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Pseudopotentials and PAW datasets
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- Marking answers for solved issues
by pouillon » Fri Aug 09, 2013 12:56 pm - 0 Replies
- 41335 Views
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Fri Aug 09, 2013 12:56 pm
- Marking answers for solved issues
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- DFPT phonon with soc problem:rhoijim must be allocated!
by onion2440 » Tue Jul 30, 2019 10:33 am
- 8 Replies
- 215 Views
- Last post by Hola
Mon Oct 07, 2019 3:17 pm
- DFPT phonon with soc problem:rhoijim must be allocated!
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- Pseudopotential for Pr element with f orbital forzen at core
by sbphys » Tue Sep 17, 2019 10:44 pm - 0 Replies
- 16 Views
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Tue Sep 17, 2019 10:44 pm
- Pseudopotential for Pr element with f orbital forzen at core
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- Pr pseudopotential with f state forzen in core
by sbphys » Fri Sep 13, 2019 5:47 pm - 0 Replies
- 6 Views
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Fri Sep 13, 2019 5:47 pm
- Pr pseudopotential with f state forzen in core
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- Big difference for Fermi energy between Abinit and VASP
by onion2440 » Fri Aug 09, 2019 4:11 pm
- 1 Replies
- 85 Views
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Sat Aug 10, 2019 3:59 am
- Big difference for Fermi energy between Abinit and VASP
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- input file
by hameed1987 » Mon Jul 15, 2019 8:44 pm - 2 Replies
- 129 Views
- Last post by hameed1987
Tue Jul 23, 2019 12:44 pm
- input file
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- How to get the Hartwigsen-Goedecker-Hutter pseudopotentials [SOLVED]
by jlwindy » Thu Apr 18, 2019 7:01 am - 1 Replies
- 363 Views
- Last post by ebousquet
Fri Apr 26, 2019 7:59 am
- How to get the Hartwigsen-Goedecker-Hutter pseudopotentials [SOLVED]
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- Problem running PAW with HF exchange / hybrid functional
by cgs12 » Fri Aug 11, 2017 8:19 pm
- 2 Replies
- 1945 Views
- Last post by clickerheroesgame
Fri Apr 19, 2019 6:31 am
- Problem running PAW with HF exchange / hybrid functional
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- Pseudopotentials
by wlsong » Wed Apr 03, 2019 10:52 am - 1 Replies
- 334 Views
- Last post by ebousquet
Thu Apr 04, 2019 6:09 pm
- Pseudopotentials
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- low ecut for Cu, H, C, N, O
by mdsimulationgroup » Fri Mar 01, 2019 3:59 pm - 1 Replies
- 282 Views
- Last post by ebousquet
Fri Mar 01, 2019 5:59 pm
- low ecut for Cu, H, C, N, O
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- pw_ecut in JTH PAW dataset
by ryne60 » Fri Dec 21, 2018 10:16 am - 0 Replies
- 464 Views
- Last post by ryne60
Fri Dec 21, 2018 10:16 am
- pw_ecut in JTH PAW dataset
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- --- !BUG src_file: m_paw_finegrid.F90 src_line: 142 mpi_rank
by pauwawa87 » Mon Dec 10, 2018 9:00 am - 1 Replies
- 349 Views
- Last post by torrent
Fri Dec 14, 2018 7:06 pm
- --- !BUG src_file: m_paw_finegrid.F90 src_line: 142 mpi_rank
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- Parameter disagreement [SOLVED]
by woffermans » Tue Nov 06, 2018 10:31 am - 2 Replies
- 695 Views
- Last post by woffermans
Thu Nov 15, 2018 1:55 pm
- Parameter disagreement [SOLVED]
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- PAW dataset and spin polarized calculations [SOLVED]
by rajaraman » Sun Sep 23, 2018 8:26 am
- 3 Replies
- 1226 Views
- Last post by rajaraman
Sat Oct 27, 2018 12:25 pm
- PAW dataset and spin polarized calculations [SOLVED]
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- fully-relativistic PP generation using ATOMIC. [SOLVED]
by jiayudai » Wed Dec 07, 2016 8:12 pm - 8 Replies
- 6477 Views
- Last post by jbeuken
Wed Aug 15, 2018 11:11 am
- fully-relativistic PP generation using ATOMIC. [SOLVED]
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- problem reading xml ONCV PSPs in abinit-8.8.2?
by sartyukhin » Sun Jun 03, 2018 5:23 am - 2 Replies
- 982 Views
- Last post by setten
Wed Aug 15, 2018 10:06 am
- problem reading xml ONCV PSPs in abinit-8.8.2?
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- Relativistic pseudopotentials and PAW datasets up to Z=118 ?
by miro_ilias » Thu Jul 19, 2018 8:29 pm - 1 Replies
- 660 Views
- Last post by setten
Wed Aug 15, 2018 9:59 am
- Relativistic pseudopotentials and PAW datasets up to Z=118 ?
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- Advance Research areas using Abinit
by Arunachalam » Fri Jun 15, 2018 6:48 am - 0 Replies
- 908 Views
- Last post by Arunachalam
Fri Jun 15, 2018 6:48 am
- Advance Research areas using Abinit
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- How NL psp. energy is calculated in abinit?
by koalad » Mon May 21, 2018 8:58 pm - 0 Replies
- 630 Views
- Last post by koalad
Mon May 21, 2018 8:58 pm
- How NL psp. energy is calculated in abinit?
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- Pseudopotentials and alchemy [SOLVED]
by Nahasamapetilah » Wed May 02, 2018 6:11 pm - 4 Replies
- 1479 Views
- Last post by Nahasamapetilah
Fri May 11, 2018 10:24 am
- Pseudopotentials and alchemy [SOLVED]
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- PAW bands calculation stops writing [SOLVED]
by Nahasamapetilah » Tue Apr 17, 2018 2:15 pm - 2 Replies
- 1280 Views
- Last post by Nahasamapetilah
Thu Apr 19, 2018 2:18 pm
- PAW bands calculation stops writing [SOLVED]
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- MettaGGA functionals and associated pseudopotentials
by Hola » Tue Apr 03, 2018 12:01 pm - 0 Replies
- 626 Views
- Last post by Hola
Tue Apr 03, 2018 12:01 pm
- MettaGGA functionals and associated pseudopotentials
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- Calculation of energy of diatomic molecules
by oav7459 » Tue Jan 16, 2018 11:52 am - 0 Replies
- 734 Views
- Last post by oav7459
Tue Jan 16, 2018 11:52 am
- Calculation of energy of diatomic molecules
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- Partial waves and projectors in AtomPAW [SOLVED]
by elchatz » Wed Oct 25, 2017 11:06 am - 2 Replies
- 1081 Views
- Last post by elchatz
Fri Nov 03, 2017 6:29 pm
- Partial waves and projectors in AtomPAW [SOLVED]
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- pspheads.F90 error on PAW dataset (xml files) [SOLVED]
by AlexandrePy » Tue Oct 03, 2017 9:03 pm
- 1 Replies
- 1012 Views
- Last post by AlexandrePy
Wed Oct 04, 2017 6:24 pm
- pspheads.F90 error on PAW dataset (xml files) [SOLVED]
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