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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
- 37274 Views
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Fri Aug 09, 2013 12:56 pm
- Marking answers for solved issues
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- low ecut for Cu, H, C, N, O
by mdsimulationgroup » Fri Mar 01, 2019 3:59 pm - 1 Replies
- 36 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
- 278 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
- 156 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
- 386 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
- 678 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
- 4084 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
- 600 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
- 458 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
- 687 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
- 463 Views
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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
- 1082 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
- 912 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
- 485 Views
- Last post by Hola
Tue Apr 03, 2018 12:01 pm
- MettaGGA functionals and associated pseudopotentials
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- Problem running PAW with HF exchange / hybrid functional
by cgs12 » Fri Aug 11, 2017 8:19 pm
- 1 Replies
- 1521 Views
- Last post by LeonardFlaherty
Wed Jan 17, 2018 8:24 am
- Problem running PAW with HF exchange / hybrid functional
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- Calculation of energy of diatomic molecules
by oav7459 » Tue Jan 16, 2018 11:52 am - 0 Replies
- 531 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
- 822 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
- 780 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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- How can I get virtual crystal approximation
by Mutta » Sun Oct 31, 2010 6:10 am - 4 Replies
- 3518 Views
- Last post by mverstra
Tue Oct 03, 2017 3:03 pm
- How can I get virtual crystal approximation
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- Can I mix different PAW atomic data from GPAW code
by andreichibisov » Fri Jun 07, 2013 12:20 pm - 5 Replies
- 2082 Views
- Last post by harada57
Wed Aug 09, 2017 10:33 am
- Can I mix different PAW atomic data from GPAW code
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- FAT-band and orientation
by zintlphase » Mon Jul 31, 2017 10:02 pm - 0 Replies
- 537 Views
- Last post by zintlphase
Mon Jul 31, 2017 10:02 pm
- FAT-band and orientation
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- How to use GLLBSC function in ABINIT
by jinling » Mon Jul 03, 2017 3:38 pm - 0 Replies
- 607 Views
- Last post by jinling
Mon Jul 03, 2017 3:38 pm
- How to use GLLBSC function in ABINIT
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- how to generate local pseudopotentials?
by jiayudai » Thu Jun 15, 2017 5:09 pm - 0 Replies
- 569 Views
- Last post by jiayudai
Thu Jun 15, 2017 5:09 pm
- how to generate local pseudopotentials?
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- Core level in the valence
by elchatz » Mon May 22, 2017 2:49 pm - 0 Replies
- 565 Views
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Mon May 22, 2017 2:49 pm
- Core level in the valence
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- question about extension_switch in ONCVPSP pseudos
by gregory » Thu Mar 09, 2017 5:50 pm - 1 Replies
- 792 Views
- Last post by setten
Thu May 11, 2017 12:02 pm
- question about extension_switch in ONCVPSP pseudos
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