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 2436 days ago

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

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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 16 days ago

2 Replies

101 Views

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

Last post by ebousquet « Mon Mar 30, 2020 8:51 am
Replies: 1
by erichmond » Thu Mar 26, 2020 4:26 am
This topic was posted 15 days ago

1 Replies

52 Views

Last post by ebousquet
Mon Mar 30, 2020 8:51 am
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 15 days ago

0 Replies

34 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 122 days ago

4 Replies

405 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 255 days ago
30 Replies

1700 Views

Last post by andyamygto
Wed Feb 26, 2020 3:20 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 120 days ago

2 Replies

280 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 146 days ago

0 Replies

111 Views

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 245 days ago

2 Replies

289 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 205 days ago

1 Replies

142 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 210 days ago

0 Replies

119 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 269 days ago

2 Replies

286 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 358 days ago

1 Replies

553 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 972 days ago

2 Replies

2109 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 373 days ago

1 Replies

467 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 406 days ago

1 Replies

440 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 476 days ago

0 Replies

572 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 487 days ago

1 Replies

461 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 521 days ago

2 Replies

853 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 565 days ago

3 Replies

1404 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 1219 days ago

8 Replies

7273 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 677 days ago

2 Replies

1474 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 630 days ago

1 Replies

784 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 665 days ago

0 Replies

1021 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 689 days ago

0 Replies

748 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 709 days ago

4 Replies

1692 Views

Last post by Nahasamapetilah
Fri May 11, 2018 10:24 am

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