGA functionals and associated pseudopotentials
-
- Calculation of energy of diatomic molecules
by oav7459 » Tue Jan 16, 2018 11:52 am - 0 Replies
- 676 Views
- Last post by oav7459
Tue Jan 16, 2018 11:52 am
- Calculation of energy of diatomic molecules
-
- Partial waves and projectors in AtomPAW [SOLVED]
by elchatz » Wed Oct 25, 2017 11:06 am - 2 Replies
- 1000 Views
- Last post by elchatz
Fri Nov 03, 2017 6:29 pm
- Partial waves and projectors in AtomPAW [SOLVED]
-
- pspheads.F90 error on PAW dataset (xml files) [SOLVED]
by AlexandrePy » Tue Oct 03, 2017 9:03 pm
- 1 Replies
- 932 Views
- Last post by AlexandrePy
Wed Oct 04, 2017 6:24 pm
- pspheads.F90 error on PAW dataset (xml files) [SOLVED]
-
- How can I get virtual crystal approximation
by Mutta » Sun Oct 31, 2010 6:10 am - 4 Replies
- 3747 Views
- Last post by mverstra
Tue Oct 03, 2017 3:03 pm
- How can I get virtual crystal approximation
-
- Can I mix different PAW atomic data from GPAW code
by andreichibisov » Fri Jun 07, 2013 12:20 pm - 5 Replies
- 2337 Views
- Last post by harada57
Wed Aug 09, 2017 10:33 am
- Can I mix different PAW atomic data from GPAW code
-
- FAT-band and orientation
by zintlphase » Mon Jul 31, 2017 10:02 pm - 0 Replies
- 645 Views
- Last post by zintlphase
Mon Jul 31, 2017 10:02 pm
- FAT-band and orientation
Who is online
Users browsing this forum: No registered users and 2 guests
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