Pseudopotentials and PAW datasets

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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 2360 days ago

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Fri Aug 09, 2013 12:56 pm

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DFPT phonon with soc problem:rhoijim must be allocated!

Last post by ebousquet « Sat Jan 18, 2020 4:01 pm
Replies: 15
by onion2440 » Tue Jul 30, 2019 10:33 am
This topic was posted 179 days ago

15 Replies

877 Views

Last post by ebousquet
Sat Jan 18, 2020 4:01 pm
problem with paw input files

Last post by abgs01 « Wed Dec 25, 2019 11:18 am
Replies: 2
by abgs01 » Tue Dec 10, 2019 1:41 pm
This topic was posted 46 days ago

2 Replies

191 Views

Last post by abgs01
Wed Dec 25, 2019 11:18 am
how to define symrel values for LDA+U calculations.

Last post by ebousquet « Thu Dec 19, 2019 8:46 pm
Replies: 2
by abgs01 » Thu Dec 12, 2019 12:35 pm
This topic was posted 44 days ago

2 Replies

202 Views

Last post by ebousquet
Thu Dec 19, 2019 8:46 pm
l-projected spectral function in LDA+DMFT (CTQMC)

Last post by ramsamojkewat « Sat Nov 16, 2019 7:45 am

by ramsamojkewat » Sat Nov 16, 2019 7:45 am
This topic was posted 70 days ago

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Last post by ramsamojkewat
Sat Nov 16, 2019 7:45 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 169 days ago

2 Replies

192 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 130 days ago

1 Replies

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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 134 days ago

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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 194 days ago

2 Replies

217 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 282 days ago

1 Replies

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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 897 days ago

2 Replies

2032 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 297 days ago

1 Replies

406 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 330 days ago

1 Replies

365 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 400 days ago

0 Replies

518 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 411 days ago

1 Replies

401 Views

Last post by torrent
Fri Dec 14, 2018 6:06 pm
Parameter disagreement [SOLVED]

Last post by woffermans « Thu Nov 15, 2018 12:55 pm
Replies: 2
by woffermans » Tue Nov 06, 2018 9:31 am
This topic was posted 445 days ago

2 Replies

781 Views

Last post by woffermans
Thu Nov 15, 2018 12:55 pm
PAW dataset and spin polarized calculations [SOLVED]

Last post by rajaraman « Sat Oct 27, 2018 12:25 pm
Replies: 3
by rajaraman » Sun Sep 23, 2018 8:26 am
This topic was posted 489 days ago

3 Replies

1322 Views

Last post by rajaraman
Sat Oct 27, 2018 12:25 pm
fully-relativistic PP generation using ATOMIC. [SOLVED]

Last post by jbeuken « Wed Aug 15, 2018 11:11 am
Replies: 8
by jiayudai » Wed Dec 07, 2016 7:12 pm
This topic was posted 1144 days ago

8 Replies

6977 Views

Last post by jbeuken
Wed Aug 15, 2018 11:11 am
problem reading xml ONCV PSPs in abinit-8.8.2?

Last post by setten « Wed Aug 15, 2018 10:06 am
Replies: 2
by sartyukhin » Sun Jun 03, 2018 5:23 am
This topic was posted 602 days ago

2 Replies

1148 Views

Last post by setten
Wed Aug 15, 2018 10:06 am
Relativistic pseudopotentials and PAW datasets up to Z=118 ?

Last post by setten « Wed Aug 15, 2018 9:59 am
Replies: 1
by miro_ilias » Thu Jul 19, 2018 8:29 pm
This topic was posted 555 days ago

1 Replies

714 Views

Last post by setten
Wed Aug 15, 2018 9:59 am
Advance Research areas using Abinit

Last post by Arunachalam « Fri Jun 15, 2018 6:48 am

by Arunachalam » Fri Jun 15, 2018 6:48 am
This topic was posted 590 days ago

0 Replies

953 Views

Last post by Arunachalam
Fri Jun 15, 2018 6:48 am
How NL psp. energy is calculated in abinit?

Last post by koalad « Mon May 21, 2018 8:58 pm

by koalad » Mon May 21, 2018 8:58 pm
This topic was posted 614 days ago

0 Replies

688 Views

Last post by koalad
Mon May 21, 2018 8:58 pm
Pseudopotentials and alchemy [SOLVED]

Last post by Nahasamapetilah « Fri May 11, 2018 10:24 am
Replies: 4
by Nahasamapetilah » Wed May 02, 2018 6:11 pm
This topic was posted 633 days ago

4 Replies

1591 Views

Last post by Nahasamapetilah
Fri May 11, 2018 10:24 am
PAW bands calculation stops writing [SOLVED]

Last post by Nahasamapetilah « Thu Apr 19, 2018 2:18 pm
Replies: 2
by Nahasamapetilah » Tue Apr 17, 2018 2:15 pm
This topic was posted 648 days ago

2 Replies

1334 Views

Last post by Nahasamapetilah
Thu Apr 19, 2018 2:18 pm
MettaGGA functionals and associated pseudopotentials

Last post by Hola « Tue Apr 03, 2018 12:01 pm

by Hola » Tue Apr 03, 2018 12:01 pm
This topic was posted 662 days ago

0 Replies

678 Views

Last post by Hola
Tue Apr 03, 2018 12:01 pm
DFT+U

Last post by ebousquet « Tue Mar 06, 2018 10:07 am
Replies: 2
by lakhal » Mon Oct 02, 2017 12:42 pm
This topic was posted 845 days ago

2 Replies

1043 Views

Last post by ebousquet
Tue Mar 06, 2018 10:07 am

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